CCCBDB calculation results Page

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

Conformer 1 (C2V)

Jump to S1C2

Energy calculated at B3LYP/6-31+G**

	hartrees
Energy at 0K	-312.321023
Energy at 298.15K	-312.336496
HF Energy	-312.321023
Nuclear repulsion energy	313.410958

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 B3LYP/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3109	2997	50.81
2	A₁	3045	2936	56.23
3	A₁	3033	2924	21.23
4	A₁	2962	2856	105.08
5	A₁	1535	1480	1.91
6	A₁	1513	1458	7.95
7	A₁	1500	1446	0.00
8	A₁	1454	1402	0.14
9	A₁	1419	1368	1.96
10	A₁	1341	1293	1.95
11	A₁	1169	1127	2.28
12	A₁	1059	1021	7.51
13	A₁	994	959	21.09
14	A₁	924	891	5.96
15	A₁	434	418	0.72
16	A₁	316	305	0.42
17	A₁	105	101	0.21
18	A₂	3102	2990	0.00
19	A₂	3077	2967	0.00
20	A₂	2984	2877	0.00
21	A₂	1505	1451	0.00
22	A₂	1315	1268	0.00
23	A₂	1267	1221	0.00
24	A₂	1176	1134	0.00
25	A₂	899	866	0.00
26	A₂	766	739	0.00
27	A₂	232	223	0.00
28	A₂	135	130	0.00
29	A₂	75	73	0.00
30	B₁	3102	2991	139.86
31	B₁	3077	2967	3.55
32	B₁	2982	2875	111.43
33	B₁	1505	1451	16.52
34	B₁	1318	1271	0.94
35	B₁	1275	1229	3.39
36	B₁	1197	1155	5.26
37	B₁	910	878	3.12
38	B₁	768	741	2.58
39	B₁	234	226	0.32
40	B₁	156	150	6.41
41	B₁	58	55	0.33
42	B₂	3108	2997	24.91
43	B₂	3044	2935	3.17
44	B₂	3033	2924	48.20
45	B₂	2950	2844	14.97
46	B₂	1520	1465	9.91
47	B₂	1509	1455	0.03
48	B₂	1498	1445	3.07
49	B₂	1419	1368	6.06
50	B₂	1408	1358	32.11
51	B₂	1328	1281	14.13
52	B₂	1150	1108	252.25
53	B₂	1124	1083	2.23
54	B₂	1045	1008	0.24
55	B₂	897	865	1.46
56	B₂	513	494	4.60
57	B₂	253	244	0.74

Unscaled Zero Point Vibrational Energy (zpe) 42410.4 cm^-1
Scaled (by 0.9642) Zero Point Vibrational Energy (zpe) 40892.2 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 B3LYP/6-31+G**

A	B	C
0.45244	0.02626	0.02553

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

Geometric Data calculated at B3LYP/6-31+G**

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.382
C2	0.000	1.188	-0.396
C3	0.000	-1.188	-0.396
C4	0.000	2.394	0.536
C5	0.000	-2.394	0.536
C6	0.000	3.723	-0.228
C7	0.000	-3.723	-0.228
H8	0.889	1.209	-1.050
H9	-0.889	1.209	-1.050
H10	-0.889	-1.209	-1.050
H11	0.889	-1.209	-1.050
H12	0.880	2.331	1.188
H13	-0.880	2.331	1.188
H14	-0.880	-2.331	1.188
H15	0.880	-2.331	1.188
H16	0.000	4.572	0.462
H17	-0.885	3.817	-0.869
H18	0.885	3.817	-0.869
H19	0.000	-4.572	0.462
H20	0.885	-3.817	-0.869
H21	-0.885	-3.817	-0.869

