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 HF/6-31G**

	hartrees
Energy at 0K	-310.236054
Energy at 298.15K	-310.252003
HF Energy	-310.236054
Nuclear repulsion energy	316.112312

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 HF/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3252	2935	76.43
2	A₁	3198	2886	49.21
3	A₁	3178	2868	37.79
4	A₁	3137	2831	91.17
5	A₁	1674	1511	0.07
6	A₁	1640	1480	5.85
7	A₁	1622	1464	0.01
8	A₁	1605	1448	0.53
9	A₁	1551	1400	0.73
10	A₁	1465	1322	3.58
11	A₁	1276	1152	7.10
12	A₁	1145	1034	14.86
13	A₁	1089	983	14.81
14	A₁	990	894	4.12
15	A₁	468	423	1.23
16	A₁	339	306	0.28
17	A₁	112	101	0.17
18	A₂	3250	2933	0.00
19	A₂	3224	2910	0.00
20	A₂	3153	2846	0.00
21	A₂	1628	1470	0.00
22	A₂	1431	1292	0.00
23	A₂	1381	1246	0.00
24	A₂	1287	1161	0.00
25	A₂	967	872	0.00
26	A₂	818	738	0.00
27	A₂	250	226	0.00
28	A₂	143	130	0.00
29	A₂	76	68	0.00
30	B₁	3251	2934	206.57
31	B₁	3225	2911	0.20
32	B₁	3158	2851	114.79
33	B₁	1628	1470	10.54
34	B₁	1437	1297	1.18
35	B₁	1391	1255	4.06
36	B₁	1310	1182	7.03
37	B₁	981	885	3.47
38	B₁	821	741	1.15
39	B₁	255	230	0.52
40	B₁	176	159	7.05
41	B₁	58	53	0.35
42	B₂	3252	2935	30.77
43	B₂	3197	2886	2.08
44	B₂	3177	2868	53.92
45	B₂	3121	2817	8.36
46	B₂	1654	1493	9.13
47	B₂	1638	1478	3.20
48	B₂	1622	1464	0.60
49	B₂	1558	1406	38.39
50	B₂	1548	1397	28.45
51	B₂	1448	1307	26.64
52	B₂	1296	1170	285.98
53	B₂	1216	1098	0.89
54	B₂	1113	1005	0.64
55	B₂	961	867	0.96
56	B₂	549	495	4.65
57	B₂	274	247	0.77

Unscaled Zero Point Vibrational Energy (zpe) 45329.5 cm^-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 40914.4 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 HF/6-31G**

A	B	C
0.46231	0.02668	0.02594

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

Geometric Data calculated at HF/6-31G**

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.341
C2	0.000	1.176	-0.411
C3	0.000	-1.176	-0.411
C4	0.000	2.363	0.537
C5	0.000	-2.363	0.537
C6	0.000	3.701	-0.200
C7	0.000	-3.701	-0.200
H8	0.878	1.210	-1.059
H9	-0.878	1.210	-1.059
H10	-0.878	-1.210	-1.059
H11	0.878	-1.210	-1.059
H12	0.872	2.289	1.181
H13	-0.872	2.289	1.181
H14	-0.872	-2.289	1.181
H15	0.872	-2.289	1.181
H16	0.000	4.529	0.501
H17	-0.878	3.805	-0.832
H18	0.878	3.805	-0.832
H19	0.000	-4.529	0.501
H20	0.878	-3.805	-0.832
H21	-0.878	-3.805	-0.832

