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 QCISD/6-31G

	hartrees
Energy at 0K	-310.832694
Energy at 298.15K	-310.848163
HF Energy	-310.074996
Nuclear repulsion energy	309.109655

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 QCISD/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3082	2970	56.71
2	A₁	3023	2913	38.33
3	A₁	3002	2893	21.31
4	A₁	2954	2847	70.12
5	A₁	1584	1526	0.30
6	A₁	1559	1502	8.02
7	A₁	1549	1493	0.00
8	A₁	1478	1424	0.39
9	A₁	1464	1410	2.62
10	A₁	1381	1331	0.45
11	A₁	1188	1145	0.00
12	A₁	1069	1030	1.11
13	A₁	950	915	2.86
14	A₁	932	898	17.57
15	A₁	431	415	1.12
16	A₁	313	302	0.21
17	A₁	102	99	0.26
18	A₂	3078	2966	0.00
19	A₂	3055	2943	0.00
20	A₂	2982	2873	0.00
21	A₂	1552	1496	0.00
22	A₂	1341	1292	0.00
23	A₂	1293	1246	0.00
24	A₂	1192	1149	0.00
25	A₂	928	894	0.00
26	A₂	786	757	0.00
27	A₂	235	227	0.00
28	A₂	129	124	0.00
29	A₂	69	67	0.00
30	B₁	3079	2967	153.39
31	B₁	3055	2943	0.02
32	B₁	2982	2874	95.98
33	B₁	1552	1496	13.29
34	B₁	1342	1293	0.01
35	B₁	1295	1248	0.55
36	B₁	1219	1175	6.90
37	B₁	938	904	2.99
38	B₁	787	759	2.63
39	B₁	236	227	0.21
40	B₁	150	144	9.24
41	B₁	50	48	0.57
42	B₂	3082	2970	23.74
43	B₂	3023	2913	1.83
44	B₂	3002	2893	42.30
45	B₂	2948	2840	7.07
46	B₂	1572	1515	6.38
47	B₂	1556	1500	0.00
48	B₂	1548	1492	5.15
49	B₂	1471	1418	7.57
50	B₂	1430	1378	26.11
51	B₂	1361	1311	24.37
52	B₂	1153	1111	0.11
53	B₂	1099	1059	159.16
54	B₂	1057	1019	4.62
55	B₂	908	875	0.61
56	B₂	507	489	6.67
57	B₂	254	244	1.58

Unscaled Zero Point Vibrational Energy (zpe) 42676.3 cm^-1
Scaled (by 0.9636) Zero Point Vibrational Energy (zpe) 41122.8 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 QCISD/6-31G

A	B	C
0.44343	0.02551	0.02481

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

Geometric Data calculated at QCISD/6-31G

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.367
C2	0.000	1.228	-0.435
C3	0.000	-1.228	-0.435
C4	0.000	2.415	0.539
C5	0.000	-2.415	0.539
C6	0.000	3.780	-0.193
C7	0.000	-3.780	-0.193
H8	0.896	1.252	-1.088
H9	-0.896	1.252	-1.088
H10	-0.896	-1.252	-1.088
H11	0.896	-1.252	-1.088
H12	0.887	2.328	1.191
H13	-0.887	2.328	1.191
H14	-0.887	-2.328	1.191
H15	0.887	-2.328	1.191
H16	0.000	4.613	0.529
H17	-0.893	3.887	-0.834
H18	0.893	3.887	-0.834
H19	0.000	-4.613	0.529
H20	0.893	-3.887	-0.834
H21	-0.893	-3.887	-0.834

