CCCBDB calculation results Page

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

Energy calculated at PBEPBEultrafine/6-31G*

	hartrees
Energy at 0K	-275.979860
Energy at 298.15K	-275.996856
HF Energy	-275.979860
Nuclear repulsion energy	305.579318

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 PBEPBEultrafine/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3056	3005	44.43
2	A₁	2978	2928	33.19
3	A₁	2963	2915	131.10
4	A₁	2951	2903	14.13
5	A₁	2943	2895	0.25
6	A₁	1495	1470	6.80
7	A₁	1484	1459	0.19
8	A₁	1468	1444	0.00
9	A₁	1463	1439	0.00
10	A₁	1389	1366	2.56
11	A₁	1369	1347	0.23
12	A₁	1285	1264	0.01
13	A₁	1136	1118	0.95
14	A₁	1060	1043	0.68
15	A₁	991	975	0.00
16	A₁	903	888	1.70
17	A₁	405	398	0.08
18	A₁	297	292	0.01
19	A₁	96	94	0.01
20	A₂	3049	2999	0.00
21	A₂	3002	2952	0.00
22	A₂	2976	2926	0.00
23	A₂	1482	1457	0.00
24	A₂	1303	1282	0.00
25	A₂	1297	1276	0.00
26	A₂	1215	1195	0.00
27	A₂	1005	988	0.00
28	A₂	827	813	0.00
29	A₂	724	712	0.00
30	A₂	246	241	0.00
31	A₂	139	137	0.00
32	A₂	76	74	0.00
33	B₁	3049	2999	108.17
34	B₁	3011	2961	115.87
35	B₁	2989	2939	0.00
36	B₁	2968	2919	0.08
37	B₁	1482	1458	13.81
38	B₁	1310	1288	0.78
39	B₁	1266	1245	0.07
40	B₁	1179	1160	0.13
41	B₁	918	902	1.10
42	B₁	757	744	1.81
43	B₁	719	708	6.91
44	B₁	247	243	0.00
45	B₁	145	143	0.00
46	B₁	62	61	0.00
47	B₂	3055	3005	31.66
48	B₂	2977	2928	47.46
49	B₂	2961	2912	0.05
50	B₂	2944	2896	0.01
51	B₂	1491	1467	1.22
52	B₂	1475	1451	0.96
53	B₂	1463	1439	0.29
54	B₂	1390	1367	0.96
55	B₂	1374	1351	0.93
56	B₂	1337	1315	2.80
57	B₂	1226	1206	4.54
58	B₂	1071	1053	3.62
59	B₂	1056	1039	1.58
60	B₂	1035	1018	0.02
61	B₂	872	858	2.75
62	B₂	469	462	0.08
63	B₂	237	233	0.00

Unscaled Zero Point Vibrational Energy (zpe) 46802.7 cm^-1
Scaled (by 0.9835) Zero Point Vibrational Energy (zpe) 46030.5 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 PBEPBEultrafine/6-31G*

A	B	C
0.39863	0.02393	0.02326

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

Geometric Data calculated at PBEPBEultrafine/6-31G*

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.495
C2	0.000	1.285	-0.345
C3	0.000	-1.285	-0.345
C4	0.000	2.570	0.495
C5	0.000	-2.570	0.495
C6	0.000	3.847	-0.353
C7	0.000	-3.847	-0.353
H8	-0.885	0.000	1.164
H9	0.885	0.000	1.164
H10	-0.884	1.286	-1.014
H11	0.884	1.286	-1.014
H12	0.884	-1.286	-1.014
H13	-0.884	-1.286	-1.014
H14	0.884	2.568	1.163
H15	-0.884	2.568	1.163
H16	-0.884	-2.568	1.163
H17	0.884	-2.568	1.163
H18	0.000	4.754	0.277
H19	0.890	3.893	-1.005
H20	-0.890	3.893	-1.005
H21	0.000	-4.754	0.277
H22	-0.890	-3.893	-1.005
H23	0.890	-3.893	-1.005

