CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	no	C2V	¹A₁
1	2	yes	C2	¹A

Conformer 1 (C2V)

Jump to S1C2

Energy calculated at mPW1PW91/6-311G**

	hartrees
Energy at 0K	-312.295315
Energy at 298.15K	-312.310843
HF Energy	-312.295315
Nuclear repulsion energy	315.569999

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at mPW1PW91/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3131	2996	45.95
2	A₁	3063	2931	52.67
3	A₁	3049	2917	17.36
4	A₁	2974	2846	94.48
5	A₁	1538	1472	3.30
6	A₁	1511	1446	8.66
7	A₁	1497	1432	0.00
8	A₁	1463	1400	0.17
9	A₁	1416	1355	2.30
10	A₁	1343	1285	2.21
11	A₁	1186	1135	2.73
12	A₁	1083	1036	8.82
13	A₁	1026	981	18.34
14	A₁	931	890	8.19
15	A₁	432	414	0.47
16	A₁	321	307	0.25
17	A₁	103	99	0.13
18	A₂	3123	2988	0.00
19	A₂	3097	2963	0.00
20	A₂	2998	2869	0.00
21	A₂	1502	1437	0.00
22	A₂	1320	1263	0.00
23	A₂	1272	1217	0.00
24	A₂	1181	1130	0.00
25	A₂	899	860	0.00
26	A₂	769	736	0.00
27	A₂	231	221	0.00
28	A₂	136	130	0.00
29	A₂	72	69	0.00
30	B₁	3123	2988	128.08
31	B₁	3097	2963	4.22
32	B₁	2996	2866	112.14
33	B₁	1502	1437	17.04
34	B₁	1323	1266	1.26
35	B₁	1279	1224	4.11
36	B₁	1204	1152	4.28
37	B₁	912	873	3.68
38	B₁	772	738	4.26
39	B₁	233	223	0.23
40	B₁	157	150	5.31
41	B₁	56	54	0.24
42	B₂	3131	2996	22.11
43	B₂	3063	2930	3.60
44	B₂	3049	2917	39.80
45	B₂	2963	2835	13.65
46	B₂	1520	1454	10.72
47	B₂	1508	1443	0.75
48	B₂	1496	1431	1.98
49	B₂	1417	1355	4.83
50	B₂	1413	1352	38.31
51	B₂	1329	1271	8.01
52	B₂	1187	1135	252.84
53	B₂	1135	1086	2.51
54	B₂	1069	1022	0.19
55	B₂	908	868	2.18
56	B₂	518	495	5.57
57	B₂	250	239	0.73

Unscaled Zero Point Vibrational Energy (zpe) 42639.0 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 40792.7 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at mPW1PW91/6-311G**

A	B	C
0.45653	0.02669	0.02594

See section I.F.4 to change rotational constant units

Geometric Data calculated at mPW1PW91/6-311G**

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.384
C2	0.000	1.174	-0.392
C3	0.000	-1.174	-0.392
C4	0.000	2.374	0.531
C5	0.000	-2.374	0.531
C6	0.000	3.693	-0.228
C7	0.000	-3.693	-0.228
H8	0.886	1.197	-1.047
H9	-0.886	1.197	-1.047
H10	-0.886	-1.197	-1.047
H11	0.886	-1.197	-1.047
H12	0.877	2.307	1.182
H13	-0.877	2.307	1.182
H14	-0.877	-2.307	1.182
H15	0.877	-2.307	1.182
H16	0.000	4.542	0.459
H17	-0.882	3.787	-0.867
H18	0.882	3.787	-0.867
H19	0.000	-4.542	0.459
H20	0.882	-3.787	-0.867
H21	-0.882	-3.787	-0.867