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		1.4664	1.4664	2.4209	2.4209	3.8216	3.8216	2.1185	2.1185	2.1185	2.1185	2.6241	2.6241	2.6241	2.6241	4.6158	4.1648	4.1648	4.6158	4.1648	4.1648
C2	1.4664		2.4559	1.5356	3.7708	2.5639	5.0141	1.1093	1.1093	2.7170	2.7170	2.1540	2.1540	4.0094	4.0094	3.5197	2.8331	2.8331	5.9200	5.2074	5.2074
C3	1.4664	2.4559		3.7708	1.5356	5.0141	2.5639	2.7170	2.7170	1.1093	1.1093	4.0094	4.0094	2.1540	2.1540	5.9200	5.2074	5.2074	3.5197	2.8331	2.8331
C4	2.4209	1.5356	3.7708		4.8295	1.5497	6.2383	2.1916	2.1916	4.1111	4.1111	1.1036	1.1036	4.8688	4.8688	2.1982	2.2023	2.2023	7.0277	6.5110	6.5110
C5	2.4209	3.7708	1.5356	4.8295		6.2383	1.5497	4.1111	4.1111	2.1916	2.1916	4.8688	4.8688	1.1036	1.1036	7.0277	6.5110	6.5110	2.1982	2.2023	2.2023
C6	3.8216	2.5639	5.0141	1.5497	6.2383		7.5607	2.8275	2.8275	5.1898	5.1898	2.1933	2.1933	6.3258	6.3258	1.1023	1.1042	1.1042	8.4244	7.7455	7.7455
C7	3.8216	5.0141	2.5639	6.2383	1.5497	7.5607		5.1898	5.1898	2.8275	2.8275	6.3258	6.3258	2.1933	2.1933	8.4244	7.7455	7.7455	1.1023	1.1042	1.1042
H8	2.1185	1.1093	2.7170	2.1916	4.1111	2.8275	5.1898		1.7926	3.0803	2.5049	2.5200	3.0869	4.6036	4.2443	3.8357	3.1948	2.6466	6.1500	5.1455	5.4478
H9	2.1185	1.1093	2.7170	2.1916	4.1111	2.8275	5.1898	1.7926		2.5049	3.0803	3.0869	2.5200	4.2443	4.6036	3.8357	2.6466	3.1948	6.1500	5.4478	5.1455
H10	2.1185	2.7170	1.1093	4.1111	2.1916	5.1898	2.8275	3.0803	2.5049		1.7926	4.6036	4.2443	2.5200	3.0869	6.1500	5.1455	5.4478	3.8357	3.1948	2.6466
H11	2.1185	2.7170	1.1093	4.1111	2.1916	5.1898	2.8275	2.5049	3.0803	1.7926		4.2443	4.6036	3.0869	2.5200	6.1500	5.4478	5.1455	3.8357	2.6466	3.1948
H12	2.6241	2.1540	4.0094	1.1036	4.8688	2.1933	6.3258	2.5200	3.0869	4.6036	4.2443		1.7733	4.9825	4.6563	2.5385	3.1137	2.5550	7.0287	6.5364	6.7743
H13	2.6241	2.1540	4.0094	1.1036	4.8688	2.1933	6.3258	3.0869	2.5200	4.2443	4.6036	1.7733		4.6563	4.9825	2.5385	2.5550	3.1137	7.0287	6.7743	6.5364
H14	2.6241	4.0094	2.1540	4.8688	1.1036	6.3258	2.1933	4.6036	4.2443	2.5200	3.0869	4.9825	4.6563		1.7733	7.0287	6.5364	6.7743	2.5385	3.1137	2.5550
H15	2.6241	4.0094	2.1540	4.8688	1.1036	6.3258	2.1933	4.2443	4.6036	3.0869	2.5200	4.6563	4.9825	1.7733		7.0287	6.7743	6.5364	2.5385	2.5550	3.1137
H16	4.6158	3.5197	5.9200	2.1982	7.0277	1.1023	8.4244	3.8357	3.8357	6.1500	6.1500	2.5385	2.5385	7.0287	7.0287		1.7840	1.7840	9.2259	8.6546	8.6546
H17	4.1648	2.8331	5.2074	2.2023	6.5110	1.1042	7.7455	3.1948	2.6466	5.1455	5.4478	3.1137	2.5550	6.5364	6.7743	1.7840		1.7863	8.6546	7.9762	7.7736
H18	4.1648	2.8331	5.2074	2.2023	6.5110	1.1042	7.7455	2.6466	3.1948	5.4478	5.1455	2.5550	3.1137	6.7743	6.5364	1.7840	1.7863		8.6546	7.7736	7.9762
H19	4.6158	5.9200	3.5197	7.0277	2.1982	8.4244	1.1023	6.1500	6.1500	3.8357	3.8357	7.0287	7.0287	2.5385	2.5385	9.2259	8.6546	8.6546		1.7840	1.7840
H20	4.1648	5.2074	2.8331	6.5110	2.2023	7.7455	1.1042	5.1455	5.4478	3.1948	2.6466	6.5364	6.7743	3.1137	2.5550	8.6546	7.9762	7.7736	1.7840		1.7863
H21	4.1648	5.2074	2.8331	6.5110	2.2023	7.7455	1.1042	5.4478	5.1455	2.6466	3.1948	6.7743	6.5364	2.5550	3.1137	8.6546	7.7736	7.9762	1.7840	1.7863