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		1.5352	1.5352	2.5703	2.5703	3.9398	3.9398	1.1087	1.1087	2.1708	2.1708	2.1708	2.1708	2.7972	2.7972	2.7972	2.7972	4.7587	4.2662	4.2662	4.7587	4.2662	4.2662
C2	1.5352		2.5702	1.5354	3.9459	2.5624	5.1326	2.1700	2.1700	1.1088	1.1088	2.8002	2.8002	2.1682	2.1682	4.2313	4.2313	3.5240	2.8339	2.8339	6.0708	5.2956	5.2956
C3	1.5352	2.5702		3.9459	1.5354	5.1326	2.5624	2.1700	2.1700	2.8002	2.8002	1.1088	1.1088	4.2313	4.2313	2.1682	2.1682	6.0708	5.2956	5.2956	3.5240	2.8339	2.8339
C4	2.5703	1.5354	3.9459		5.1406	1.5330	6.4736	2.7992	2.7992	2.1697	2.1697	4.2346	4.2346	1.1076	1.1076	5.2568	5.2568	2.1943	2.1896	2.1896	7.3273	6.6948	6.6948
C5	2.5703	3.9459	1.5354	5.1406		6.4736	1.5330	2.7992	2.7992	4.2346	4.2346	2.1697	2.1697	5.2568	5.2568	1.1076	1.1076	7.3273	6.6948	6.6948	2.1943	2.1896	2.1896
C6	3.9398	2.5624	5.1326	1.5330	6.4736		7.6950	4.2290	4.2290	2.7890	2.7890	5.2511	5.2511	2.1712	2.1712	6.6515	6.6515	1.1037	1.1048	1.1048	8.6243	7.8190	7.8190
C7	3.9398	5.1326	2.5624	6.4736	1.5330	7.6950		4.2290	4.2290	5.2511	5.2511	2.7890	2.7890	6.6515	6.6515	2.1712	2.1712	8.6243	7.8190	7.8190	1.1037	1.1048	1.1048
H8	1.1087	2.1700	2.1700	2.7992	2.7992	4.2290	4.2290		1.7690	2.5287	3.0860	3.0860	2.5287	3.1184	2.5684	2.5684	3.1184	4.9159	4.7970	4.4565	4.9159	4.4565	4.7970
H9	1.1087	2.1700	2.1700	2.7992	2.7992	4.2290	4.2290	1.7690		3.0860	2.5287	2.5287	3.0860	2.5684	3.1184	3.1184	2.5684	4.9159	4.4565	4.7970	4.9159	4.7970	4.4565
H10	2.1708	1.1088	2.8002	2.1697	4.2346	2.7890	5.2511	2.5287	3.0860		1.7689	3.1220	2.5726	3.0834	2.5259	4.4266	4.7668	3.8041	3.1537	2.6069	6.2394	5.1795	5.4751
H11	2.1708	1.1088	2.8002	2.1697	4.2346	2.7890	5.2511	3.0860	2.5287	1.7689		2.5726	3.1220	2.5259	3.0834	4.7668	4.4266	3.8041	2.6069	3.1537	6.2394	5.4751	5.1795
H12	2.1708	2.8002	1.1088	4.2346	2.1697	5.2511	2.7890	3.0860	2.5287	3.1220	2.5726		1.7689	4.4266	4.7668	3.0834	2.5259	6.2394	5.1795	5.4751	3.8041	3.1537	2.6069
H13	2.1708	2.8002	1.1088	4.2346	2.1697	5.2511	2.7890	2.5287	3.0860	2.5726	3.1220	1.7689		4.7668	4.4266	2.5259	3.0834	6.2394	5.4751	5.1795	3.8041	2.6069	3.1537
H14	2.7972	2.1682	4.2313	1.1076	5.2568	2.1712	6.6515	3.1184	2.5684	3.0834	2.5259	4.4266	4.7668		1.7679	5.4326	5.1369	2.5182	2.5407	3.0989	7.4283	7.0428	6.8156
H15	2.7972	2.1682	4.2313	1.1076	5.2568	2.1712	6.6515	2.5684	3.1184	2.5259	3.0834	4.7668	4.4266	1.7679		5.1369	5.4326	2.5182	3.0989	2.5407	7.4283	6.8156	7.0428
H16	2.7972	4.2313	2.1682	5.2568	1.1076	6.6515	2.1712	2.5684	3.1184	4.4266	4.7668	3.0834	2.5259	5.4326	5.1369		1.7679	7.4283	7.0428	6.8156	2.5182	2.5407	3.0989
H17	2.7972	4.2313	2.1682	5.2568	1.1076	6.6515	2.1712	3.1184	2.5684	4.7668	4.4266	2.5259	3.0834	5.1369	5.4326	1.7679		7.4283	6.8156	7.0428	2.5182	3.0989	2.5407
H18	4.7587	3.5240	6.0708	2.1943	7.3273	1.1037	8.6243	4.9159	4.9159	3.8041	3.8041	6.2394	6.2394	2.5182	2.5182	7.4283	7.4283		1.7827	1.7827	9.5075	8.7867	8.7867
H19	4.2662	2.8339	5.2956	2.1896	6.6948	1.1048	7.8190	4.7970	4.4565	3.1537	2.6069	5.1795	5.4751	2.5407	3.0989	7.0428	6.8156	1.7827		1.7808	8.7867	7.9874	7.7863
H20	4.2662	2.8339	5.2956	2.1896	6.6948	1.1048	7.8190	4.4565	4.7970	2.6069	3.1537	5.4751	5.1795	3.0989	2.5407	6.8156	7.0428	1.7827	1.7808		8.7867	7.7863	7.9874
H21	4.7587	6.0708	3.5240	7.3273	2.1943	8.6243	1.1037	4.9159	4.9159	6.2394	6.2394	3.8041	3.8041	7.4283	7.4283	2.5182	2.5182	9.5075	8.7867	8.7867		1.7827	1.7827
H22	4.2662	5.2956	2.8339	6.6948	2.1896	7.8190	1.1048	4.4565	4.7970	5.1795	5.4751	3.1537	2.6069	7.0428	6.8156	2.5407	3.0989	8.7867	7.9874	7.7863	1.7827		1.7808
H23	4.2662	5.2956	2.8339	6.6948	2.1896	7.8190	1.1048	4.7970	4.4565	5.4751	5.1795	2.6069	3.1537	6.8156	7.0428	3.0989	2.5407	8.7867	7.7863	7.9874	1.7827	1.7808

