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 MP2=FULL/TZVP

	hartrees
Energy at 0K	-311.549679
Energy at 298.15K	-311.565255
HF Energy	-310.319230
Nuclear repulsion energy	315.782336

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 MP2=FULL/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3176	3025	37.15
2	A₁	3103	2956	42.74
3	A₁	3080	2935	16.10
4	A₁	3016	2873	87.89
5	A₁	1563	1489	1.37
6	A₁	1533	1460	7.51
7	A₁	1519	1447	0.13
8	A₁	1481	1411	0.01
9	A₁	1439	1371	2.28
10	A₁	1362	1297	1.07
11	A₁	1201	1144	2.20
12	A₁	1093	1041	7.96
13	A₁	1025	977	18.37
14	A₁	944	899	6.18
15	A₁	443	422	0.80
16	A₁	323	308	0.50
17	A₁	107	102	0.11
18	A₂	3173	3023	0.00
19	A₂	3151	3002	0.00
20	A₂	3057	2912	0.00
21	A₂	1523	1451	0.00
22	A₂	1331	1268	0.00
23	A₂	1287	1226	0.00
24	A₂	1202	1145	0.00
25	A₂	916	873	0.00
26	A₂	787	749	0.00
27	A₂	233	222	0.00
28	A₂	130	124	0.00
29	A₂	61	58	0.00
30	B₁	3173	3023	104.87
31	B₁	3151	3002	0.66
32	B₁	3054	2909	92.89
33	B₁	1523	1451	14.18
34	B₁	1334	1271	1.19
35	B₁	1296	1235	2.87
36	B₁	1225	1167	5.10
37	B₁	930	886	2.43
38	B₁	791	754	1.31
39	B₁	240	228	0.54
40	B₁	148	141	5.66
41	B₁	57	54	0.15
42	B₂	3175	3025	19.95
43	B₂	3102	2956	1.41
44	B₂	3080	2935	36.17
45	B₂	3008	2865	12.41
46	B₂	1542	1470	10.71
47	B₂	1531	1458	0.90
48	B₂	1518	1446	0.59
49	B₂	1441	1372	42.12
50	B₂	1438	1370	0.01
51	B₂	1350	1286	11.17
52	B₂	1179	1123	212.44
53	B₂	1150	1096	8.88
54	B₂	1077	1026	0.85
55	B₂	919	875	0.90
56	B₂	522	498	5.27
57	B₂	255	243	0.76

Unscaled Zero Point Vibrational Energy (zpe) 43230.5 cm^-1
Scaled (by 0.9527) Zero Point Vibrational Energy (zpe) 41185.7 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 MP2=FULL/TZVP

A	B	C
0.44982	0.02679	0.02602

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

Geometric Data calculated at MP2=FULL/TZVP

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.426
C2	0.000	1.170	-0.369
C3	0.000	-1.170	-0.369
C4	0.000	2.383	0.534
C5	0.000	-2.383	0.534
C6	0.000	3.679	-0.266
C7	0.000	-3.679	-0.266
H8	0.887	1.183	-1.018
H9	-0.887	1.183	-1.018
H10	-0.887	-1.183	-1.018
H11	0.887	-1.183	-1.018
H12	0.879	2.336	1.178
H13	-0.879	2.336	1.178
H14	-0.879	-2.336	1.178
H15	0.879	-2.336	1.178
H16	0.000	4.546	0.393
H17	-0.882	3.745	-0.904
H18	0.882	3.745	-0.904
H19	0.000	-4.546	0.393
H20	0.882	-3.745	-0.904
H21	-0.882	-3.745	-0.904