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		1.3959	1.3959	2.3708	2.3708	3.7400	3.7400	2.0480	2.0480	2.0480	2.0480	2.5892	2.5892	2.5892	2.5892	4.5318	4.0773	4.0773	4.5318	4.0773	4.0773
C2	1.3959		2.3526	1.5185	3.6637	2.5333	4.8817	1.0917	1.0917	2.6244	2.6244	2.1285	2.1285	3.9114	3.9114	3.4745	2.8033	2.8033	5.7777	5.0757	5.0757
C3	1.3959	2.3526		3.6637	1.5185	4.8817	2.5333	2.6244	2.6244	1.0917	1.0917	3.9114	3.9114	2.1285	2.1285	5.7777	5.0757	5.0757	3.4745	2.8033	2.8033
C4	2.3708	1.5185	3.6637		4.7253	1.5275	6.1080	2.1552	2.1552	4.0105	4.0105	1.0861	1.0861	4.7759	4.7759	2.1666	2.1737	2.1737	6.8917	6.3786	6.3786
C5	2.3708	3.6637	1.5185	4.7253		6.1080	1.5275	4.0105	4.0105	2.1552	2.1552	4.7759	4.7759	1.0861	1.0861	6.8917	6.3786	6.3786	2.1666	2.1737	2.1737
C6	3.7400	2.5333	4.8817	1.5275	6.1080		7.4016	2.7768	2.7768	5.0625	5.0625	2.1586	2.1586	6.2080	6.2080	1.0850	1.0867	1.0867	8.2596	7.5835	7.5835
C7	3.7400	4.8817	2.5333	6.1080	1.5275	7.4016		5.0625	5.0625	2.7768	2.7768	6.2080	6.2080	2.1586	2.1586	8.2596	7.5835	7.5835	1.0850	1.0867	1.0867
H8	2.0480	1.0917	2.6244	2.1552	4.0105	2.7768	5.0625		1.7562	2.9909	2.4209	2.4855	3.0396	4.5079	4.1544	3.7705	3.1411	2.6046	6.0121	5.0208	5.3189
H9	2.0480	1.0917	2.6244	2.1552	4.0105	2.7768	5.0625	1.7562		2.4209	2.9909	3.0396	2.4855	4.1544	4.5079	3.7705	2.6046	3.1411	6.0121	5.3189	5.0208
H10	2.0480	2.6244	1.0917	4.0105	2.1552	5.0625	2.7768	2.9909	2.4209		1.7562	4.5079	4.1544	2.4855	3.0396	6.0121	5.0208	5.3189	3.7705	3.1411	2.6046
H11	2.0480	2.6244	1.0917	4.0105	2.1552	5.0625	2.7768	2.4209	2.9909	1.7562		4.1544	4.5079	3.0396	2.4855	6.0121	5.3189	5.0208	3.7705	2.6046	3.1411
H12	2.5892	2.1285	3.9114	1.0861	4.7759	2.1586	6.2080	2.4855	3.0396	4.5079	4.1544		1.7434	4.8981	4.5774	2.4981	3.0677	2.5201	6.9067	6.4176	6.6518
H13	2.5892	2.1285	3.9114	1.0861	4.7759	2.1586	6.2080	3.0396	2.4855	4.1544	4.5079	1.7434		4.5774	4.8981	2.4981	2.5201	3.0677	6.9067	6.6518	6.4176
H14	2.5892	3.9114	2.1285	4.7759	1.0861	6.2080	2.1586	4.5079	4.1544	2.4855	3.0396	4.8981	4.5774		1.7434	6.9067	6.4176	6.6518	2.4981	3.0677	2.5201
H15	2.5892	3.9114	2.1285	4.7759	1.0861	6.2080	2.1586	4.1544	4.5079	3.0396	2.4855	4.5774	4.8981	1.7434		6.9067	6.6518	6.4176	2.4981	2.5201	3.0677
H16	4.5318	3.4745	5.7777	2.1666	6.8917	1.0850	8.2596	3.7705	3.7705	6.0121	6.0121	2.4981	2.4981	6.9067	6.9067		1.7525	1.7525	9.0580	8.4856	8.4856
H17	4.0773	2.8033	5.0757	2.1737	6.3786	1.0867	7.5835	3.1411	2.6046	5.0208	5.3189	3.0677	2.5201	6.4176	6.6518	1.7525		1.7552	8.4856	7.8101	7.6103
H18	4.0773	2.8033	5.0757	2.1737	6.3786	1.0867	7.5835	2.6046	3.1411	5.3189	5.0208	2.5201	3.0677	6.6518	6.4176	1.7525	1.7552		8.4856	7.6103	7.8101
H19	4.5318	5.7777	3.4745	6.8917	2.1666	8.2596	1.0850	6.0121	6.0121	3.7705	3.7705	6.9067	6.9067	2.4981	2.4981	9.0580	8.4856	8.4856		1.7525	1.7525
H20	4.0773	5.0757	2.8033	6.3786	2.1737	7.5835	1.0867	5.0208	5.3189	3.1411	2.6046	6.4176	6.6518	3.0677	2.5201	8.4856	7.8101	7.6103	1.7525		1.7552
H21	4.0773	5.0757	2.8033	6.3786	2.1737	7.5835	1.0867	5.3189	5.0208	2.6046	3.1411	6.6518	6.4176	2.5201	3.0677	8.4856	7.6103	7.8101	1.7525	1.7552