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		1.4198	1.4198	2.3984	2.3984	3.7723	3.7723	2.0746	2.0746	2.0746	2.0746	2.6186	2.6186	2.6186	2.6186	4.5723	4.1133	4.1133	4.5723	4.1133	4.1133
C2	1.4198		2.3754	1.5235	3.7003	2.5403	4.9130	1.1041	1.1041	2.6387	2.6387	2.1419	2.1419	3.9577	3.9577	3.4910	2.8145	2.8145	5.8229	5.1045	5.1045
C3	1.4198	2.3754		3.7003	1.5235	4.9130	2.5403	2.6387	2.6387	1.1041	1.1041	3.9577	3.9577	2.1419	2.1419	5.8229	5.1045	5.1045	3.4910	2.8145	2.8145
C4	2.3984	1.5235	3.7003		4.7871	1.5329	6.1636	2.1697	2.1697	4.0352	4.0352	1.0967	1.0967	4.8501	4.8501	2.1793	2.1868	2.1868	6.9656	6.4287	6.4287
C5	2.3984	3.7003	1.5235	4.7871		6.1636	1.5329	4.0352	4.0352	2.1697	2.1697	4.8501	4.8501	1.0967	1.0967	6.9656	6.4287	6.4287	2.1793	2.1868	2.1868
C6	3.7723	2.5403	4.9130	1.5329	6.1636		7.4450	2.7898	2.7898	5.0779	5.0779	2.1712	2.1712	6.2791	6.2791	1.0946	1.0965	1.0965	8.3229	7.6184	7.6184
C7	3.7723	4.9130	2.5403	6.1636	1.5329	7.4450		5.0779	5.0779	2.7898	2.7898	6.2791	6.2791	2.1712	2.1712	8.3229	7.6184	7.6184	1.0946	1.0965	1.0965
H8	2.0746	1.1041	2.6387	2.1697	4.0352	2.7898	5.0779		1.7778	3.0012	2.4180	2.5033	3.0650	4.5463	4.1882	3.7928	3.1595	2.6145	6.0410	5.0295	5.3331
H9	2.0746	1.1041	2.6387	2.1697	4.0352	2.7898	5.0779	1.7778		2.4180	3.0012	3.0650	2.5033	4.1882	4.5463	3.7928	2.6145	3.1595	6.0410	5.3331	5.0295
H10	2.0746	2.6387	1.1041	4.0352	2.1697	5.0779	2.7898	3.0012	2.4180		1.7778	4.5463	4.1882	2.5033	3.0650	6.0410	5.0295	5.3331	3.7928	3.1595	2.6145
H11	2.0746	2.6387	1.1041	4.0352	2.1697	5.0779	2.7898	2.4180	3.0012	1.7778		4.1882	4.5463	3.0650	2.5033	6.0410	5.3331	5.0295	3.7928	2.6145	3.1595
H12	2.6186	2.1419	3.9577	1.0967	4.8501	2.1712	6.2791	2.5033	3.0650	4.5463	4.1882		1.7593	4.9835	4.6626	2.5137	3.0903	2.5369	6.9965	6.4832	6.7191
H13	2.6186	2.1419	3.9577	1.0967	4.8501	2.1712	6.2791	3.0650	2.5033	4.1882	4.5463	1.7593		4.6626	4.9835	2.5137	2.5369	3.0903	6.9965	6.7191	6.4832
H14	2.6186	3.9577	2.1419	4.8501	1.0967	6.2791	2.1712	4.5463	4.1882	2.5033	3.0650	4.9835	4.6626		1.7593	6.9965	6.4832	6.7191	2.5137	3.0903	2.5369
H15	2.6186	3.9577	2.1419	4.8501	1.0967	6.2791	2.1712	4.1882	4.5463	3.0650	2.5033	4.6626	4.9835	1.7593		6.9965	6.7191	6.4832	2.5137	2.5369	3.0903
H16	4.5723	3.4910	5.8229	2.1793	6.9656	1.0946	8.3229	3.7928	3.7928	6.0410	6.0410	2.5137	2.5137	6.9965	6.9965		1.7676	1.7676	9.1433	8.5398	8.5398
H17	4.1133	2.8145	5.1045	2.1868	6.4287	1.0965	7.6184	3.1595	2.6145	5.0295	5.3331	3.0903	2.5369	6.4832	6.7191	1.7676		1.7701	8.5398	7.8369	7.6344
H18	4.1133	2.8145	5.1045	2.1868	6.4287	1.0965	7.6184	2.6145	3.1595	5.3331	5.0295	2.5369	3.0903	6.7191	6.4832	1.7676	1.7701		8.5398	7.6344	7.8369
H19	4.5723	5.8229	3.4910	6.9656	2.1793	8.3229	1.0946	6.0410	6.0410	3.7928	3.7928	6.9965	6.9965	2.5137	2.5137	9.1433	8.5398	8.5398		1.7676	1.7676
H20	4.1133	5.1045	2.8145	6.4287	2.1868	7.6184	1.0965	5.0295	5.3331	3.1595	2.6145	6.4832	6.7191	3.0903	2.5369	8.5398	7.8369	7.6344	1.7676		1.7701
H21	4.1133	5.1045	2.8145	6.4287	2.1868	7.6184	1.0965	5.3331	5.0295	2.6145	3.1595	6.7191	6.4832	2.5369	3.0903	8.5398	7.6344	7.8369	1.7676	1.7701