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		1.4148	1.4148	2.3850	2.3850	3.7435	3.7435	2.0668	2.0668	2.0668	2.0668	2.6063	2.6063	2.6063	2.6063	4.5461	4.0711	4.0711	4.5461	4.0711	4.0711
C2	1.4148		2.3396	1.5122	3.6654	2.5112	4.8498	1.0986	1.0986	2.5966	2.5966	2.1272	2.1272	3.9312	3.9312	3.4610	2.7741	2.7741	5.7663	5.0219	5.0219
C3	1.4148	2.3396		3.6654	1.5122	4.8498	2.5112	2.5966	2.5966	1.0986	1.0986	3.9312	3.9312	2.1272	2.1272	5.7663	5.0219	5.0219	3.4610	2.7741	2.7741
C4	2.3850	1.5122	3.6654		4.7651	1.5235	6.1140	2.1525	2.1525	3.9884	3.9884	1.0905	1.0905	4.8425	4.8425	2.1680	2.1686	2.1686	6.9299	6.3556	6.3556
C5	2.3850	3.6654	1.5122	4.7651		6.1140	1.5235	3.9884	3.9884	2.1525	2.1525	4.8425	4.8425	1.0905	1.0905	6.9299	6.3556	6.3556	2.1680	2.1686	2.1686
C6	3.7435	2.5112	4.8498	1.5235	6.1140		7.3577	2.7532	2.7532	4.9989	4.9989	2.1592	2.1592	6.2477	6.2477	1.0890	1.0905	1.0905	8.2512	7.5032	7.5032
C7	3.7435	4.8498	2.5112	6.1140	1.5235	7.3577		4.9989	4.9989	2.7532	2.7532	6.2477	6.2477	2.1592	2.1592	8.2512	7.5032	7.5032	1.0890	1.0905	1.0905
H8	2.0668	1.0986	2.5966	2.1525	3.9884	2.7532	4.9989		1.7732	2.9567	2.3660	2.4798	3.0441	4.5077	4.1475	3.7529	3.1152	2.5645	5.9663	4.9293	5.2370
H9	2.0668	1.0986	2.5966	2.1525	3.9884	2.7532	4.9989	1.7732		2.3660	2.9567	3.0441	2.4798	4.1475	4.5077	3.7529	2.5645	3.1152	5.9663	5.2370	4.9293
H10	2.0668	2.5966	1.0986	3.9884	2.1525	4.9989	2.7532	2.9567	2.3660		1.7732	4.5077	4.1475	2.4798	3.0441	5.9663	4.9293	5.2370	3.7529	3.1152	2.5645
H11	2.0668	2.5966	1.0986	3.9884	2.1525	4.9989	2.7532	2.3660	2.9567	1.7732		4.1475	4.5077	3.0441	2.4798	5.9663	5.2370	4.9293	3.7529	2.5645	3.1152
H12	2.6063	2.1272	3.9312	1.0905	4.8425	2.1592	6.2477	2.4798	3.0441	4.5077	4.1475		1.7582	4.9914	4.6715	2.5048	3.0695	2.5141	6.9819	6.4273	6.6642
H13	2.6063	2.1272	3.9312	1.0905	4.8425	2.1592	6.2477	3.0441	2.4798	4.1475	4.5077	1.7582		4.6715	4.9914	2.5048	2.5141	3.0695	6.9819	6.6642	6.4273
H14	2.6063	3.9312	2.1272	4.8425	1.0905	6.2477	2.1592	4.5077	4.1475	2.4798	3.0441	4.9914	4.6715		1.7582	6.9819	6.4273	6.6642	2.5048	3.0695	2.5141
H15	2.6063	3.9312	2.1272	4.8425	1.0905	6.2477	2.1592	4.1475	4.5077	3.0441	2.4798	4.6715	4.9914	1.7582		6.9819	6.6642	6.4273	2.5048	2.5141	3.0695
H16	4.5461	3.4610	5.7663	2.1680	6.9299	1.0890	8.2512	3.7529	3.7529	5.9663	5.9663	2.5048	2.5048	6.9819	6.9819		1.7610	1.7610	9.0919	8.4380	8.4380
H17	4.0711	2.7741	5.0219	2.1686	6.3556	1.0905	7.5032	3.1152	2.5645	4.9293	5.2370	3.0695	2.5141	6.4273	6.6642	1.7610		1.7638	8.4380	7.6949	7.4900
H18	4.0711	2.7741	5.0219	2.1686	6.3556	1.0905	7.5032	2.5645	3.1152	5.2370	4.9293	2.5141	3.0695	6.6642	6.4273	1.7610	1.7638		8.4380	7.4900	7.6949
H19	4.5461	5.7663	3.4610	6.9299	2.1680	8.2512	1.0890	5.9663	5.9663	3.7529	3.7529	6.9819	6.9819	2.5048	2.5048	9.0919	8.4380	8.4380		1.7610	1.7610
H20	4.0711	5.0219	2.7741	6.3556	2.1686	7.5032	1.0905	4.9293	5.2370	3.1152	2.5645	6.4273	6.6642	3.0695	2.5141	8.4380	7.6949	7.4900	1.7610		1.7638
H21	4.0711	5.0219	2.7741	6.3556	2.1686	7.5032	1.0905	5.2370	4.9293	2.5645	3.1152	6.6642	6.4273	2.5141	3.0695	8.4380	7.4900	7.6949	1.7610	1.7638