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	108.802	O1	C2	H8	110.232
O1	C2	H9	110.232	O1	C3	C5	108.802
O1	C3	H10	110.232	O1	C3	H11	110.232
C2	O1	C3	114.855	C2	C4	C6	112.540
C2	C4	H12	108.468	C2	C4	H13	108.468
C3	C5	C7	112.540	C3	C5	H14	108.468
C3	C5	H15	108.468	C4	C2	H8	110.239
C4	C2	H9	110.239	C4	C6	H16	110.926
C4	C6	H17	111.393	C4	C6	H18	111.393
C5	C3	H10	110.239	C5	C3	H11	110.239
C5	C7	H19	110.926	C5	C7	H20	111.393
C5	C7	H21	111.393	C6	C4	H12	110.211
C6	C4	H13	110.211	C7	C5	H14	110.211
C7	C5	H15	110.211	H8	C2	H9	107.091
H10	C3	H11	107.091	H12	C4	H13	106.750
H14	C5	H15	106.750	H16	C6	H17	107.611
H16	C6	H18	107.611	H17	C6	H18	107.722
H19	C7	H20	107.611	H19	C7	H21	107.611
H20	C7	H21	107.722

Electronic energy levels

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

Number	Element	Mulliken
1	O	-0.655
2	C	0.150
3	C	0.150
4	C	-0.233
5	C	-0.233
6	C	-0.348
7	C	-0.348
8	H	0.085
9	H	0.085
10	H	0.085
11	H	0.085
12	H	0.124
13	H	0.124
14	H	0.124
15	H	0.124
16	H	0.120
17	H	0.111
18	H	0.111
19	H	0.120
20	H	0.111
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	-1.079	1.079
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.159	0.000	0.000
y	0.000	-44.169	0.000
z	0.000	0.000	-47.211

Traceless
	x	y	z
x	-0.469	0.000	0.000
y	0.000	2.516	0.000
z	0.000	0.000	-2.047

Polar
3z²-r²	-4.093
x²-y²	-1.990
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	8.887	0.000	0.000
y	0.000	11.856	0.000
z	0.000	0.000	9.011

<r²> (average value of r²) Å²

<r²>	431.756
(<r²>)^1/2	20.779

Conformer 2 (C2)

Jump to S1C1

Energy calculated at HF/6-31G**

	hartrees
Energy at 0K	-310.236470
Energy at 298.15K	-310.252639
HF Energy	-310.236470
Nuclear repulsion energy	326.477346

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 HF/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3275	2956	18.08
2	A	3243	2927	89.98
3	A	3221	2907	6.50
4	A	3188	2877	8.32
5	A	3179	2870	20.71
6	A	3159	2851	3.94
7	A	3139	2833	96.59
8	A	1671	1508	0.37
9	A	1639	1479	3.84
10	A	1624	1466	4.57
11	A	1612	1455	0.89
12	A	1596	1440	2.64
13	A	1551	1400	1.00
14	A	1507	1360	0.90
15	A	1427	1288	3.36
16	A	1384	1249	0.14
17	A	1292	1166	12.53
18	A	1250	1128	11.51
19	A	1161	1048	6.10
20	A	1043	942	10.12
21	A	997	900	5.40
22	A	956	863	0.71
23	A	815	736	0.59
24	A	514	464	0.00
25	A	355	320	0.45
26	A	289	261	0.48
27	A	174	157	0.08
28	A	120	108	0.03
29	A	49	44	0.00
30	B	3274	2955	72.22
31	B	3243	2927	64.85
32	B	3220	2907	48.40
33	B	3187	2876	74.15
34	B	3180	2870	131.38
35	B	3163	2855	72.67
36	B	3124	2820	5.55
37	B	1651	1490	4.24
38	B	1636	1477	9.24
39	B	1624	1465	5.32
40	B	1611	1454	1.53
41	B	1552	1400	12.13
42	B	1540	1390	68.78
43	B	1502	1355	21.24
44	B	1420	1282	4.16
45	B	1396	1260	6.34
46	B	1298	1172	146.80
47	B	1284	1159	82.08
48	B	1200	1083	21.85
49	B	1100	993	18.45
50	B	1012	914	1.45
51	B	931	840	0.03
52	B	850	767	1.00
53	B	535	483	1.41
54	B	344	311	0.41
55	B	241	218	2.67
56	B	182	165	6.04
57	B	82	74	1.64