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	109.098	O1	C2	H8	109.938
O1	C2	H9	109.938	O1	C3	C5	109.098
O1	C3	H10	109.938	O1	C3	H11	109.938
C2	O1	C3	113.546	C2	C4	C6	112.430
C2	C4	H12	108.568	C2	C4	H13	108.568
C3	C5	C7	112.430	C3	C5	H14	108.568
C3	C5	H15	108.568	C4	C2	H8	110.306
C4	C2	H9	110.306	C4	C6	H16	110.975
C4	C6	H17	111.463	C4	C6	H18	111.463
C5	C3	H10	110.306	C5	C3	H11	110.306
C5	C7	H19	110.975	C5	C7	H20	111.463
C5	C7	H21	111.463	C6	C4	H12	110.212
C6	C4	H13	110.212	C7	C5	H14	110.212
C7	C5	H15	110.212	H8	C2	H9	107.240
H10	C3	H11	107.240	H12	C4	H13	106.662
H14	C5	H15	106.662	H16	C6	H17	107.550
H16	C6	H18	107.550	H17	C6	H18	107.643
H19	C7	H20	107.550	H19	C7	H21	107.550
H20	C7	H21	107.643

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31+G** Charges (e)

Number	Element	Mulliken
1	O	-0.338
2	C	-0.137
3	C	-0.137
4	C	-0.070
5	C	-0.070
6	C	-0.589
7	C	-0.589
8	H	0.114
9	H	0.114
10	H	0.114
11	H	0.114
12	H	0.150
13	H	0.150
14	H	0.150
15	H	0.150
16	H	0.149
17	H	0.145
18	H	0.145
19	H	0.149
20	H	0.145
21	H	0.145

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	-1.034	1.034
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.701	0.000	0.000
y	0.000	-44.219	0.000
z	0.000	0.000	-48.275

Traceless
	x	y	z
x	-0.454	0.000	0.000
y	0.000	3.268	0.000
z	0.000	0.000	-2.815

Polar
3z²-r²	-5.630
x²-y²	-2.481
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	9.982	0.000	0.000
y	0.000	14.180	0.000
z	0.000	0.000	10.683

<r²> (average value of r²) Å²

<r²>	438.613
(<r²>)^1/2	20.943

Conformer 2 (C2)

Jump to S1C1

Energy calculated at B3LYP/6-31+G**

	hartrees
Energy at 0K	-312.320810
Energy at 298.15K	-312.336466
HF Energy	-312.320810
Nuclear repulsion energy	323.174204

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 B3LYP/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3125	3013	12.00
2	A	3099	2989	61.53
3	A	3070	2960	11.97
4	A	3036	2928	1.33
5	A	3034	2925	16.09
6	A	2988	2881	9.36
7	A	2962	2856	109.88
8	A	1530	1475	3.24
9	A	1514	1459	5.11
10	A	1500	1446	6.01
11	A	1484	1431	0.64
12	A	1448	1396	3.10
13	A	1415	1364	1.56
14	A	1380	1330	0.72
15	A	1313	1266	2.57
16	A	1267	1221	0.04
17	A	1177	1135	6.27
18	A	1141	1100	8.41
19	A	1080	1041	7.66
20	A	953	919	9.70
21	A	921	888	8.28
22	A	897	865	0.67
23	A	752	725	0.43
24	A	478	461	0.05
25	A	329	317	0.27
26	A	267	257	0.51
27	A	166	160	0.08
28	A	109	105	0.08
29	A	46	44	0.00
30	B	3124	3013	49.29
31	B	3099	2989	40.27
32	B	3070	2960	35.20
33	B	3036	2927	40.44
34	B	3034	2925	100.72
35	B	2985	2879	105.61
36	B	2950	2844	16.51
37	B	1513	1459	5.03
38	B	1512	1458	8.55
39	B	1498	1445	12.51
40	B	1484	1431	4.36
41	B	1417	1367	14.55
42	B	1395	1345	30.11
43	B	1375	1326	20.37
44	B	1305	1258	2.82
45	B	1278	1232	6.75
46	B	1178	1136	4.84
47	B	1154	1113	171.30
48	B	1105	1065	31.38
49	B	1025	989	38.52
50	B	935	901	1.20
51	B	873	841	0.17
52	B	787	759	1.85
53	B	498	480	1.38
54	B	323	312	0.41
55	B	215	208	1.34
56	B	163	157	5.47
57	B	76	73	1.80