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	109.097	O1	C2	H8	109.998
O1	C2	H9	109.998	O1	C3	C5	109.097
O1	C3	H10	109.998	O1	C3	H11	109.998
C2	O1	C3	111.554	C2	C4	C6	111.628
C2	C4	H12	108.550	C2	C4	H13	108.550
C3	C5	C7	111.628	C3	C5	H14	108.550
C3	C5	H15	108.550	C4	C2	H8	110.061
C4	C2	H9	110.061	C4	C6	H16	111.075
C4	C6	H17	111.037	C4	C6	H18	111.037
C5	C3	H10	110.061	C5	C3	H11	110.061
C5	C7	H19	111.075	C5	C7	H20	111.037
C5	C7	H21	111.037	C6	C4	H12	110.279
C6	C4	H13	110.279	C7	C5	H14	110.279
C7	C5	H15	110.279	H8	C2	H9	107.612
H10	C3	H11	107.612	H12	C4	H13	107.436
H14	C5	H15	107.436	H16	C6	H17	107.800
H16	C6	H18	107.800	H17	C6	H18	107.942
H19	C7	H20	107.800	H19	C7	H21	107.800
H20	C7	H21	107.942

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C2)

Jump to S1C1

Energy calculated at MP2=FULL/TZVP

	hartrees
Energy at 0K	-311.551035
Energy at 298.15K	-311.566883
HF Energy	-310.318843
Nuclear repulsion energy	326.551405

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 MP2=FULL/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3191	3040	6.98
2	A	3167	3017	49.44
3	A	3141	2992	8.31
4	A	3090	2944	5.95
5	A	3082	2937	6.60
6	A	3060	2915	4.42
7	A	3015	2872	95.97
8	A	1557	1483	2.77
9	A	1531	1459	5.20
10	A	1518	1447	4.41
11	A	1496	1425	0.67
12	A	1474	1405	2.01
13	A	1437	1369	1.39
14	A	1402	1335	0.04
15	A	1332	1269	2.08
16	A	1292	1231	0.00
17	A	1203	1146	5.59
18	A	1167	1112	8.12
19	A	1113	1060	7.63
20	A	971	925	9.67
21	A	939	894	5.75
22	A	926	882	0.56
23	A	767	730	0.70
24	A	488	465	0.04
25	A	338	322	0.23
26	A	279	266	0.35
27	A	166	158	0.05
28	A	115	110	0.04
29	A	42	40	0.00
30	B	3191	3040	37.87
31	B	3167	3017	29.58
32	B	3141	2992	23.62
33	B	3090	2944	74.98
34	B	3082	2937	42.60
35	B	3057	2912	80.64
36	B	3007	2864	12.79
37	B	1533	1461	6.22
38	B	1530	1458	5.16
39	B	1517	1445	11.35
40	B	1496	1426	4.79
41	B	1441	1373	22.39
42	B	1425	1358	27.10
43	B	1397	1331	10.85
44	B	1324	1261	2.95
45	B	1303	1241	6.06
46	B	1206	1149	8.26
47	B	1182	1126	150.87
48	B	1133	1079	15.85
49	B	1048	998	36.26
50	B	954	909	1.03
51	B	903	861	0.21
52	B	799	761	0.89
53	B	509	485	1.80
54	B	328	313	0.35
55	B	232	221	1.82
56	B	165	157	4.70
57	B	80	76	1.58