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19	H20	H21
O1		1.4067	1.4067	2.3782	2.3782	3.7434	3.7434	2.0649	2.0649	2.0649	2.0649	2.5940	2.5940	2.5940	2.5940	4.5426	4.0840	4.0840	4.5426	4.0840	4.0840
C2	1.4067		2.3472	1.5142	3.6654	2.5250	4.8696	1.1019	1.1019	2.6141	2.6141	2.1285	2.1285	3.9193	3.9193	3.4741	2.7984	2.7984	5.7785	5.0603	5.0603
C3	1.4067	2.3472		3.6654	1.5142	4.8696	2.5250	2.6141	2.6141	1.1019	1.1019	3.9193	3.9193	2.1285	2.1285	5.7785	5.0603	5.0603	3.4741	2.7984	2.7984
C4	2.3782	1.5142	3.6654		4.7471	1.5224	6.1141	2.1587	2.1587	4.0031	4.0031	1.0937	1.0937	4.8064	4.8064	2.1696	2.1748	2.1748	6.9159	6.3781	6.3781
C5	2.3782	3.6654	1.5142	4.7471		6.1141	1.5224	4.0031	4.0031	2.1587	2.1587	4.8064	4.8064	1.0937	1.0937	6.9159	6.3781	6.3781	2.1696	2.1748	2.1748
C6	3.7434	2.5250	4.8696	1.5224	6.1141		7.3864	2.7726	2.7726	5.0369	5.0369	2.1624	2.1624	6.2257	6.2257	1.0915	1.0934	1.0934	8.2637	7.5587	7.5587
C7	3.7434	4.8696	2.5250	6.1141	1.5224	7.3864		5.0369	5.0369	2.7726	2.7726	6.2257	6.2257	2.1624	2.1624	8.2637	7.5587	7.5587	1.0915	1.0934	1.0934
H8	2.0649	1.1019	2.6141	2.1587	4.0031	2.7726	5.0369		1.7720	2.9784	2.3940	2.4897	3.0506	4.5114	4.1527	3.7736	3.1409	2.5958	5.9989	4.9868	5.2910
H9	2.0649	1.1019	2.6141	2.1587	4.0031	2.7726	5.0369	1.7720		2.3940	2.9784	3.0506	2.4897	4.1527	4.5114	3.7736	2.5958	3.1409	5.9989	5.2910	4.9868
H10	2.0649	2.6141	1.1019	4.0031	2.1587	5.0369	2.7726	2.9784	2.3940		1.7720	4.5114	4.1527	2.4897	3.0506	5.9989	4.9868	5.2910	3.7736	3.1409	2.5958
H11	2.0649	2.6141	1.1019	4.0031	2.1587	5.0369	2.7726	2.3940	2.9784	1.7720		4.1527	4.5114	3.0506	2.4897	5.9989	5.2910	4.9868	3.7736	2.5958	3.1409
H12	2.5940	2.1285	3.9193	1.0937	4.8064	2.1624	6.2257	2.4897	3.0506	4.5114	4.1527		1.7537	4.9364	4.6143	2.5071	3.0788	2.5267	6.9428	6.4288	6.6651
H13	2.5940	2.1285	3.9193	1.0937	4.8064	2.1624	6.2257	3.0506	2.4897	4.1527	4.5114	1.7537		4.6143	4.9364	2.5071	2.5267	3.0788	6.9428	6.6651	6.4288
H14	2.5940	3.9193	2.1285	4.8064	1.0937	6.2257	2.1624	4.5114	4.1527	2.4897	3.0506	4.9364	4.6143		1.7537	6.9428	6.4288	6.6651	2.5071	3.0788	2.5267
H15	2.5940	3.9193	2.1285	4.8064	1.0937	6.2257	2.1624	4.1527	4.5114	3.0506	2.4897	4.6143	4.9364	1.7537		6.9428	6.6651	6.4288	2.5071	2.5267	3.0788
H16	4.5426	3.4741	5.7785	2.1696	6.9159	1.0915	8.2637	3.7736	3.7736	5.9989	5.9989	2.5071	2.5071	6.9428	6.9428		1.7623	1.7623	9.0839	8.4793	8.4793
H17	4.0840	2.7984	5.0603	2.1748	6.3781	1.0934	7.5587	3.1409	2.5958	4.9868	5.2910	3.0788	2.5267	6.4288	6.6651	1.7623		1.7646	8.4793	7.7759	7.5731
H18	4.0840	2.7984	5.0603	2.1748	6.3781	1.0934	7.5587	2.5958	3.1409	5.2910	4.9868	2.5267	3.0788	6.6651	6.4288	1.7623	1.7646		8.4793	7.5731	7.7759
H19	4.5426	5.7785	3.4741	6.9159	2.1696	8.2637	1.0915	5.9989	5.9989	3.7736	3.7736	6.9428	6.9428	2.5071	2.5071	9.0839	8.4793	8.4793		1.7623	1.7623
H20	4.0840	5.0603	2.7984	6.3781	2.1748	7.5587	1.0934	4.9868	5.2910	3.1409	2.5958	6.4288	6.6651	3.0788	2.5267	8.4793	7.7759	7.5731	1.7623		1.7646
H21	4.0840	5.0603	2.7984	6.3781	2.1748	7.5587	1.0934	5.2910	4.9868	2.5958	3.1409	6.6651	6.4288	2.5267	3.0788	8.4793	7.5731	7.7759	1.7623	1.7646