picture of heptane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	113.664	C1	C2	H10	109.319
C1	C2	H11	109.319	C1	C3	C5	113.664
C1	C3	H12	109.319	C1	C3	H13	109.319
C2	C1	C3	113.668	C2	C1	H8	109.261
C2	C1	H9	109.261	C2	C4	C6	113.247
C2	C4	H14	109.165	C2	C4	H15	109.165
C3	C1	H8	109.261	C3	C1	H9	109.261
C3	C5	C7	113.247	C3	C5	H16	109.165
C3	C5	H17	109.165	C4	C2	H10	109.212
C4	C2	H11	109.212	C4	C6	H18	111.616
C4	C6	H19	111.170	C4	C6	H20	111.170
C5	C3	H12	109.212	C5	C3	H13	109.212
C5	C7	H21	111.616	C5	C7	H22	111.170
C5	C7	H23	111.170	C6	C4	H14	109.557
C6	C4	H15	109.557	C7	C5	H16	109.557
C7	C5	H17	109.557	H8	C1	H9	105.832
H10	C2	H11	105.817	H12	C3	H13	105.817
H14	C4	H15	105.884	H16	C5	H17	105.884
H18	C6	H19	107.646	H18	C6	H20	107.646
H19	C6	H20	107.392	H21	C7	H22	107.646
H21	C7	H23	107.646	H22	C7	H23	107.392

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.281
2	C	-0.274
3	C	-0.274
4	C	-0.279
5	C	-0.279
6	C	-0.482
7	C	-0.482
8	H	0.141
9	H	0.141
10	H	0.140
11	H	0.140
12	H	0.140
13	H	0.140
14	H	0.145
15	H	0.145
16	H	0.145
17	H	0.145
18	H	0.155
19	H	0.155
20	H	0.155
21	H	0.155
22	H	0.155
23	H	0.155

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	0.052	0.052
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.160	0.000	0.000
y	0.000	-48.849	0.000
z	0.000	0.000	-48.280

Traceless
	x	y	z
x	1.404	0.000	0.000
y	0.000	-1.129	0.000
z	0.000	0.000	-0.275

Polar
3z²-r²	-0.551
x²-y²	1.689
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	10.167	0.000	0.000
y	0.000	14.442	0.000
z	0.000	0.000	10.505

<r²> (average value of r²) Å²

<r²>	480.353
(<r²>)^1/2	21.917

All results from a given calculation for C₇H₁₆ (heptane)

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

States and conformations

All results from a given calculation for C₇H₁₆ (heptane)