Unscaled Zero Point Vibrational Energy (zpe) 43267.5 cm^-1
Scaled (by 0.9527) Zero Point Vibrational Energy (zpe) 41221.0 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 MP2=FULL/TZVP

A	B	C
0.18069	0.03759	0.03570

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

Geometric Data calculated at MP2=FULL/TZVP

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.094
C2	0.015	1.171	0.889
C3	-0.015	-1.171	0.889
C4	0.000	2.379	-0.022
C5	0.000	-2.379	-0.022
C6	-1.252	2.443	-0.885
C7	1.252	-2.443	-0.885
H8	-0.865	1.187	1.548
H9	0.910	1.179	1.524
H10	0.865	-1.187	1.548
H11	-0.910	-1.179	1.524
H12	0.893	2.354	-0.649
H13	0.070	3.272	0.605
H14	-0.893	-2.354	-0.649
H15	-0.070	-3.272	0.605
H16	-1.253	3.335	-1.511
H17	-1.317	1.569	-1.530
H18	-2.147	2.470	-0.261
H19	1.253	-3.335	-1.511
H20	1.317	-1.569	-1.530
H21	2.147	-2.470	-0.261

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		1.4156	1.4156	2.3823	2.3823	2.9147	2.9147	2.0662	2.0648	2.0662	2.0648	2.6250	3.3120	2.6250	3.3120	3.9076	2.6144	3.2915	3.9076	2.6144	3.2915
C2	1.4156		2.3430	1.5130	3.6658	2.5238	4.2121	1.0994	1.0976	2.5919	2.6046	2.1293	2.1201	3.9518	4.4529	3.4711	2.7899	2.7712	5.2535	3.8804	4.3731
C3	1.4156	2.3430		3.6658	1.5130	4.2121	2.5238	2.5919	2.6046	1.0994	1.0976	3.9518	4.4529	2.1293	2.1201	5.2535	3.8804	4.3731	3.4711	2.7899	2.7712
C4	2.3823	1.5130	3.6658		4.7589	1.5222	5.0566	2.1526	2.1585	3.9913	3.9852	1.0914	1.0926	4.8576	5.6862	2.1682	2.1600	2.1617	6.0367	4.4273	5.3086
C5	2.3823	3.6658	1.5130	4.7589		5.0566	1.5222	3.9913	3.9852	2.1526	2.1585	4.8576	5.6862	1.0914	1.0926	6.0367	4.4273	5.3086	2.1682	2.1600	2.1617
C6	2.9147	2.5238	4.2121	1.5222	5.0566		5.4903	2.7652	3.4752	4.8556	4.3638	2.1600	2.1575	4.8162	6.0229	1.0896	1.0878	1.0912	6.3286	4.8078	6.0064
C7	2.9147	4.2121	2.5238	5.0566	1.5222	5.4903		4.8556	4.3638	2.7652	3.4752	4.8162	6.0229	2.1600	2.1575	6.3286	4.8078	6.0064	1.0896	1.0878	1.0912
H8	2.0662	1.0994	2.5919	2.1526	3.9913	2.7652	4.8556		1.7752	2.9374	2.3665	3.0458	2.4716	4.1668	4.6259	3.7577	3.1339	2.5609	5.8557	4.6722	5.0707
H9	2.0648	1.0976	2.6046	2.1585	3.9852	3.4752	4.3638	1.7752		2.3665	2.9788	2.4703	2.4350	4.5228	4.6491	4.3058	3.8000	3.7675	5.4505	4.1288	4.2462
H10	2.0662	2.5919	1.0994	3.9913	2.1526	4.8556	2.7652	2.9374	2.3665		1.7752	4.1668	4.6259	3.0458	2.4716	5.8557	4.6722	5.0707	3.7577	3.1339	2.5609
H11	2.0648	2.6046	1.0976	3.9852	2.1585	4.3638	3.4752	2.3665	2.9788	1.7752		4.5228	4.6491	2.4703	2.4350	5.4505	4.1288	4.2462	4.3058	3.8000	3.7675