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	107.474	O1	C2	H8	109.898
O1	C2	H9	109.898	O1	C3	C5	107.474
O1	C3	H10	109.898	O1	C3	H11	109.898
C2	O1	C3	113.725	C2	C4	C6	112.399
C2	C4	H12	108.292	C2	C4	H13	108.292
C3	C5	C7	112.399	C3	C5	H14	108.292
C3	C5	H15	108.292	C4	C2	H8	110.887
C4	C2	H9	110.887	C4	C6	H16	110.838
C4	C6	H17	111.048	C4	C6	H18	111.048
C5	C3	H10	110.887	C5	C3	H11	110.887
C5	C7	H19	110.838	C5	C7	H20	111.048
C5	C7	H21	111.048	C6	C4	H12	110.376
C6	C4	H13	110.376	C7	C5	H14	110.376
C7	C5	H15	110.376	H8	C2	H9	107.804
H10	C3	H11	107.804	H12	C4	H13	106.920
H14	C5	H15	106.920	H16	C6	H17	107.901
H16	C6	H18	107.901	H17	C6	H18	107.967
H19	C7	H20	107.901	H19	C7	H21	107.901
H20	C7	H21	107.967

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C2)

Jump to S1C1

Energy calculated at QCISD/6-31G

	hartrees
Energy at 0K	-310.833802
Energy at 298.15K	-310.849492
HF Energy	-310.075429
Nuclear repulsion energy	320.095974

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 QCISD/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3108	2995	7.76
2	A	3073	2961	70.56
3	A	3047	2936	6.29
4	A	3008	2898	0.24
5	A	3002	2893	18.98
6	A	2987	2878	0.48
7	A	2957	2849	74.13
8	A	1578	1520	0.54
9	A	1561	1504	5.54
10	A	1546	1490	5.69
11	A	1538	1482	0.33
12	A	1474	1420	4.00
13	A	1452	1399	0.06
14	A	1425	1373	0.28
15	A	1337	1289	0.32
16	A	1277	1230	0.15
17	A	1200	1156	1.57
18	A	1157	1114	4.69
19	A	1094	1055	2.69
20	A	958	923	0.36
21	A	918	885	10.74
22	A	901	868	3.25
23	A	760	733	1.64
24	A	477	460	0.05
25	A	337	325	0.52
26	A	265	255	0.70
27	A	159	153	0.09
28	A	113	108	0.03
29	A	44	42	0.00
30	B	3108	2995	51.08
31	B	3073	2961	42.70
32	B	3047	2936	38.62
33	B	3007	2898	38.02
34	B	3003	2893	123.50
35	B	2988	2879	59.94
36	B	2951	2843	4.57
37	B	1564	1507	5.22
38	B	1561	1504	8.25
39	B	1546	1490	6.13
40	B	1538	1482	2.90
41	B	1465	1411	11.17
42	B	1424	1372	2.85
43	B	1406	1354	52.45
44	B	1331	1282	0.03
45	B	1279	1233	4.11
46	B	1205	1161	5.66
47	B	1142	1101	4.34
48	B	1114	1073	81.53
49	B	1030	993	81.46
50	B	960	925	0.66
51	B	881	849	0.18
52	B	807	778	1.78
53	B	497	479	1.87
54	B	323	312	1.08
55	B	225	217	3.56
56	B	160	154	7.42
57	B	68	65	2.67

