CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C2V	¹A₁

Energy calculated at MP3=FULL/6-31G*

	hartrees
Energy at 0K	-275.430182
Energy at 298.15K	-275.447561
HF Energy	-274.401518
Nuclear repulsion energy	307.636171

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 MP3=FULL/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3175	2980	42.31
2	A₁	3095	2904	21.75
3	A₁	3087	2897	108.22
4	A₁	3076	2886	18.88
5	A₁	3070	2880	0.18
6	A₁	1577	1480	8.30
7	A₁	1565	1468	0.72
8	A₁	1555	1459	0.16
9	A₁	1552	1456	0.04
10	A₁	1478	1387	3.65
11	A₁	1460	1370	0.03
12	A₁	1359	1275	0.00
13	A₁	1200	1126	0.77
14	A₁	1118	1049	0.64
15	A₁	1045	980	0.00
16	A₁	952	893	1.33
17	A₁	430	403	0.04
18	A₁	312	293	0.00
19	A₁	102	96	0.00
20	A₂	3172	2976	0.00
21	A₂	3129	2936	0.00
22	A₂	3104	2913	0.00
23	A₂	1561	1465	0.00
24	A₂	1374	1290	0.00
25	A₂	1365	1281	0.00
26	A₂	1290	1211	0.00
27	A₂	1059	994	0.00
28	A₂	877	823	0.00
29	A₂	757	710	0.00
30	A₂	257	241	0.00
31	A₂	146	137	0.00
32	A₂	76	71	0.00
33	B₁	3172	2976	100.75
34	B₁	3137	2943	106.39
35	B₁	3117	2924	0.05
36	B₁	3098	2906	0.11
37	B₁	1561	1465	13.75
38	B₁	1379	1294	0.80
39	B₁	1338	1256	0.19
40	B₁	1258	1180	0.04
41	B₁	972	912	0.68
42	B₁	799	749	1.15
43	B₁	745	699	4.90
44	B₁	259	243	0.00
45	B₁	148	139	0.00
46	B₁	66	62	0.00
47	B₂	3175	2979	28.22
48	B₂	3095	2904	37.65
49	B₂	3085	2895	0.06
50	B₂	3070	2881	0.01
51	B₂	1572	1475	0.78
52	B₂	1558	1462	1.50
53	B₂	1551	1455	0.45
54	B₂	1477	1386	1.25
55	B₂	1477	1386	1.92
56	B₂	1418	1331	1.13
57	B₂	1294	1214	1.33
58	B₂	1130	1061	3.14
59	B₂	1115	1046	1.42
60	B₂	1090	1023	0.02
61	B₂	918	862	2.06
62	B₂	496	466	0.07
63	B₂	253	237	0.00

Unscaled Zero Point Vibrational Energy (zpe) 49098.9 cm^-1
Scaled (by 0.9383) Zero Point Vibrational Energy (zpe) 46069.5 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 MP3=FULL/6-31G*

A	B	C
0.40219	0.02427	0.02359

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

Geometric Data calculated at MP3=FULL/6-31G*

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.492
C2	0.000	1.285	-0.341
C3	0.000	-1.285	-0.341
C4	0.000	2.570	0.491
C5	0.000	-2.570	0.491
C6	0.000	3.846	-0.351
C7	0.000	-3.846	-0.351
H8	-0.879	0.000	1.152
H9	0.879	0.000	1.152
H10	-0.879	1.286	-1.000
H11	0.879	1.286	-1.000
H12	0.879	-1.286	-1.000
H13	-0.879	-1.286	-1.000
H14	0.878	2.566	1.151
H15	-0.878	2.566	1.151
H16	-0.878	-2.566	1.151
H17	0.878	-2.566	1.151
H18	0.000	4.748	0.270
H19	0.883	3.890	-0.997
H20	-0.883	3.890	-0.997
H21	0.000	-4.748	0.270
H22	-0.883	-3.890	-0.997
H23	0.883	-3.890	-0.997