H12	2.6250	2.1293	3.9518	1.0914	4.8576	2.1600	4.8162	3.0458	2.4703	4.1668	4.5228		1.7582	5.0354	5.8435	2.5124	2.5055	3.0665	5.7651	4.0432	4.9991
H13	3.3120	2.1201	4.4529	1.0926	5.6862	2.1575	6.0229	2.4716	2.4350	4.6259	4.6491	1.7582		5.8435	6.5448	2.4964	3.0627	2.5110	7.0373	5.4357	6.1666
H14	2.6250	3.9518	2.1293	4.8576	1.0914	4.8162	2.1600	4.1668	4.5228	3.0458	2.4703	5.0354	5.8435		1.7582	5.7651	4.0432	4.9991	2.5124	2.5055	3.0665
H15	3.3120	4.4529	2.1201	5.6862	1.0926	6.0229	2.1575	4.6259	4.6491	2.4716	2.4350	5.8435	6.5448	1.7582		7.0373	5.4357	6.1666	2.4964	3.0627	2.5110
H16	3.9076	3.4711	5.2535	2.1682	6.0367	1.0896	6.3286	3.7577	4.3058	5.8557	5.4505	2.5124	2.4964	5.7651	7.0373		1.7669	1.7635	7.1251	5.5369	6.8422
H17	2.6144	2.7899	3.8804	2.1600	4.4273	1.0878	4.8078	3.1339	3.8000	4.6722	4.1288	2.5055	3.0627	4.0432	5.4357	1.7669		1.7635	5.5369	4.0975	5.4701
H18	3.2915	2.7712	4.3731	2.1617	5.3086	1.0912	6.0064	2.5609	3.7675	5.0707	4.2462	3.0665	2.5110	4.9991	6.1666	1.7635	1.7635		6.8422	5.4701	6.5446
H19	3.9076	5.2535	3.4711	6.0367	2.1682	6.3286	1.0896	5.8557	5.4505	3.7577	4.3058	5.7651	7.0373	2.5124	2.4964	7.1251	5.5369	6.8422		1.7669	1.7635
H20	2.6144	3.8804	2.7899	4.4273	2.1600	4.8078	1.0878	4.6722	4.1288	3.1339	3.8000	4.0432	5.4357	2.5055	3.0627	5.5369	4.0975	5.4701	1.7669		1.7635
H21	3.2915	4.3731	2.7712	5.3086	2.1617	6.0064	1.0912	5.0707	4.2462	2.5609	3.7675	4.9991	6.1666	3.0665	2.5110	6.8422	5.4701	6.5446	1.7635	1.7635

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	108.828	O1	C2	H8	109.848
O1	C2	H9	109.840	O1	C3	C5	108.828
O1	C3	H10	109.848	O1	C3	H11	109.840
C2	O1	C3	111.701	C2	C4	C6	112.513
C2	C4	H12	108.602	C2	C4	H13	107.822
C3	C5	C7	112.513	C3	C5	H14	108.602
C3	C5	H15	107.822	C4	C2	H8	109.967
C4	C2	H9	110.544	C4	C6	H16	111.145
C4	C6	H17	110.600	C4	C6	H18	110.526
C5	C3	H10	109.967	C5	C3	H11	110.544
C5	C7	H19	111.145	C5	C7	H20	110.600
C5	C7	H21	110.526	C6	C4	H12	110.380
C6	C4	H13	110.119	C7	C5	H14	110.380
C7	C5	H15	110.119	H8	C2	H9	107.805
H10	C3	H11	107.805	H12	C4	H13	107.226
H14	C5	H15	107.226	H16	C6	H17	108.483
H16	C6	H18	107.928	H17	C6	H18	108.052
H19	C7	H20	108.483	H19	C7	H21	107.928
H20	C7	H21	108.052

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2=FULL/TZVP

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for C3H7OC3H7 (di-n-propyl ether)

using model chemistry: MP2=FULL/TZVP

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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