CCCBDB calculation results Page

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

Energy calculated at G4

	hartrees
Energy at 0K	-276.128551
Energy at 298.15K	-276.117760
HF Energy	-276.423299
Nuclear repulsion energy	306.648858

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/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3099	2990	47.86
2	A₁	3028	2922	37.29
3	A₁	3018	2912	126.83
4	A₁	3006	2901	6.33
5	A₁	2999	2894	0.26
6	A₁	1518	1465	3.73
7	A₁	1504	1451	0.61
8	A₁	1488	1436	0.06
9	A₁	1485	1433	0.00
10	A₁	1413	1363	1.23
11	A₁	1400	1351	0.50
12	A₁	1322	1276	0.04
13	A₁	1156	1116	0.72
14	A₁	1070	1032	0.40
15	A₁	998	963	0.01
16	A₁	918	886	1.03
17	A₁	413	399	0.06
18	A₁	301	290	0.00
19	A₁	97	93	0.01
20	A₂	3094	2985	0.00
21	A₂	3050	2944	0.00
22	A₂	3025	2919	0.00
23	A₂	1499	1447	0.00
24	A₂	1335	1288	0.00
25	A₂	1327	1281	0.00
26	A₂	1245	1201	0.00
27	A₂	1027	991	0.00
28	A₂	848	818	0.00
29	A₂	739	713	0.00
30	A₂	244	235	0.00
31	A₂	146	141	0.00
32	A₂	83	80	0.00
33	B₁	3094	2986	121.93
34	B₁	3062	2955	104.13
35	B₁	3037	2931	0.20
36	B₁	3019	2913	0.06
37	B₁	1499	1447	9.75
38	B₁	1340	1294	0.62
39	B₁	1295	1250	0.10
40	B₁	1211	1168	0.06
41	B₁	940	907	0.63
42	B₁	774	747	1.08
43	B₁	733	708	4.89
44	B₁	246	237	0.00
45	B₁	152	146	0.00
46	B₁	67	65	0.01
47	B₂	3099	2990	31.78
48	B₂	3028	2922	45.17
49	B₂	3014	2909	0.01
50	B₂	2999	2894	0.01
51	B₂	1512	1459	0.44
52	B₂	1495	1443	0.64
53	B₂	1484	1432	0.43
54	B₂	1415	1365	0.03
55	B₂	1402	1353	0.67
56	B₂	1372	1324	3.47
57	B₂	1262	1217	8.18
58	B₂	1089	1051	1.77
59	B₂	1069	1032	0.19
60	B₂	1041	1005	0.13
61	B₂	882	851	1.57
62	B₂	479	462	0.09
63	B₂	241	233	0.00

Unscaled Zero Point Vibrational Energy (zpe) 47621.9 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 45955.2 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/6-31G(2df,p)

A	B	C
0.40257	0.02404	0.02337

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

Geometric Data calculated at B3LYP/6-31G(2df,p)

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.495
C2	0.000	1.282	-0.344
C3	0.000	-1.282	-0.344
C4	0.000	2.564	0.494
C5	0.000	-2.564	0.494
C6	0.000	3.840	-0.352
C7	0.000	-3.840	-0.352
H8	-0.877	0.000	1.158
H9	0.877	0.000	1.158
H10	-0.877	1.283	-1.007
H11	0.877	1.283	-1.007
H12	0.877	-1.283	-1.007
H13	-0.877	-1.283	-1.007
H14	0.876	2.563	1.156
H15	-0.876	2.563	1.156
H16	-0.876	-2.563	1.156
H17	0.876	-2.563	1.156
H18	0.000	4.738	0.274
H19	0.883	3.885	-1.000
H20	-0.883	3.885	-1.000
H21	0.000	-4.738	0.274
H22	-0.883	-3.885	-1.000
H23	0.883	-3.885	-1.000