Unscaled Zero Point Vibrational Energy (zpe) 42441.4 cm^-1
Scaled (by 0.9642) Zero Point Vibrational Energy (zpe) 40922.0 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 B3LYP/6-31+G**

A	B	C
0.17862	0.03636	0.03450

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

Geometric Data calculated at B3LYP/6-31+G**

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.118
C2	0.002	1.188	0.897
C3	-0.002	-1.188	0.897
C4	0.000	2.400	-0.028
C5	0.000	-2.400	-0.028
C6	-1.259	2.511	-0.895
C7	1.259	-2.511	-0.895
H8	-0.886	1.205	1.553
H9	0.893	1.206	1.547
H10	0.886	-1.205	1.553
H11	-0.893	-1.206	1.547
H12	0.892	2.352	-0.665
H13	0.106	3.297	0.597
H14	-0.892	-2.352	-0.665
H15	-0.106	-3.297	0.597
H16	-1.218	3.399	-1.535
H17	-1.369	1.633	-1.537
H18	-2.160	2.589	-0.274
H19	1.218	-3.399	-1.535
H20	1.369	-1.633	-1.537
H21	2.160	-2.589	-0.274

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		1.4205	1.4205	2.4044	2.4044	2.9864	2.9864	2.0727	2.0723	2.0727	2.0723	2.6350	3.3330	2.6350	3.3330	3.9713	2.6986	3.3944	3.9713	2.6986	3.3944
C2	1.4205		2.3765	1.5244	3.7054	2.5597	4.2984	1.1046	1.1031	2.6346	2.6380	2.1418	2.1323	3.9718	4.4964	3.5059	2.8291	2.8298	5.3325	3.9689	4.5050
C3	1.4205	2.3765		3.7054	1.5244	4.2984	2.5597	2.6346	2.6380	1.1046	1.1031	3.9718	4.4964	2.1418	2.1323	5.3325	3.9689	4.5050	3.5059	2.8291	2.8298
C4	2.4044	1.5244	3.7054		4.7998	1.5327	5.1435	2.1707	2.1688	4.0352	4.0354	1.0973	1.0981	4.8770	5.7318	2.1801	2.1774	2.1819	6.1141	4.5184	5.4420
C5	2.4044	3.7054	1.5244	4.7998		5.1435	1.5327	4.0352	4.0354	2.1707	2.1688	4.8770	5.7318	1.0973	1.0981	6.1141	4.5184	5.4420	2.1801	2.1774	2.1819
C6	2.9864	2.5597	4.2984	1.5327	5.1435		5.6182	2.7995	3.5070	4.9404	4.4631	2.1688	2.1693	4.8827	6.1063	1.0953	1.0937	1.0969	6.4400	4.9489	6.1714
C7	2.9864	4.2984	2.5597	5.1435	1.5327	5.6182		4.9404	4.4631	2.7995	3.5070	4.8827	6.1063	2.1688	2.1693	6.4400	4.9489	6.1714	1.0953	1.0937	1.0969
H8	2.0727	1.1046	2.6346	2.1707	4.0352	2.7995	4.9404		1.7794	2.9922	2.4117	3.0657	2.5047	4.1926	4.6682	3.8026	3.1568	2.6220	5.9299	4.7636	5.1975
H9	2.0723	1.1031	2.6380	2.1688	4.0354	3.5070	4.4631	1.7794		2.4117	3.0021	2.4917	2.4275	4.5548	4.7096	4.3319	3.8489	3.8144	5.5513	4.2192	4.3963
H10	2.0727	2.6346	1.1046	4.0352	2.1707	4.9404	2.7995	2.9922	2.4117		1.7794	4.1926	4.6682	3.0657	2.5047	5.9299	4.7636	5.1975	3.8026	3.1568	2.6220
H11	2.0723	2.6380	1.1031	4.0354	2.1688	4.4631	3.5070	2.4117	3.0021	1.7794		4.5548	4.7096	2.4917	2.4275	5.5513	4.2192	4.3963	4.3319	3.8489	3.8144
H12	2.6350	2.1418	3.9718	1.0973	4.8770	2.1688	4.8827	3.0657	2.4917	4.1926	4.5548		1.7613	5.0313	5.8737	2.5104	2.5278	3.0857	5.8258	4.1072	5.1165
H13	3.3330	2.1323	4.4964	1.0981	5.7318	2.1693	6.1063	2.5047	2.4275	4.6682	4.7096	1.7613		5.8737	6.5970	2.5117	3.0821	2.5285	7.1144	5.5181	6.2944
H14	2.6350	3.9718	2.1418	4.8770	1.0973	4.8827	2.1688	4.1926	4.5548	3.0657	2.4917	5.0313	5.8737		1.7613	5.8258	4.1072	5.1165	2.5104	2.5278	3.0857
H15	3.3330	4.4964	2.1323	5.7318	1.0981	6.1063	2.1693	4.6682	4.7096	2.5047	2.4275	5.8737	6.5970	1.7613		7.1144	5.5181	6.2944	2.5117	3.0821	2.5285
H16	3.9713	3.5059	5.3325	2.1801	6.1141	1.0953	6.4400	3.8026	4.3319	5.9299	5.5513	2.5104	2.5117	5.8258	7.1144		1.7727	1.7704	7.2210	5.6578	6.9896
H17	2.6986	2.8291	3.9689	2.1774	4.5184	1.0937	4.9489	3.1568	3.8489	4.7636	4.2192	2.5278	3.0821	4.1072	5.5181	1.7727		1.7707	5.6578	4.2617	5.6457
H18	3.3944	2.8298	4.5050	2.1819	5.4420	1.0969	6.1714	2.6220	3.8144	5.1975	4.3963	3.0857	2.5285	5.1165	6.2944	1.7704	1.7707		6.9896	5.6457	6.7433
H19	3.9713	5.3325	3.5059	6.1141	2.1801	6.4400	1.0953	5.9299	5.5513	3.8026	4.3319	5.8258	7.1144	2.5104	2.5117	7.2210	5.6578	6.9896		1.7727	1.7704
H20	2.6986	3.9689	2.8291	4.5184	2.1774	4.9489	1.0937	4.7636	4.2192	3.1568	3.8489	4.1072	5.5181	2.5278	3.0821	5.6578	4.2617	5.6457	1.7727		1.7707
H21	3.3944	4.5050	2.8298	5.4420	2.1819	6.1714	1.0969	5.1975	4.3963	2.6220	3.8144	5.1165	6.2944	3.0857	2.5285	6.9896	5.6457	6.7433	1.7704	1.7707