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19	H20	H21	H22	H23
C1		1.5312	1.5312	2.5699	2.5699	3.9372	3.9372	1.0987	1.0987	2.1573	2.1573	2.1573	2.1573	2.7909	2.7909	2.7909	2.7909	4.7530	4.2574	4.2574	4.7530	4.2574	4.2574
C2	1.5312		2.5702	1.5304	3.9437	2.5608	5.1310	2.1564	2.1564	1.0989	1.0989	2.7964	2.7964	2.1529	2.1529	4.2220	4.2220	3.5161	2.8273	2.8273	6.0637	5.2903	5.2903
C3	1.5312	2.5702		3.9437	1.5304	5.1310	2.5608	2.1564	2.1564	2.7964	2.7964	1.0989	1.0989	4.2220	4.2220	2.1529	2.1529	6.0637	5.2903	5.2903	3.5161	2.8273	2.8273
C4	2.5699	1.5304	3.9437		5.1398	1.5288	6.4708	2.7951	2.7951	2.1549	2.1549	4.2269	4.2269	1.0980	1.0980	5.2520	5.2520	2.1892	2.1762	2.1762	7.3211	6.6872	6.6872
C5	2.5699	3.9437	1.5304	5.1398		6.4708	1.5288	2.7951	2.7951	4.2269	4.2269	2.1549	2.1549	5.2520	5.2520	1.0980	1.0980	7.3211	6.6872	6.6872	2.1892	2.1762	2.1762
C6	3.9372	2.5608	5.1310	1.5288	6.4708		7.6918	4.2215	4.2215	2.7830	2.7830	5.2472	5.2472	2.1596	2.1596	6.6437	6.6437	1.0950	1.0950	1.0950	8.6161	7.8124	7.8124
C7	3.9372	5.1310	2.5608	6.4708	1.5288	7.6918		4.2215	4.2215	5.2472	5.2472	2.7830	2.7830	6.6437	6.6437	2.1596	2.1596	8.6161	7.8124	7.8124	1.0950	1.0950	1.0950
H8	1.0987	2.1564	2.1564	2.7951	2.7951	4.2215	4.2215		1.7573	2.5071	3.0617	3.0617	2.5071	3.1096	2.5661	2.5661	3.1096	4.9083	4.7801	4.4436	4.9083	4.4436	4.7801
H9	1.0987	2.1564	2.1564	2.7951	2.7951	4.2215	4.2215	1.7573		3.0617	2.5071	2.5071	3.0617	2.5661	3.1096	3.1096	2.5661	4.9083	4.4436	4.7801	4.9083	4.7801	4.4436
H10	2.1573	1.0989	2.7964	2.1549	4.2269	2.7830	5.2472	2.5071	3.0617		1.7576	3.1157	2.5727	3.0577	2.5029	4.4122	4.7490	3.7904	3.1433	2.6032	6.2287	5.1758	5.4675
H11	2.1573	1.0989	2.7964	2.1549	4.2269	2.7830	5.2472	3.0617	2.5071	1.7576		2.5727	3.1157	2.5029	3.0577	4.7490	4.4122	3.7904	2.6032	3.1433	6.2287	5.4675	5.1758
H12	2.1573	2.7964	1.0989	4.2269	2.1549	5.2472	2.7830	3.0617	2.5071	3.1157	2.5727		1.7576	4.4122	4.7490	3.0577	2.5029	6.2287	5.1758	5.4675	3.7904	3.1433	2.6032
H13	2.1573	2.7964	1.0989	4.2269	2.1549	5.2472	2.7830	2.5071	3.0617	2.5727	3.1157	1.7576		4.7490	4.4122	2.5029	3.0577	6.2287	5.4675	5.1758	3.7904	2.6032	3.1433
H14	2.7909	2.1529	4.2220	1.0980	5.2520	2.1596	6.6437	3.1096	2.5661	3.0577	2.5029	4.4122	4.7490		1.7555	5.4240	5.1321	2.5113	2.5229	3.0765	7.4188	7.0276	6.8035
H15	2.7909	2.1529	4.2220	1.0980	5.2520	2.1596	6.6437	2.5661	3.1096	2.5029	3.0577	4.7490	4.4122	1.7555		5.1321	5.4240	2.5113	3.0765	2.5229	7.4188	6.8035	7.0276
H16	2.7909	4.2220	2.1529	5.2520	1.0980	6.6437	2.1596	2.5661	3.1096	4.4122	4.7490	3.0577	2.5029	5.4240	5.1321		1.7555	7.4188	7.0276	6.8035	2.5113	2.5229	3.0765
H17	2.7909	4.2220	2.1529	5.2520	1.0980	6.6437	2.1596	3.1096	2.5661	4.7490	4.4122	2.5029	3.0577	5.1321	5.4240	1.7555		7.4188	6.8035	7.0276	2.5113	3.0765	2.5229
H18	4.7530	3.5161	6.0637	2.1892	7.3211	1.0950	8.6161	4.9083	4.9083	3.7904	3.7904	6.2287	6.2287	2.5113	2.5113	7.4188	7.4188		1.7668	1.7668	9.4957	8.7743	8.7743
H19	4.2574	2.8273	5.2903	2.1762	6.6872	1.0950	7.8124	4.7801	4.4436	3.1433	2.6032	5.1758	5.4675	2.5229	3.0765	7.0276	6.8035	1.7668		1.7660	8.7743	7.9770	7.7790
H20	4.2574	2.8273	5.2903	2.1762	6.6872	1.0950	7.8124	4.4436	4.7801	2.6032	3.1433	5.4675	5.1758	3.0765	2.5229	6.8035	7.0276	1.7668	1.7660		8.7743	7.7790	7.9770
H21	4.7530	6.0637	3.5161	7.3211	2.1892	8.6161	1.0950	4.9083	4.9083	6.2287	6.2287	3.7904	3.7904	7.4188	7.4188	2.5113	2.5113	9.4957	8.7743	8.7743		1.7668	1.7668
H22	4.2574	5.2903	2.8273	6.6872	2.1762	7.8124	1.0950	4.4436	4.7801	5.1758	5.4675	3.1433	2.6032	7.0276	6.8035	2.5229	3.0765	8.7743	7.9770	7.7790	1.7668		1.7660
H23	4.2574	5.2903	2.8273	6.6872	2.1762	7.8124	1.0950	4.7801	4.4436	5.4675	5.1758	2.6032	3.1433	6.8035	7.0276	3.0765	2.5229	8.7743	7.7790	7.9770	1.7668	1.7660