picture of di-n-propyl ether state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C4	108.957	O1	C2	H8	110.201
O1	C2	H9	110.201	O1	C3	C5	108.957
O1	C3	H10	110.201	O1	C3	H11	110.201
C2	O1	C3	113.077	C2	C4	C6	112.514
C2	C4	H12	108.332	C2	C4	H13	108.332
C3	C5	C7	112.514	C3	C5	H14	108.332
C3	C5	H15	108.332	C4	C2	H8	110.215
C4	C2	H9	110.215	C4	C6	H16	111.134
C4	C6	H17	111.431	C4	C6	H18	111.431
C5	C3	H10	110.215	C5	C3	H11	110.215
C5	C7	H19	111.134	C5	C7	H20	111.431
C5	C7	H21	111.431	C6	C4	H12	110.429
C6	C4	H13	110.429	C7	C5	H14	110.429
C7	C5	H15	110.429	H8	C2	H9	107.041
H10	C3	H11	107.041	H12	C4	H13	106.595
H14	C5	H15	106.595	H16	C6	H17	107.528
H16	C6	H18	107.528	H17	C6	H18	107.587
H19	C7	H20	107.528	H19	C7	H21	107.528
H20	C7	H21	107.587

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-311G** Charges (e)

Number	Element	Mulliken
1	O	-0.372
2	C	0.002
3	C	0.002
4	C	-0.291
5	C	-0.291
6	C	-0.345
7	C	-0.345
8	H	0.096
9	H	0.096
10	H	0.096
11	H	0.096
12	H	0.132
13	H	0.132
14	H	0.132
15	H	0.132
16	H	0.127
17	H	0.119
18	H	0.119
19	H	0.127
20	H	0.119
21	H	0.119

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	-0.947	0.947
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.900	0.000	0.000
y	0.000	-43.787	0.000
z	0.000	0.000	-47.209

Traceless
	x	y	z
x	-0.402	0.000	0.000
y	0.000	2.767	0.000
z	0.000	0.000	-2.365

Polar
3z²-r²	-4.731
x²-y²	-2.113
xy	0.000
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	9.627	0.000	0.000
y	0.000	13.803	0.000
z	0.000	0.000	10.096

<r²> (average value of r²) Å²

<r²>	431.701
(<r²>)^1/2	20.777

Conformer 2 (C2)

Jump to S1C1

Energy calculated at mPW1PW91/6-311G**

	hartrees
Energy at 0K	-312.296247
Energy at 298.15K	-312.311998
HF Energy	-312.296247
Nuclear repulsion energy	325.997133

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at mPW1PW91/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3146	3010	7.06
2	A	3124	2989	60.93
3	A	3093	2959	11.30
4	A	3056	2924	2.91
5	A	3053	2921	7.92
6	A	3006	2876	9.22
7	A	2976	2847	99.23
8	A	1533	1467	4.49
9	A	1513	1448	4.72
10	A	1497	1432	6.98
11	A	1480	1416	1.04
12	A	1455	1392	2.17
13	A	1414	1352	2.79
14	A	1380	1320	0.00
15	A	1321	1264	3.42
16	A	1276	1221	0.24
17	A	1187	1136	7.47
18	A	1151	1101	10.30
19	A	1101	1053	7.89
20	A	967	925	7.84
21	A	926	886	7.28
22	A	912	873	0.04
23	A	756	723	0.20
24	A	483	462	0.13
25	A	332	318	0.30
26	A	267	256	0.51
27	A	166	159	0.05
28	A	113	108	0.02
29	A	45	43	0.00
30	B	3146	3010	51.07
31	B	3124	2989	30.86
32	B	3093	2959	28.56
33	B	3056	2923	75.97
34	B	3053	2921	49.35
35	B	3003	2873	101.93
36	B	2965	2837	15.37
37	B	1513	1448	0.02
38	B	1511	1445	15.89
39	B	1496	1431	10.36
40	B	1480	1416	5.66
41	B	1414	1353	16.75
42	B	1402	1341	30.24
43	B	1375	1316	12.43
44	B	1311	1254	4.15
45	B	1284	1229	7.23
46	B	1193	1141	102.62
47	B	1180	1129	91.41
48	B	1118	1069	15.50
49	B	1038	993	35.53
50	B	938	897	1.03
51	B	893	854	0.54
52	B	789	755	2.89
53	B	501	479	1.56
54	B	324	310	0.52
55	B	219	210	2.64
56	B	170	163	4.33
57	B	76	73	1.40

Unscaled Zero Point Vibrational Energy (zpe) 42695.5 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 40846.8 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at mPW1PW91/6-311G**