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	109.414	O1	C2	H8	109.702
O1	C2	H9	109.759	O1	C3	C5	109.414
O1	C3	H10	109.702	O1	C3	H11	109.759
C2	O1	C3	113.542	C2	C4	C6	113.719
C2	C4	H12	108.467	C2	C4	H13	107.690
C3	C5	C7	113.719	C3	C5	H14	108.467
C3	C5	H15	107.690	C4	C2	H8	110.295
C4	C2	H9	110.231	C4	C6	H16	111.013
C4	C6	H17	110.895	C4	C6	H18	111.063
C5	C3	H10	110.295	C5	C3	H11	110.231
C5	C7	H19	111.013	C5	C7	H20	110.895
C5	C7	H21	111.063	C6	C4	H12	110.006
C6	C4	H13	109.997	C7	C5	H14	110.006
C7	C5	H15	109.997	H8	C2	H9	107.416
H10	C3	H11	107.416	H12	C4	H13	106.696
H14	C5	H15	106.696	H16	C6	H17	108.154
H16	C6	H18	107.716	H17	C6	H18	107.861
H19	C7	H20	108.154	H19	C7	H21	107.716
H20	C7	H21	107.861

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31+G** Charges (e)

Number	Element	Mulliken
1	O	-0.331
2	C	-0.020
3	C	-0.020
4	C	-0.291
5	C	-0.291
6	C	-0.486
7	C	-0.486
8	H	0.115
9	H	0.114
10	H	0.115
11	H	0.114
12	H	0.151
13	H	0.135
14	H	0.151
15	H	0.135
16	H	0.140
17	H	0.167
18	H	0.140
19	H	0.140
20	H	0.167
21	H	0.140

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	1.067	1.067
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.758	0.361	0.000
y	0.361	-44.540	0.000
z	0.000	0.000	-46.691

Traceless
	x	y	z
x	-2.142	0.361	0.000
y	0.361	2.685	0.000
z	0.000	0.000	-0.542

Polar
3z²-r²	-1.084
x²-y²	-3.218
xy	0.361
xz	0.000
yz	0.000

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

	x	y	z
x	10.787	-0.505	0.000
y	-0.505	12.957	0.000
z	0.000	0.000	11.011

<r²> (average value of r²) Å²

<r²>	351.167
(<r²>)^1/2	18.739

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

using model chemistry: B3LYP/6-31+G**

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: B3LYP/6-31+G**

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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