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		1.5320	1.5320	2.5644	2.5644	3.9319	3.9319	1.0992	1.0992	2.1612	2.1612	2.1612	2.1612	2.7885	2.7885	2.7885	2.7885	4.7427	4.2555	4.2555	4.7427	4.2555	4.2555
C2	1.5320		2.5635	1.5324	3.9365	2.5578	5.1213	2.1606	2.1606	1.0993	1.0993	2.7900	2.7900	2.1591	2.1591	4.2195	4.2195	3.5106	2.8263	2.8263	6.0509	5.2827	5.2827
C3	1.5320	2.5635		3.9365	1.5324	5.1213	2.5578	2.1606	2.1606	2.7900	2.7900	1.0993	1.0993	4.2195	4.2195	2.1591	2.1591	6.0509	5.2827	5.2827	3.5106	2.8263	2.8263
C4	2.5644	1.5324	3.9365		5.1288	1.5306	6.4596	2.7902	2.7902	2.1602	2.1602	4.2217	4.2217	1.0983	1.0983	5.2440	5.2440	2.1843	2.1809	2.1809	7.3053	6.6790	6.6790
C5	2.5644	3.9365	1.5324	5.1288		6.4596	1.5306	2.7902	2.7902	4.2217	4.2217	2.1602	2.1602	5.2440	5.2440	1.0983	1.0983	7.3053	6.6790	6.6790	2.1843	2.1809	2.1809
C6	3.9319	2.5578	5.1213	1.5306	6.4596		7.6790	4.2180	4.2180	2.7813	2.7813	5.2377	5.2377	2.1616	2.1616	6.6363	6.6363	1.0947	1.0959	1.0959	8.5999	7.8020	7.8020
C7	3.9319	5.1213	2.5578	6.4596	1.5306	7.6790		4.2180	4.2180	5.2377	5.2377	2.7813	2.7813	6.6363	6.6363	2.1616	2.1616	8.5999	7.8020	7.8020	1.0947	1.0959	1.0959
H8	1.0992	2.1606	2.1606	2.7902	2.7902	4.2180	4.2180		1.7537	2.5165	3.0673	3.0673	2.5165	3.1056	2.5633	2.5633	3.1056	4.8985	4.7799	4.4440	4.8985	4.4440	4.7799
H9	1.0992	2.1606	2.1606	2.7902	2.7902	4.2180	4.2180	1.7537		3.0673	2.5165	2.5165	3.0673	2.5633	3.1056	3.1056	2.5633	4.8985	4.4440	4.7799	4.8985	4.7799	4.4440
H10	2.1612	1.0993	2.7900	2.1602	4.2217	2.7813	5.2377	2.5165	3.0673		1.7536	3.1072	2.5651	3.0651	2.5141	4.4126	4.7482	3.7877	3.1420	2.6027	6.2170	5.1678	5.4593
H11	2.1612	1.0993	2.7900	2.1602	4.2217	2.7813	5.2377	3.0673	2.5165	1.7536		2.5651	3.1072	2.5141	3.0651	4.7482	4.4126	3.7877	2.6027	3.1420	6.2170	5.4593	5.1678
H12	2.1612	2.7900	1.0993	4.2217	2.1602	5.2377	2.7813	3.0673	2.5165	3.1072	2.5651		1.7536	4.4126	4.7482	3.0651	2.5141	6.2170	5.1678	5.4593	3.7877	3.1420	2.6027
H13	2.1612	2.7900	1.0993	4.2217	2.1602	5.2377	2.7813	2.5165	3.0673	2.5651	3.1072	1.7536		4.7482	4.4126	2.5141	3.0651	6.2170	5.4593	5.1678	3.7877	2.6027	3.1420
H14	2.7885	2.1591	4.2195	1.0983	5.2440	2.1616	6.6363	3.1056	2.5633	3.0651	2.5141	4.4126	4.7482		1.7528	5.4181	5.1267	2.5048	2.5287	3.0807	7.4061	7.0234	6.7994
H15	2.7885	2.1591	4.2195	1.0983	5.2440	2.1616	6.6363	2.5633	3.1056	2.5141	3.0651	4.7482	4.4126	1.7528		5.1267	5.4181	2.5048	3.0807	2.5287	7.4061	6.7994	7.0234
H16	2.7885	4.2195	2.1591	5.2440	1.0983	6.6363	2.1616	2.5633	3.1056	4.4126	4.7482	3.0651	2.5141	5.4181	5.1267		1.7528	7.4061	7.0234	6.7994	2.5048	2.5287	3.0807
H17	2.7885	4.2195	2.1591	5.2440	1.0983	6.6363	2.1616	3.1056	2.5633	4.7482	4.4126	2.5141	3.0651	5.1267	5.4181	1.7528		7.4061	6.7994	7.0234	2.5048	3.0807	2.5287
H18	4.7427	3.5106	6.0509	2.1843	7.3053	1.0947	8.5999	4.8985	4.8985	3.7877	3.7877	6.2170	6.2170	2.5048	2.5048	7.4061	7.4061		1.7684	1.7684	9.4751	8.7609	8.7609
H19	4.2555	2.8263	5.2827	2.1809	6.6790	1.0959	7.8020	4.7799	4.4440	3.1420	2.6027	5.1678	5.4593	2.5287	3.0807	7.0234	6.7994	1.7684		1.7666	8.7609	7.9688	7.7705
H20	4.2555	2.8263	5.2827	2.1809	6.6790	1.0959	7.8020	4.4440	4.7799	2.6027	3.1420	5.4593	5.1678	3.0807	2.5287	6.7994	7.0234	1.7684	1.7666		8.7609	7.7705	7.9688
H21	4.7427	6.0509	3.5106	7.3053	2.1843	8.5999	1.0947	4.8985	4.8985	6.2170	6.2170	3.7877	3.7877	7.4061	7.4061	2.5048	2.5048	9.4751	8.7609	8.7609		1.7684	1.7684
H22	4.2555	5.2827	2.8263	6.6790	2.1809	7.8020	1.0959	4.4440	4.7799	5.1678	5.4593	3.1420	2.6027	7.0234	6.7994	2.5287	3.0807	8.7609	7.9688	7.7705	1.7684		1.7666
H23	4.2555	5.2827	2.8263	6.6790	2.1809	7.8020	1.0959	4.7799	4.4440	5.4593	5.1678	2.6027	3.1420	6.7994	7.0234	3.0807	2.5287	8.7609	7.7705	7.9688	1.7684	1.7666