Unscaled Zero Point Vibrational Energy (zpe) 45403.3 cm^-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 40981.0 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 HF/6-31G**

A	B	C
0.17751	0.03752	0.03556

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

Geometric Data calculated at HF/6-31G**

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.148
C2	0.015	1.177	0.900
C3	-0.015	-1.177	0.900
C4	0.000	2.370	-0.041
C5	0.000	-2.370	-0.041
C6	-1.263	2.448	-0.896
C7	1.263	-2.448	-0.896
H8	-0.851	1.210	1.563
H9	0.906	1.208	1.529
H10	0.851	-1.210	1.563
H11	-0.906	-1.208	1.529
H12	0.877	2.314	-0.680
H13	0.100	3.274	0.557
H14	-0.877	-2.314	-0.680
H15	-0.100	-3.274	0.557
H16	-1.234	3.313	-1.552
H17	-1.368	1.561	-1.509
H18	-2.151	2.534	-0.275
H19	1.234	-3.313	-1.552
H20	1.368	-1.561	-1.509
H21	2.151	-2.534	-0.275

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		1.3969	1.3969	2.3775	2.3775	2.9460	2.9460	2.0474	2.0460	2.0474	2.0460	2.6097	3.3006	2.6097	3.3006	3.9227	2.6562	3.3505	3.9227	2.6562	3.3505
C2	1.3969		2.3545	1.5192	3.6698	2.5447	4.2339	1.0919	1.0908	2.6146	2.6329	2.1288	2.1261	3.9349	4.4655	3.4834	2.8046	2.8129	5.2590	3.8901	4.4399
C3	1.3969	2.3545		3.6698	1.5192	4.2339	2.5447	2.6146	2.6329	1.0919	1.0908	3.9349	4.4655	2.1288	2.1261	5.2590	3.8901	4.4399	3.4834	2.8046	2.8129
C4	2.3775	1.5192	3.6698		4.7399	1.5273	5.0539	2.1550	2.1530	4.0140	4.0105	1.0866	1.0880	4.8083	5.6761	2.1667	2.1639	2.1695	6.0085	4.4139	5.3601
C5	2.3775	3.6698	1.5192	4.7399		5.0539	1.5273	4.0140	4.0105	2.1550	2.1530	4.8083	5.6761	1.0866	1.0880	6.0085	4.4139	5.3601	2.1667	2.1639	2.1695
C6	2.9460	2.5447	4.2339	1.5273	5.0539		5.5097	2.7844	3.4820	4.8888	4.4015	2.1547	2.1565	4.7831	6.0169	1.0857	1.0834	1.0870	6.3131	4.8349	6.0716
C7	2.9460	4.2339	2.5447	5.0539	1.5273	5.5097		4.8888	4.4015	2.7844	3.4820	4.7831	6.0169	2.1547	2.1565	6.3131	4.8349	6.0716	1.0857	1.0834	1.0870
H8	2.0474	1.0919	2.6146	2.1550	4.0140	2.7844	4.8888		1.7578	2.9584	2.4183	3.0397	2.4857	4.1777	4.6560	3.7783	3.1354	2.6117	5.8743	4.6952	5.1387
H9	2.0460	1.0908	2.6329	2.1530	4.0105	3.4820	4.4015	1.7578		2.4183	3.0198	2.4708	2.4213	4.5236	4.6947	4.3014	3.8114	3.7889	5.4803	4.1362	4.3361
H10	2.0474	2.6146	1.0919	4.0140	2.1550	4.8888	2.7844	2.9584	2.4183		1.7578	4.1777	4.6560	3.0397	2.4857	5.8743	4.6952	5.1387	3.7783	3.1354	2.6117
H11	2.0460	2.6329	1.0908	4.0105	2.1530	4.4015	3.4820	2.4183	3.0198	1.7578		4.5236	4.6947	2.4708	2.4213	5.4803	4.1362	4.3361	4.3014	3.8114	3.7889
H12	2.6097	2.1288	3.9349	1.0866	4.8083	2.1547	4.7831	3.0397	2.4708	4.1777	4.5236		1.7473	4.9497	5.8061	2.4922	2.5090	3.0623	5.7056	3.9936	5.0295
H13	3.3006	2.1261	4.4655	1.0880	5.6761	2.1565	6.0169	2.4857	2.4213	4.6560	4.6947	1.7473		5.8061	6.5504	2.4955	3.0589	2.5108	7.0082	5.4085	6.2150
H14	2.6097	3.9349	2.1288	4.8083	1.0866	4.7831	2.1547	4.1777	4.5236	3.0397	2.4708	4.9497	5.8061		1.7473	5.7056	3.9936	5.0295	2.4922	2.5090	3.0623
H15	3.3006	4.4655	2.1261	5.6761	1.0880	6.0169	2.1565	4.6560	4.6947	2.4857	2.4213	5.8061	6.5504	1.7473		7.0082	5.4085	6.2150	2.4955	3.0589	2.5108
H16	3.9227	3.4834	5.2590	2.1667	6.0085	1.0857	6.3131	3.7783	4.3014	5.8743	5.4803	2.4922	2.4955	5.7056	7.0082		1.7575	1.7547	7.0704	5.5255	6.8757
H17	2.6562	2.8046	3.8901	2.1639	4.4139	1.0834	4.8349	3.1354	3.8114	4.6952	4.1362	2.5090	3.0589	3.9936	5.4085	1.7575		1.7557	5.5255	4.1522	5.5390
H18	3.3505	2.8129	4.4399	2.1695	5.3601	1.0870	6.0716	2.6117	3.7889	5.1387	4.3361	3.0623	2.5108	5.0295	6.2150	1.7547	1.7557		6.8757	5.5390	6.6475
H19	3.9227	5.2590	3.4834	6.0085	2.1667	6.3131	1.0857	5.8743	5.4803	3.7783	4.3014	5.7056	7.0082	2.4922	2.4955	7.0704	5.5255	6.8757		1.7575	1.7547
H20	2.6562	3.8901	2.8046	4.4139	2.1639	4.8349	1.0834	4.6952	4.1362	3.1354	3.8114	3.9936	5.4085	2.5090	3.0589	5.5255	4.1522	5.5390	1.7575		1.7557
H21	3.3505	4.4399	2.8129	5.3601	2.1695	6.0716	1.0870	5.1387	4.3361	2.6117	3.7889	5.0295	6.2150	3.0623	2.5108	6.8757	5.5390	6.6475	1.7547	1.7557

