CCCBDB calculation results Page

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

Energy calculated at B97D3/6-31G*

	hartrees
Energy at 0K	-276.216884
Energy at 298.15K	-276.233941
HF Energy	-276.216884
Nuclear repulsion energy

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 B97D3/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3058	2998	62.76
2	A₁	2983	2925	48.04
3	A₁	2974	2915	159.73
4	A₁	2961	2903	5.46
5	A₁	2955	2897	0.32
6	A₁	1517	1487	3.73
7	A₁	1505	1476	0.59
8	A₁	1490	1461	0.05
9	A₁	1486	1457	0.01
10	A₁	1411	1383	1.64
11	A₁	1392	1364	0.41
12	A₁	1310	1284	0.04
13	A₁	1144	1121	0.81
14	A₁	1056	1035	0.54
15	A₁	987	968	0.01
16	A₁	909	891	1.23
17	A₁	414	406	0.06
18	A₁	299	293	0.00
19	A₁	94	92	0.01
20	A₂	3054	2994	0.00
21	A₂	3010	2951	0.00
22	A₂	2985	2926	0.00
23	A₂	1502	1472	0.00
24	A₂	1330	1304	0.00
25	A₂	1319	1293	0.00
26	A₂	1234	1210	0.00
27	A₂	1025	1004	0.00
28	A₂	845	828	0.00
29	A₂	733	719	0.00
30	A₂	241	236	0.00
31	A₂	143	140	0.00
32	A₂	72	70	0.00
33	B₁	3054	2995	159.69
34	B₁	3022	2963	127.05
35	B₁	2997	2938	0.53
36	B₁	2979	2921	0.05
37	B₁	1502	1472	11.16
38	B₁	1335	1309	0.73
39	B₁	1287	1262	0.12
40	B₁	1196	1173	0.08
41	B₁	937	918	0.81
42	B₁	770	755	1.43
43	B₁	727	713	5.30
44	B₁	244	239	0.00
45	B₁	144	141	0.00
46	B₁	62	61	0.00
47	B₂	3058	2998	40.92
48	B₂	2983	2924	61.15
49	B₂	2969	2911	0.08
50	B₂	2955	2897	0.02
51	B₂	1512	1482	0.64
52	B₂	1497	1467	0.68
53	B₂	1486	1457	0.31
54	B₂	1412	1384	0.16
55	B₂	1395	1368	0.63
56	B₂	1361	1334	3.56
57	B₂	1250	1225	7.69
58	B₂	1079	1058	3.40
59	B₂	1054	1034	0.22
60	B₂	1029	1009	0.08
61	B₂	873	856	2.07
62	B₂	478	468	0.10
63	B₂	241	237	0.00

Unscaled Zero Point Vibrational Energy (zpe) 47161.4 cm^-1
Scaled (by 0.9804) Zero Point Vibrational Energy (zpe) 46237.1 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 B97D3/6-31G*