picture of heptane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	113.557	C1	C2	H10	109.309
C1	C2	H11	109.309	C1	C3	C5	113.557
C1	C3	H12	109.309	C1	C3	H13	109.309
C2	C1	C3	113.517	C2	C1	H8	109.262
C2	C1	H9	109.262	C2	C4	C6	113.196
C2	C4	H14	109.200	C2	C4	H15	109.200
C3	C1	H8	109.262	C3	C1	H9	109.262
C3	C5	C7	113.196	C3	C5	H16	109.200
C3	C5	H17	109.200	C4	C2	H10	109.204
C4	C2	H11	109.204	C4	C6	H18	111.475
C4	C6	H19	111.143	C4	C6	H20	111.143
C5	C3	H12	109.204	C5	C3	H13	109.204
C5	C7	H21	111.475	C5	C7	H22	111.143
C5	C7	H23	111.143	C6	C4	H14	109.475
C6	C4	H15	109.475	C7	C5	H16	109.475
C7	C5	H17	109.475	H8	C1	H9	106.003
H10	C2	H11	105.980	H12	C3	H13	105.980
H14	C4	H15	106.043	H16	C5	H17	106.043
H18	C6	H19	107.695	H18	C6	H20	107.695
H19	C6	H20	107.504	H21	C7	H22	107.695
H21	C7	H23	107.695	H22	C7	H23	107.504

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.176
2	C	-0.158
3	C	-0.158
4	C	-0.162
5	C	-0.162
6	C	-0.379
7	C	-0.379
8	H	0.090
9	H	0.090
10	H	0.089
11	H	0.089
12	H	0.089
13	H	0.089
14	H	0.093
15	H	0.093
16	H	0.093
17	H	0.093
18	H	0.109
19	H	0.112
20	H	0.112
21	H	0.109
22	H	0.112
23	H	0.112

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	0.060	0.060
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	478.141
(<r²>)^1/2	21.866

All results from a given calculation for C₇H₁₆ (heptane)

using model chemistry: G4

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: G4

States and conformations

All results from a given calculation for C₇H₁₆ (heptane)