CCCBDB calculation results Page

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

Energy calculated at B97D3/aug-cc-pVTZ

	hartrees
Energy at 0K	-276.321799
Energy at 298.15K	-276.338843
HF Energy	-276.321799
Nuclear repulsion energy	306.940932

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/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3039	2993	56.85
2	A₁	2971	2925	59.72
3	A₁	2963	2918	146.37
4	A₁	2951	2906	4.59
5	A₁	2945	2900	0.46
6	A₁	1486	1463	8.66
7	A₁	1473	1450	0.69
8	A₁	1459	1437	0.07
9	A₁	1455	1432	0.00
10	A₁	1383	1362	1.77
11	A₁	1368	1347	0.89
12	A₁	1297	1277	0.09
13	A₁	1134	1116	0.64
14	A₁	1045	1029	0.59
15	A₁	976	961	0.00
16	A₁	900	886	0.93
17	A₁	412	406	0.03
18	A₁	298	293	0.00
19	A₁	92	91	0.00
20	A₂	3034	2987	0.00
21	A₂	2994	2948	0.00
22	A₂	2969	2923	0.00
23	A₂	1470	1447	0.00
24	A₂	1314	1294	0.00
25	A₂	1305	1285	0.00
26	A₂	1220	1201	0.00
27	A₂	1015	1000	0.00
28	A₂	836	823	0.00
29	A₂	724	713	0.00
30	A₂	232	228	0.00
31	A₂	138	136	0.00
32	A₂	69	68	0.00
33	B₁	3034	2988	150.43
34	B₁	3006	2960	107.32
35	B₁	2981	2935	0.34
36	B₁	2963	2917	0.06
37	B₁	1470	1447	12.71
38	B₁	1319	1299	0.81
39	B₁	1272	1252	0.22
40	B₁	1182	1164	0.02
41	B₁	927	913	0.48
42	B₁	762	750	1.04
43	B₁	717	706	4.79
44	B₁	235	231	0.00
45	B₁	140	138	0.00
46	B₁	60	59	0.01
47	B₂	3039	2993	39.97
48	B₂	2970	2925	60.38
49	B₂	2959	2914	0.18
50	B₂	2944	2899	0.01
51	B₂	1480	1458	0.80
52	B₂	1465	1443	1.03
53	B₂	1454	1432	0.18
54	B₂	1384	1363	0.53
55	B₂	1366	1346	0.72
56	B₂	1344	1323	2.31
57	B₂	1240	1221	3.29
58	B₂	1068	1052	2.44
59	B₂	1045	1029	0.08
60	B₂	1017	1002	0.34
61	B₂	863	850	1.86
62	B₂	476	469	0.11
63	B₂	240	236	0.00

Unscaled Zero Point Vibrational Energy (zpe) 46695.5 cm^-1
Scaled (by 0.9847) Zero Point Vibrational Energy (zpe) 45981.0 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/aug-cc-pVTZ

A	B	C
0.40229	0.02411	0.02343

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

Geometric Data calculated at B97D3/aug-cc-pVTZ

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.496
C2	0.000	1.280	-0.342
C3	0.000	-1.280	-0.342
C4	0.000	2.562	0.495
C5	0.000	-2.562	0.495
C6	0.000	3.834	-0.355
C7	0.000	-3.834	-0.355
H8	-0.878	0.000	1.158
H9	0.878	0.000	1.158
H10	-0.878	1.280	-1.004
H11	0.878	1.280	-1.004
H12	0.878	-1.280	-1.004
H13	-0.878	-1.280	-1.004
H14	0.877	2.560	1.156
H15	-0.877	2.560	1.156
H16	-0.877	-2.560	1.156
H17	0.877	-2.560	1.156
H18	0.000	4.735	0.268
H19	0.884	3.875	-1.002
H20	-0.884	3.875	-1.002
H21	0.000	-4.735	0.268
H22	-0.884	-3.875	-1.002
H23	0.884	-3.875	-1.002