A	B	C
0.39893	0.02398	0.02330

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

Geometric Data calculated at B97D3/6-31G*

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.498
C2	0.000	1.284	-0.345
C3	0.000	-1.284	-0.345
C4	0.000	2.569	0.497
C5	0.000	-2.569	0.497
C6	0.000	3.844	-0.355
C7	0.000	-3.844	-0.355
H8	-0.882	0.000	1.162
H9	0.882	0.000	1.162
H10	-0.882	1.284	-1.010
H11	0.882	1.284	-1.010
H12	0.882	-1.284	-1.010
H13	-0.882	-1.284	-1.010
H14	0.882	2.567	1.160
H15	-0.882	2.567	1.160
H16	-0.882	-2.567	1.160
H17	0.882	-2.567	1.160
H18	0.000	4.749	0.271
H19	0.888	3.886	-1.005
H20	-0.888	3.886	-1.005
H21	0.000	-4.749	0.271
H22	-0.888	-3.886	-1.005
H23	0.888	-3.886	-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		1.5353	1.5353	2.5685	2.5685	3.9378	3.9378	1.1043	1.1043	2.1675	2.1675	2.1675	2.1675	2.7935	2.7935	2.7935	2.7935	4.7543	4.2596	4.2596	4.7543	4.2596	4.2596
C2	1.5353		2.5672	1.5359	3.9429	2.5608	5.1280	2.1671	2.1671	1.1044	1.1044	2.7951	2.7951	2.1653	2.1653	4.2268	4.2268	3.5197	2.8275	2.8275	6.0639	5.2863	5.2863
C3	1.5353	2.5672		3.9429	1.5359	5.1280	2.5608	2.1671	2.1671	2.7951	2.7951	1.1044	1.1044	4.2268	4.2268	2.1653	2.1653	6.0639	5.2863	5.2863	3.5197	2.8275	2.8275
C4	2.5685	1.5359	3.9429		5.1371	1.5340	6.4692	2.7961	2.7961	2.1671	2.1671	4.2295	4.2295	1.1035	1.1035	5.2523	5.2523	2.1920	2.1858	2.1858	7.3209	6.6857	6.6857
C5	2.5685	3.9429	1.5359	5.1371		6.4692	1.5340	2.7961	2.7961	4.2295	4.2295	2.1671	2.1671	5.2523	5.2523	1.1035	1.1035	7.3209	6.6857	6.6857	2.1920	2.1858	2.1858
C6	3.9378	2.5608	5.1280	1.5340	6.4692		7.6889	4.2260	4.2260	2.7859	2.7859	5.2448	5.2448	2.1695	2.1695	6.6464	6.6464	1.1002	1.1012	1.1012	8.6161	7.8079	7.8079
C7	3.9378	5.1280	2.5608	6.4692	1.5340	7.6889		4.2260	4.2260	5.2448	5.2448	2.7859	2.7859	6.6464	6.6464	2.1695	2.1695	8.6161	7.8079	7.8079	1.1002	1.1012	1.1012
H8	1.1043	2.1671	2.1671	2.7961	2.7961	4.2260	4.2260		1.7636	2.5232	3.0784	3.0784	2.5232	3.1139	2.5665	2.5665	3.1139	4.9116	4.7882	4.4491	4.9116	4.4491	4.7882
H9	1.1043	2.1671	2.1671	2.7961	2.7961	4.2260	4.2260	1.7636		3.0784	2.5232	2.5232	3.0784	2.5665	3.1139	3.1139	2.5665	4.9116	4.4491	4.7882	4.9116	4.7882	4.4491
H10	2.1675	1.1044	2.7951	2.1671	4.2295	2.7859	5.2448	2.5232	3.0784		1.7635	3.1153	2.5682	3.0762	2.5207	4.4200	4.7588	3.7979	3.1464	2.6015	6.2302	5.1697	5.4642
H11	2.1675	1.1044	2.7951	2.1671	4.2295	2.7859	5.2448	3.0784	2.5232	1.7635		2.5682	3.1153	2.5207	3.0762	4.7588	4.4200	3.7979	2.6015	3.1464	6.2302	5.4642	5.1697
H12	2.1675	2.7951	1.1044	4.2295	2.1671	5.2448	2.7859	3.0784	2.5232	3.1153	2.5682		1.7635	4.4200	4.7588	3.0762	2.5207	6.2302	5.1697	5.4642	3.7979	3.1464	2.6015
H13	2.1675	2.7951	1.1044	4.2295	2.1671	5.2448	2.7859	2.5232	3.0784	2.5682	3.1153	1.7635		4.7588	4.4200	2.5207	3.0762	6.2302	5.4642	5.1697	3.7979	2.6015	3.1464
H14	2.7935	2.1653	4.2268	1.1035	5.2523	2.1695	6.6464	3.1139	2.5665	3.0762	2.5207	4.4200	4.7588		1.7630	5.4274	5.1331	2.5160	2.5355	3.0919	7.4218	7.0321	6.8058
H15	2.7935	2.1653	4.2268	1.1035	5.2523	2.1695	6.6464	2.5665	3.1139	2.5207	3.0762	4.7588	4.4200	1.7630		5.1331	5.4274	2.5160	3.0919	2.5355	7.4218	6.8058	7.0321
H16	2.7935	4.2268	2.1653	5.2523	1.1035	6.6464	2.1695	2.5665	3.1139	4.4200	4.7588	3.0762	2.5207	5.4274	5.1331		1.7630	7.4218	7.0321	6.8058	2.5160	2.5355	3.0919
H17	2.7935	4.2268	2.1653	5.2523	1.1035	6.6464	2.1695	3.1139	2.5665	4.7588	4.4200	2.5207	3.0762	5.1331	5.4274	1.7630		7.4218	6.8058	7.0321	2.5160	3.0919	2.5355
H18	4.7543	3.5197	6.0639	2.1920	7.3209	1.1002	8.6161	4.9116	4.9116	3.7979	3.7979	6.2302	6.2302	2.5160	2.5160	7.4218	7.4218		1.7785	1.7785	9.4978	8.7734	8.7734
H19	4.2596	2.8275	5.2863	2.1858	6.6857	1.1012	7.8079	4.7882	4.4491	3.1464	2.6015	5.1697	5.4642	2.5355	3.0919	7.0321	6.8058	1.7785		1.7758	8.7734	7.9715	7.7712
H20	4.2596	2.8275	5.2863	2.1858	6.6857	1.1012	7.8079	4.4491	4.7882	2.6015	3.1464	5.4642	5.1697	3.0919	2.5355	6.8058	7.0321	1.7785	1.7758		8.7734	7.7712	7.9715
H21	4.7543	6.0639	3.5197	7.3209	2.1920	8.6161	1.1002	4.9116	4.9116	6.2302	6.2302	3.7979	3.7979	7.4218	7.4218	2.5160	2.5160	9.4978	8.7734	8.7734		1.7785	1.7785
H22	4.2596	5.2863	2.8275	6.6857	2.1858	7.8079	1.1012	4.4491	4.7882	5.1697	5.4642	3.1464	2.6015	7.0321	6.8058	2.5355	3.0919	8.7734	7.9715	7.7712	1.7785		1.7758
H23	4.2596	5.2863	2.8275	6.6857	2.1858	7.8079	1.1012	4.7882	4.4491	5.4642	5.1697	2.6015	3.1464	6.8058	7.0321	3.0919	2.5355	8.7734	7.7712	7.9715	1.7785	1.7758