picture of heptane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	114.154	C1	C2	H10	109.109
C1	C2	H11	109.109	C1	C3	C5	114.154
C1	C3	H12	109.109	C1	C3	H13	109.109
C2	C1	C3	114.129	C2	C1	H8	109.051
C2	C1	H9	109.051	C2	C4	C6	113.665
C2	C4	H14	108.876	C2	C4	H15	108.876
C3	C1	H8	109.051	C3	C1	H9	109.051
C3	C5	C7	113.665	C3	C5	H16	108.876
C3	C5	H17	108.876	C4	C2	H10	108.983
C4	C2	H11	108.983	C4	C6	H18	112.033
C4	C6	H19	110.992	C4	C6	H20	110.992
C5	C3	H12	108.983	C5	C3	H13	108.983
C5	C7	H21	112.033	C5	C7	H22	110.992
C5	C7	H23	110.992	C6	C4	H14	109.503
C6	C4	H15	109.503	C7	C5	H16	109.503
C7	C5	H17	109.503	H8	C1	H9	106.207
H10	C2	H11	106.203	H12	C3	H13	106.203
H14	C4	H15	106.142	H16	C5	H17	106.142
H18	C6	H19	107.561	H18	C6	H20	107.561
H19	C6	H20	107.496	H21	C7	H22	107.561
H21	C7	H23	107.561	H22	C7	H23	107.496

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₇H₁₆ (heptane)

using model chemistry: MP3=FULL/6-31G*

States and conformations

	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 C7H16 (heptane)

using model chemistry: MP3=FULL/6-31G*

States and conformations

All results from a given calculation for C₇H₁₆ (heptane)