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		1.5301	1.5301	2.5619	2.5619	3.9274	3.9274	1.0993	1.0993	2.1590	2.1590	2.1590	2.1590	2.7852	2.7852	2.7852	2.7852	4.7405	4.2475	4.2475	4.7405	4.2475	4.2475
C2	1.5301		2.5601	1.5309	3.9321	2.5541	5.1142	2.1585	2.1585	1.0994	1.0994	2.7866	2.7866	2.1566	2.1566	4.2140	4.2140	3.5085	2.8197	2.8197	6.0460	5.2718	5.2718
C3	1.5301	2.5601		3.9321	1.5309	5.1142	2.5541	2.1585	2.1585	2.7866	2.7866	1.0994	1.0994	4.2140	4.2140	2.1566	2.1566	6.0460	5.2718	5.2718	3.5085	2.8197	2.8197
C4	2.5619	1.5309	3.9321		5.1239	1.5296	6.4522	2.7882	2.7882	2.1585	2.1585	4.2168	4.2168	1.0985	1.0985	5.2383	5.2383	2.1849	2.1783	2.1783	7.3005	6.6676	6.6676
C5	2.5619	3.9321	1.5309	5.1239		6.4522	1.5296	2.7882	2.7882	4.2168	4.2168	2.1585	2.1585	5.2383	5.2383	1.0985	1.0985	7.3005	6.6676	6.6676	2.1849	2.1783	2.1783
C6	3.9274	2.5541	5.1142	1.5296	6.4522		7.6683	4.2141	4.2141	2.7774	2.7774	5.2299	5.2299	2.1620	2.1620	6.6283	6.6283	1.0952	1.0963	1.0963	8.5918	7.7868	7.7868
C7	3.9274	5.1142	2.5541	6.4522	1.5296	7.6683		4.2141	4.2141	5.2299	5.2299	2.7774	2.7774	6.6283	6.6283	2.1620	2.1620	8.5918	7.7868	7.7868	1.0952	1.0963	1.0963
H8	1.0993	2.1585	2.1585	2.7882	2.7882	4.2141	4.2141		1.7556	2.5128	3.0653	3.0653	2.5128	3.1038	2.5599	2.5599	3.1038	4.8972	4.7733	4.4363	4.8972	4.4363	4.7733
H9	1.0993	2.1585	2.1585	2.7882	2.7882	4.2141	4.2141	1.7556		3.0653	2.5128	2.5128	3.0653	2.5599	3.1038	3.1038	2.5599	4.8972	4.4363	4.7733	4.8972	4.7733	4.4363
H10	2.1590	1.0994	2.7866	2.1585	4.2168	2.7774	5.2299	2.5128	3.0653		1.7554	3.1048	2.5610	3.0630	2.5103	4.4060	4.7427	3.7847	3.1362	2.5947	6.2110	5.1556	5.4483
H11	2.1590	1.0994	2.7866	2.1585	4.2168	2.7774	5.2299	3.0653	2.5128	1.7554		2.5610	3.1048	2.5103	3.0630	4.7427	4.4060	3.7847	2.5947	3.1362	6.2110	5.4483	5.1556
H12	2.1590	2.7866	1.0994	4.2168	2.1585	5.2299	2.7774	3.0653	2.5128	3.1048	2.5610		1.7554	4.4060	4.7427	3.0630	2.5103	6.2110	5.1556	5.4483	3.7847	3.1362	2.5947
H13	2.1590	2.7866	1.0994	4.2168	2.1585	5.2299	2.7774	2.5128	3.0653	2.5610	3.1048	1.7554		4.7427	4.4060	2.5103	3.0630	6.2110	5.4483	5.1556	3.7847	2.5947	3.1362
H14	2.7852	2.1566	4.2140	1.0985	5.2383	2.1620	6.6283	3.1038	2.5599	3.0630	2.5103	4.4060	4.7427		1.7548	5.4121	5.1197	2.5077	2.5266	3.0799	7.4009	7.0118	6.7870
H15	2.7852	2.1566	4.2140	1.0985	5.2383	2.1620	6.6283	2.5599	3.1038	2.5103	3.0630	4.7427	4.4060	1.7548		5.1197	5.4121	2.5077	3.0799	2.5266	7.4009	6.7870	7.0118
H16	2.7852	4.2140	2.1566	5.2383	1.0985	6.6283	2.1620	2.5599	3.1038	4.4060	4.7427	3.0630	2.5103	5.4121	5.1197		1.7548	7.4009	7.0118	6.7870	2.5077	2.5266	3.0799
H17	2.7852	4.2140	2.1566	5.2383	1.0985	6.6283	2.1620	3.1038	2.5599	4.7427	4.4060	2.5103	3.0630	5.1197	5.4121	1.7548		7.4009	6.7870	7.0118	2.5077	3.0799	2.5266
H18	4.7405	3.5085	6.0460	2.1849	7.3005	1.0952	8.5918	4.8972	4.8972	3.7847	3.7847	6.2110	6.2110	2.5077	2.5077	7.4009	7.4009		1.7702	1.7702	9.4701	8.7481	8.7481
H19	4.2475	2.8197	5.2718	2.1783	6.6676	1.0963	7.7868	4.7733	4.4363	3.1362	2.5947	5.1556	5.4483	2.5266	3.0799	7.0118	6.7870	1.7702		1.7679	8.7481	7.9494	7.7503
H20	4.2475	2.8197	5.2718	2.1783	6.6676	1.0963	7.7868	4.4363	4.7733	2.5947	3.1362	5.4483	5.1556	3.0799	2.5266	6.7870	7.0118	1.7702	1.7679		8.7481	7.7503	7.9494
H21	4.7405	6.0460	3.5085	7.3005	2.1849	8.5918	1.0952	4.8972	4.8972	6.2110	6.2110	3.7847	3.7847	7.4009	7.4009	2.5077	2.5077	9.4701	8.7481	8.7481		1.7702	1.7702
H22	4.2475	5.2718	2.8197	6.6676	2.1783	7.7868	1.0963	4.4363	4.7733	5.1556	5.4483	3.1362	2.5947	7.0118	6.7870	2.5266	3.0799	8.7481	7.9494	7.7503	1.7702		1.7679
H23	4.2475	5.2718	2.8197	6.6676	2.1783	7.7868	1.0963	4.7733	4.4363	5.4483	5.1556	2.5947	3.1362	6.7870	7.0118	3.0799	2.5266	8.7481	7.7503	7.9494	1.7702	1.7679