A	B	C
0.18023	0.03727	0.03550

See section I.F.4 to change rotational constant units

Geometric Data calculated at mPW1PW91/6-311G**

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.111
C2	0.026	1.175	0.887
C3	-0.026	-1.175	0.887
C4	0.000	2.377	-0.035
C5	0.000	-2.377	-0.035
C6	-1.266	2.460	-0.876
C7	1.266	-2.460	-0.876
H8	-0.843	1.197	1.565
H9	0.930	1.192	1.514
H10	0.843	-1.197	1.565
H11	-0.930	-1.192	1.514
H12	0.879	2.332	-0.685
H13	0.108	3.278	0.579
H14	-0.879	-2.332	-0.685
H15	-0.108	-3.278	0.579
H16	-1.242	3.323	-1.545
H17	-1.382	1.562	-1.483
H18	-2.153	2.553	-0.243
H19	1.242	-3.323	-1.545
H20	1.382	-1.562	-1.483
H21	2.153	-2.553	-0.243

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19	H20	H21
O1		1.4077	1.4077	2.3817	2.3817	2.9381	2.9381	2.0629	2.0619	2.0629	2.0619	2.6161	3.3125	2.6161	3.3125	3.9156	2.6252	3.3590	3.9156	2.6252	3.3590
C2	1.4077		2.3501	1.5152	3.6697	2.5356	4.2261	1.1023	1.1006	2.5988	2.6281	2.1298	2.1269	3.9476	4.4650	3.4837	2.7834	2.8152	5.2560	3.8656	4.4387
C3	1.4077	2.3501		3.6697	1.5152	4.2261	2.5356	2.5988	2.6281	1.1023	1.1006	3.9476	4.4650	2.1298	2.1269	5.2560	3.8656	4.4387	3.4837	2.7834	2.8152
C4	2.3817	1.5152	3.6697		4.7545	1.5226	5.0708	2.1592	2.1608	4.0057	4.0000	1.0943	1.0949	4.8342	5.6891	2.1721	2.1617	2.1706	6.0267	4.4184	5.3844
C5	2.3817	3.6697	1.5152	4.7545		5.0708	1.5226	4.0057	4.0000	2.1592	2.1608	4.8342	5.6891	1.0943	1.0949	6.0267	4.4184	5.3844	2.1721	2.1617	2.1706
C6	2.9381	2.5356	4.2261	1.5226	5.0708		5.5342	2.7809	3.4851	4.8769	4.3774	2.1582	2.1620	4.8114	6.0317	1.0920	1.0906	1.0938	6.3398	4.8539	6.1019
C7	2.9381	4.2261	2.5356	5.0708	1.5226	5.5342		4.8769	4.3774	2.7809	3.4851	4.8114	6.0317	2.1582	2.1620	6.3398	4.8539	6.1019	1.0920	1.0906	1.0938
H8	2.0629	1.1023	2.5988	2.1592	4.0057	2.7809	4.8769		1.7736	2.9281	2.3909	3.0518	2.4912	4.1850	4.6406	3.7881	3.1166	2.6125	5.8696	4.6745	5.1295
H9	2.0619	1.1006	2.6281	2.1608	4.0000	3.4851	4.3774	1.7736		2.3909	3.0232	2.4770	2.4292	4.5300	4.6826	4.3148	3.8032	3.8011	5.4624	4.0945	4.3137
H10	2.0629	2.5988	1.1023	4.0057	2.1592	4.8769	2.7809	2.9281	2.3909		1.7736	4.1850	4.6406	3.0518	2.4912	5.8696	4.6745	5.1295	3.7881	3.1166	2.6125
H11	2.0619	2.6281	1.1006	4.0000	2.1608	4.3774	3.4851	2.3909	3.0232	1.7736		4.5300	4.6826	2.4770	2.4292	5.4624	4.0945	4.3137	4.3148	3.8032	3.8011
H12	2.6161	2.1298	3.9476	1.0943	4.8342	2.1582	4.8114	3.0518	2.4770	4.1850	4.5300		1.7564	4.9841	5.8340	2.4950	2.5192	3.0729	5.7317	4.0060	5.0678
H13	3.3125	2.1269	4.4650	1.0949	5.6891	2.1620	6.0317	2.4912	2.4292	4.6406	4.6826	1.7564		5.8340	6.5588	2.5169	3.0687	2.5130	7.0263	5.4121	6.2336
H14	2.6161	3.9476	2.1298	4.8342	1.0943	4.8114	2.1582	4.1850	4.5300	3.0518	2.4770	4.9841	5.8340		1.7564	5.7317	4.0060	5.0678	2.4950	2.5192	3.0729
H15	3.3125	4.4650	2.1269	5.6891	1.0949	6.0317	2.1620	4.6406	4.6826	2.4912	2.4292	5.8340	6.5588	1.7564		7.0263	5.4121	6.2336	2.5169	3.0687	2.5130
H16	3.9156	3.4837	5.2560	2.1721	6.0267	1.0920	6.3398	3.7881	4.3148	5.8696	5.4624	2.4950	2.5169	5.7317	7.0263		1.7685	1.7657	7.0962	5.5459	6.9111
H17	2.6252	2.7834	3.8656	2.1617	4.4184	1.0906	4.8539	3.1166	3.8032	4.6745	4.0945	2.5192	3.0687	4.0060	5.4121	1.7685		1.7651	5.5459	4.1711	5.5653
H18	3.3590	2.8152	4.4387	2.1706	5.3844	1.0938	6.1019	2.6125	3.8011	5.1295	4.3137	3.0729	2.5130	5.0678	6.2336	1.7657	1.7651		6.9111	5.5653	6.6804
H19	3.9156	5.2560	3.4837	6.0267	2.1721	6.3398	1.0920	5.8696	5.4624	3.7881	4.3148	5.7317	7.0263	2.4950	2.5169	7.0962	5.5459	6.9111		1.7685	1.7657
H20	2.6252	3.8656	2.7834	4.4184	2.1617	4.8539	1.0906	4.6745	4.0945	3.1166	3.8032	4.0060	5.4121	2.5192	3.0687	5.5459	4.1711	5.5653	1.7685		1.7651
H21	3.3590	4.4387	2.8152	5.3844	2.1706	6.1019	1.0938	5.1295	4.3137	2.6125	3.8011	5.0678	6.2336	3.0729	2.5130	6.9111	5.5653	6.6804	1.7657	1.7651