picture of heptane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	114.395	C1	C2	H10	109.067
C1	C2	H11	109.067	C1	C3	C5	114.395
C1	C3	H12	109.067	C1	C3	H13	109.067
C2	C1	C3	114.386	C2	C1	H8	109.017
C2	C1	H9	109.017	C2	C4	C6	113.865
C2	C4	H14	108.864	C2	C4	H15	108.864
C3	C1	H8	109.017	C3	C1	H9	109.017
C3	C5	C7	113.865	C3	C5	H16	108.864
C3	C5	H17	108.864	C4	C2	H10	108.970
C4	C2	H11	108.970	C4	C6	H18	112.142
C4	C6	H19	111.105	C4	C6	H20	111.105
C5	C3	H12	108.970	C5	C3	H13	108.970
C5	C7	H21	112.142	C5	C7	H22	111.105
C5	C7	H23	111.105	C6	C4	H14	109.479
C6	C4	H15	109.479	C7	C5	H16	109.479
C7	C5	H17	109.479	H8	C1	H9	106.056
H10	C2	H11	106.041	H12	C3	H13	106.041
H14	C4	H15	105.988	H16	C5	H17	105.988
H18	C6	H19	107.464	H18	C6	H20	107.464
H19	C6	H20	107.333	H21	C7	H22	107.464
H21	C7	H23	107.464	H22	C7	H23	107.333

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.262
2	C	-0.256
3	C	-0.256
4	C	-0.258
5	C	-0.258
6	C	-0.454
7	C	-0.454
8	H	0.131
9	H	0.131
10	H	0.131
11	H	0.131
12	H	0.131
13	H	0.131
14	H	0.135
15	H	0.135
16	H	0.135
17	H	0.135
18	H	0.145
19	H	0.145
20	H	0.145
21	H	0.145
22	H	0.145
23	H	0.145

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	0.053	0.053
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.038	0.000	0.000
y	0.000	-49.013	0.000
z	0.000	0.000	-48.233

Traceless
	x	y	z
x	1.585	0.000	0.000
y	0.000	-1.377	0.000
z	0.000	0.000	-0.208

Polar
3z²-r²	-0.415
x²-y²	1.975
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	10.160	0.000	0.000
y	0.000	14.299	0.000
z	0.000	0.000	10.476

<r²> (average value of r²) Å²

<r²>	479.437
(<r²>)^1/2	21.896

All results from a given calculation for C₇H₁₆ (heptane)

using model chemistry: B97D3/6-31G*

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: B97D3/6-31G*

States and conformations

All results from a given calculation for C₇H₁₆ (heptane)