Unscaled Zero Point Vibrational Energy (zpe) 42725.0 cm^-1
Scaled (by 0.9636) Zero Point Vibrational Energy (zpe) 41169.8 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 QCISD/6-31G

A	B	C
0.17044	0.03630	0.03447

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

Geometric Data calculated at QCISD/6-31G

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.126
C2	0.025	1.230	0.927
C3	-0.025	-1.230	0.927
C4	0.000	2.417	-0.049
C5	0.000	-2.417	-0.049
C6	-1.291	2.466	-0.902
C7	1.291	-2.466	-0.902
H8	-0.855	1.255	1.601
H9	0.939	1.248	1.553
H10	0.855	-1.255	1.601
H11	-0.939	-1.248	1.553
H12	0.883	2.340	-0.707
H13	0.108	3.350	0.535
H14	-0.883	-2.340	-0.707
H15	-0.108	-3.350	0.535
H16	-1.270	3.320	-1.600
H17	-1.396	1.537	-1.482
H18	-2.182	2.574	-0.257
H19	1.270	-3.320	-1.600
H20	1.396	-1.537	-1.482
H21	2.182	-2.574	-0.257

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		1.4682	1.4682	2.4230	2.4230	2.9673	2.9673	2.1173	2.1158	2.1173	2.1158	2.6362	3.3770	2.6362	3.3770	3.9511	2.6260	3.3958	3.9511	2.6260	3.3958
C2	1.4682		2.4608	1.5366	3.7753	2.5701	4.3138	1.1093	1.1082	2.7051	2.7316	2.1537	2.1579	4.0301	4.5993	3.5255	2.8138	2.8423	5.3512	3.9164	4.5302
C3	1.4682	2.4608		3.7753	1.5366	4.3138	2.5701	2.7051	2.7316	1.1093	1.1082	4.0301	4.5993	2.1537	2.1579	5.3512	3.9164	4.5302	3.5255	2.8138	2.8423
C4	2.4230	1.5366	3.7753		4.8335	1.5483	5.1221	2.1923	2.1948	4.1151	4.1081	1.1041	1.1064	4.8825	5.7976	2.1985	2.1855	2.1973	6.0765	4.4309	5.4506
C5	2.4230	3.7753	1.5366	4.8335		5.1221	1.5483	4.1151	4.1081	2.1923	2.1948	4.8825	5.7976	1.1041	1.1064	6.0765	4.4309	5.4506	2.1985	2.1855	2.1973
C6	2.9673	2.5701	4.3138	1.5483	5.1221		5.5671	2.8152	3.5339	4.9716	4.4658	2.1868	2.1916	4.8271	6.1070	1.1030	1.1004	1.1047	6.3655	4.8559	6.1544
C7	2.9673	4.3138	2.5701	5.1221	1.5483	5.5671		4.9716	4.4658	2.8152	3.5339	4.8271	6.1070	2.1868	2.1916	6.3655	4.8559	6.1544	1.1030	1.1004	1.1047
H8	2.1173	1.1093	2.7051	2.1923	4.1151	2.8152	4.9716		1.7948	3.0365	2.5040	3.0871	2.5411	4.2722	4.7857	3.8324	3.1433	2.6373	5.9741	4.7294	5.2282
H9	2.1158	1.1082	2.7316	2.1948	4.1081	3.5339	4.4658	1.7948		2.5040	3.1230	2.5114	2.4803	4.6154	4.8244	4.3725	3.8407	3.8441	5.5600	4.1443	4.4074
H10	2.1173	2.7051	1.1093	4.1151	2.1923	4.9716	2.8152	3.0365	2.5040		1.7948	4.2722	4.7857	3.0871	2.5411	5.9741	4.7294	5.2282	3.8324	3.1433	2.6373
H11	2.1158	2.7316	1.1082	4.1081	2.1948	4.4658	3.5339	2.5040	3.1230	1.7948		4.6154	4.8244	2.5114	2.4803	5.5600	4.1443	4.4074	4.3725	3.8407	3.8441