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	109.156	O1	C2	H8	110.093
O1	C2	H9	110.051	O1	C3	C5	109.156
O1	C3	H10	110.093	O1	C3	H11	110.051
C2	O1	C3	114.859	C2	C4	C6	113.291
C2	C4	H12	108.421	C2	C4	H13	108.128
C3	C5	C7	113.291	C3	C5	H14	108.421
C3	C5	H15	108.128	C4	C2	H8	110.170
C4	C2	H9	110.073	C4	C6	H16	110.903
C4	C6	H17	110.817	C4	C6	H18	111.042
C5	C3	H10	110.170	C5	C3	H11	110.073
C5	C7	H19	110.903	C5	C7	H20	110.817
C5	C7	H21	111.042	C6	C4	H12	109.898
C6	C4	H13	109.949	C7	C5	H14	109.898
C7	C5	H15	109.949	H8	C2	H9	107.281
H10	C3	H11	107.281	H12	C4	H13	106.935
H14	C5	H15	106.935	H16	C6	H17	108.242
H16	C6	H18	107.727	H17	C6	H18	107.981
H19	C7	H20	108.242	H19	C7	H21	107.727
H20	C7	H21	107.981

Electronic energy levels

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

Number	Element	Mulliken
1	O	-0.641
2	C	0.133
3	C	0.133
4	C	-0.233
5	C	-0.233
6	C	-0.335
7	C	-0.335
8	H	0.086
9	H	0.091
10	H	0.086
11	H	0.091
12	H	0.123
13	H	0.107
14	H	0.123
15	H	0.107
16	H	0.109
17	H	0.136
18	H	0.104
19	H	0.109
20	H	0.136
21	H	0.104

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	1.143	1.143
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.079	0.405	0.000
y	0.405	-44.336	0.000
z	0.000	0.000	-45.711

Traceless
	x	y	z
x	-2.055	0.405	0.000
y	0.405	2.059	0.000
z	0.000	0.000	-0.004

Polar
3z²-r²	-0.008
x²-y²	-2.743
xy	0.405
xz	0.000
yz	0.000

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

	x	y	z
x	9.241	-0.425	0.000
y	-0.425	10.960	0.000
z	0.000	0.000	9.312

<r²> (average value of r²) Å²

<r²>	342.179
(<r²>)^1/2	18.498

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

using model chemistry: HF/6-31G**

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: HF/6-31G**

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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