picture of di-n-propyl ether state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C4	109.095	O1	C2	H8	109.956
O1	C2	H9	109.976	O1	C3	C5	109.095
O1	C3	H10	109.956	O1	C3	H11	109.976
C2	O1	C3	113.181	C2	C4	C6	113.169
C2	C4	H12	108.324	C2	C4	H13	108.069
C3	C5	C7	113.169	C3	C5	H14	108.324
C3	C5	H15	108.069	C4	C2	H8	110.165
C4	C2	H9	110.389	C4	C6	H16	111.284
C4	C6	H17	110.542	C4	C6	H18	111.060
C5	C3	H10	110.165	C5	C3	H11	110.389
C5	C7	H19	111.284	C5	C7	H20	110.542
C5	C7	H21	111.060	C6	C4	H12	110.039
C6	C4	H13	110.305	C7	C5	H14	110.039
C7	C5	H15	110.305	H8	C2	H9	107.245
H10	C3	H11	107.245	H12	C4	H13	106.699
H14	C5	H15	106.699	H16	C6	H17	108.246
H16	C6	H18	107.758	H17	C6	H18	107.816
H19	C7	H20	108.246	H19	C7	H21	107.758
H20	C7	H21	107.816

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-311G** Charges (e)

Number	Element	Mulliken
1	O	-0.370
2	C	-0.017
3	C	-0.017
4	C	-0.289
5	C	-0.289
6	C	-0.336
7	C	-0.336
8	H	0.098
9	H	0.107
10	H	0.098
11	H	0.107
12	H	0.133
13	H	0.121
14	H	0.133
15	H	0.121
16	H	0.120
17	H	0.138
18	H	0.111
19	H	0.120
20	H	0.138
21	H	0.111

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	1.021	1.021
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.862	0.385	0.000
y	0.385	-43.984	0.000
z	0.000	0.000	-45.804

Traceless
	x	y	z
x	-1.968	0.385	0.000
y	0.385	2.349	0.000
z	0.000	0.000	-0.381

Polar
3z²-r²	-0.762
x²-y²	-2.878
xy	0.385
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	10.302	-0.516	0.000
y	-0.516	12.452	0.000
z	0.000	0.000	10.455

<r²> (average value of r²) Å²

<r²>	342.827
(<r²>)^1/2	18.516

All results from a given calculation for C₃H₇OC₃H₇ (di-n-propyl ether)

using model chemistry: mPW1PW91/6-311G**

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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All results from a given calculation for C3H7OC3H7 (di-n-propyl ether)

using model chemistry: mPW1PW91/6-311G**

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

All results from a given calculation for C₃H₇OC₃H₇ (di-n-propyl ether)