picture of heptane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	113.639	C1	C2	H10	109.284
C1	C2	H11	109.284	C1	C3	C5	113.639
C1	C3	H12	109.284	C1	C3	H13	109.284
C2	C1	C3	113.556	C2	C1	H8	109.257
C2	C1	H9	109.257	C2	C4	C6	113.138
C2	C4	H14	109.107	C2	C4	H15	109.107
C3	C1	H8	109.257	C3	C1	H9	109.257
C3	C5	C7	113.138	C3	C5	H16	109.107
C3	C5	H17	109.107	C4	C2	H10	109.200
C4	C2	H11	109.200	C4	C6	H18	111.621
C4	C6	H19	111.028	C4	C6	H20	111.028
C5	C3	H12	109.200	C5	C3	H13	109.200
C5	C7	H21	111.621	C5	C7	H22	111.028
C5	C7	H23	111.028	C6	C4	H14	109.609
C6	C4	H15	109.609	C7	C5	H16	109.609
C7	C5	H17	109.609	H8	C1	H9	105.981
H10	C2	H11	105.947	H12	C3	H13	105.947
H14	C4	H15	106.020	H16	C5	H17	106.020
H18	C6	H19	107.754	H18	C6	H20	107.754
H19	C6	H20	107.472	H21	C7	H22	107.754
H21	C7	H23	107.754	H22	C7	H23	107.472

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.110
2	C	0.012
3	C	0.012
4	C	-0.157
5	C	-0.157
6	C	-0.636
7	C	-0.636
8	H	0.111
9	H	0.111
10	H	0.104
11	H	0.104
12	H	0.104
13	H	0.104
14	H	0.076
15	H	0.076
16	H	0.076
17	H	0.076
18	H	0.092
19	H	0.137
20	H	0.137
21	H	0.092
22	H	0.137
23	H	0.137

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	0.095	0.095
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.895	0.000	0.000
y	0.000	-50.465	0.000
z	0.000	0.000	-49.645

Traceless
	x	y	z
x	2.160	0.000	0.000
y	0.000	-1.695	0.000
z	0.000	0.000	-0.465

Polar
3z²-r²	-0.930
x²-y²	2.570
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	11.862	0.000	0.000
y	0.000	17.338	0.000
z	0.000	0.000	12.873

<r²> (average value of r²) Å²

<r²>	477.694
(<r²>)^1/2	21.856

All results from a given calculation for C₇H₁₆ (heptane)

using model chemistry: B97D3/aug-cc-pVTZ

States and conformations

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All results from a given calculation for C7H16 (heptane)

using model chemistry: B97D3/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₇H₁₆ (heptane)