H12	2.6362	2.1537	4.0301	1.1041	4.8825	2.1868	4.8271	3.0871	2.5114	4.2722	4.6154		1.7790	5.0021	5.9080	2.5283	2.5378	3.1066	5.7426	3.9865	5.1023
H13	3.3770	2.1579	4.5993	1.1064	5.7976	2.1916	6.1070	2.5411	2.4803	4.7857	4.8244	1.7790		5.9080	6.7043	2.5408	3.1012	2.5438	7.0991	5.4417	6.3266
H14	2.6362	4.0301	2.1537	4.8825	1.1041	4.8271	2.1868	4.2722	4.6154	3.0871	2.5114	5.0021	5.9080		1.7790	5.7426	3.9865	5.1023	2.5283	2.5378	3.1066
H15	3.3770	4.5993	2.1579	5.7976	1.1064	6.1070	2.1916	4.7857	4.8244	2.5411	2.4803	5.9080	6.7043	1.7790		7.0991	5.4417	6.3266	2.5408	3.1012	2.5438
H16	3.9511	3.5255	5.3512	2.1985	6.0765	1.1030	6.3655	3.8324	4.3725	5.9741	5.5600	2.5283	2.5408	5.7426	7.0991		1.7912	1.7866	7.1083	5.5412	6.9605
H17	2.6260	2.8138	3.9164	2.1855	4.4309	1.1004	4.8559	3.1433	3.8407	4.7294	4.1443	2.5378	3.1012	3.9865	5.4417	1.7912		1.7869	5.5412	4.1524	5.5855
H18	3.3958	2.8423	4.5302	2.1973	5.4506	1.1047	6.1544	2.6373	3.8441	5.2282	4.4074	3.1066	2.5438	5.1023	6.3266	1.7866	1.7869		6.9605	5.5855	6.7482
H19	3.9511	5.3512	3.5255	6.0765	2.1985	6.3655	1.1030	5.9741	5.5600	3.8324	4.3725	5.7426	7.0991	2.5283	2.5408	7.1083	5.5412	6.9605		1.7912	1.7866
H20	2.6260	3.9164	2.8138	4.4309	2.1855	4.8559	1.1004	4.7294	4.1443	3.1433	3.8407	3.9865	5.4417	2.5378	3.1012	5.5412	4.1524	5.5855	1.7912		1.7869
H21	3.3958	4.5302	2.8423	5.4506	2.1973	6.1544	1.1047	5.2282	4.4074	2.6373	3.8441	5.1023	6.3266	3.1066	2.5438	6.9605	5.5855	6.7482	1.7866	1.7869

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	107.465	O1	C2	H8	109.672
O1	C2	H9	109.623	O1	C3	C5	107.465
O1	C3	H10	109.672	O1	C3	H11	109.623
C2	O1	C3	113.862	C2	C4	C6	112.841
C2	C4	H12	108.166	C2	C4	H13	108.359
C3	C5	C7	112.841	C3	C5	H14	108.166
C3	C5	H15	108.359	C4	C2	H8	110.866
C4	C2	H9	111.134	C4	C6	H16	110.922
C4	C6	H17	110.059	C4	C6	H18	110.721
C5	C3	H10	110.866	C5	C3	H11	111.134
C5	C7	H19	110.922	C5	C7	H20	110.059
C5	C7	H21	110.721	C6	C4	H12	109.933
C6	C4	H13	110.175	C7	C5	H14	109.933
C7	C5	H15	110.175	H8	C2	H9	108.075
H10	C3	H11	108.075	H12	C4	H13	107.182
H14	C5	H15	107.182	H16	C6	H17	108.765
H16	C6	H18	108.036	H17	C6	H18	108.259
H19	C7	H20	108.765	H19	C7	H21	108.036
H20	C7	H21	108.259

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: QCISD/6-31G

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: QCISD/6-31G

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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