CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/STO-3G

	hartrees
Energy at 0K	-273.099615
Energy at 298.15K	-273.116521
Nuclear repulsion energy	304.889871

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 mPW1PW91/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3530	3103	2.49
2	A₁	3392	2982	20.89
3	A₁	3386	2976	0.32
4	A₁	3378	2969	0.04
5	A₁	3357	2950	1.40
6	A₁	1715	1508	5.77
7	A₁	1708	1501	0.08
8	A₁	1689	1484	0.05
9	A₁	1681	1478	0.04
10	A₁	1595	1402	0.78
11	A₁	1562	1373	0.04
12	A₁	1450	1274	0.17
13	A₁	1264	1111	1.66
14	A₁	1179	1036	0.08
15	A₁	1114	979	0.21
16	A₁	1013	890	2.47
17	A₁	434	382	0.22
18	A₁	316	278	0.02
19	A₁	103	91	0.06
20	A₂	3533	3105	0.00
21	A₂	3502	3078	0.00
22	A₂	3487	3064	0.00
23	A₂	1702	1496	0.00
24	A₂	1453	1277	0.00
25	A₂	1447	1272	0.00
26	A₂	1370	1204	0.00
27	A₂	1131	994	0.00
28	A₂	929	816	0.00
29	A₂	798	701	0.00
30	A₂	237	208	0.00
31	A₂	140	123	0.00
32	A₂	81	71	0.00
33	B₁	3533	3105	6.41
34	B₁	3508	3083	12.28
35	B₁	3494	3071	0.39
36	B₁	3482	3060	0.02
37	B₁	1702	1496	7.70
38	B₁	1457	1281	0.10
39	B₁	1419	1247	0.05
40	B₁	1330	1169	0.41
41	B₁	1033	908	1.43
42	B₁	844	742	2.67
43	B₁	784	689	13.34
44	B₁	237	208	0.00
45	B₁	148	130	0.00
46	B₁	65	57	0.00
47	B₂	3530	3103	0.99
48	B₂	3390	2980	0.00
49	B₂	3382	2972	0.00
50	B₂	3356	2950	3.98
51	B₂	1714	1506	0.40
52	B₂	1699	1493	0.25
53	B₂	1682	1479	0.55
54	B₂	1594	1401	0.12
55	B₂	1583	1391	0.32
56	B₂	1516	1332	2.89
57	B₂	1379	1212	9.94
58	B₂	1202	1056	3.21
59	B₂	1175	1033	0.17
60	B₂	1155	1015	0.05
61	B₂	981	862	2.94
62	B₂	501	440	0.11
63	B₂	255	224	0.00

Unscaled Zero Point Vibrational Energy (zpe) 53400.7 cm^-1
Scaled (by 0.8789) Zero Point Vibrational Energy (zpe) 46933.9 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 mPW1PW91/STO-3G

A	B	C
0.39418	0.02383	0.02315

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

Geometric Data calculated at mPW1PW91/STO-3G

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.505
C2	0.000	1.287	-0.358
C3	0.000	-1.287	-0.358
C4	0.000	2.575	0.504
C5	0.000	-2.575	0.504
C6	0.000	3.859	-0.355
C7	0.000	-3.859	-0.355
H8	-0.886	0.000	1.158
H9	0.886	0.000	1.158
H10	-0.886	1.288	-1.012
H11	0.886	1.288	-1.012
H12	0.886	-1.288	-1.012
H13	-0.886	-1.288	-1.012
H14	0.886	2.573	1.158
H15	-0.886	2.573	1.158
H16	-0.886	-2.573	1.158
H17	0.886	-2.573	1.158
H18	0.000	4.753	0.282
H19	0.889	3.895	-0.998
H20	-0.889	3.895	-0.998
H21	0.000	-4.753	0.282
H22	-0.889	-3.895	-0.998
H23	0.889	-3.895	-0.998

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		1.5495	1.5495	2.5752	2.5752	3.9537	3.9537	1.1009	1.1009	2.1777	2.1777	2.1777	2.1777	2.7989	2.7989	2.7989	2.7989	4.7582	4.2688	4.2688	4.7582	4.2688	4.2688
C2	1.5495		2.5748	1.5498	3.9577	2.5717	5.1465	2.1773	2.1773	1.1008	1.1008	2.8008	2.8008	2.1764	2.1764	4.2413	4.2413	3.5242	2.8288	2.8288	6.0742	5.2973	5.2973
C3	1.5495	2.5748		3.9577	1.5498	5.1465	2.5717	2.1773	2.1773	2.8008	2.8008	1.1008	1.1008	4.2413	4.2413	2.1764	2.1764	6.0742	5.2973	5.2973	3.5242	2.8288	2.8288
C4	2.5752	1.5498	3.9577		5.1504	1.5451	6.4915	2.8007	2.8007	2.1770	2.1770	4.2435	4.2435	1.1009	1.1009	5.2649	5.2649	2.1890	2.1888	2.1888	7.3315	6.7020	6.7020
C5	2.5752	3.9577	1.5498	5.1504		6.4915	1.5451	2.8007	2.8007	4.2435	4.2435	2.1770	2.1770	5.2649	5.2649	1.1009	1.1009	7.3315	6.7020	6.7020	2.1890	2.1888	2.1888
C6	3.9537	2.5717	5.1465	1.5451	6.4915		7.7182	4.2389	4.2389	2.7975	2.7975	5.2638	5.2638	2.1745	2.1745	6.6672	6.6672	1.0979	1.0976	1.0976	8.6356	7.8318	7.8318
C7	3.9537	5.1465	2.5717	6.4915	1.5451	7.7182		4.2389	4.2389	5.2638	5.2638	2.7975	2.7975	6.6672	6.6672	2.1745	2.1745	8.6356	7.8318	7.8318	1.0979	1.0976	1.0976
H8	1.1009	2.1773	2.1773	2.8007	2.8007	4.2389	4.2389		1.7713	2.5236	3.0831	3.0831	2.5236	3.1240	2.5734	2.5734	3.1240	4.9135	4.7932	4.4526	4.9135	4.4526	4.7932
H9	1.1009	2.1773	2.1773	2.8007	2.8007	4.2389	4.2389	1.7713		3.0831	2.5236	2.5236	3.0831	2.5734	3.1240	3.1240	2.5734	4.9135	4.4526	4.7932	4.9135	4.7932	4.4526
H10	2.1777	1.1008	2.8008	2.1770	4.2435	2.7975	5.2638	2.5236	3.0831		1.7712	3.1262	2.5760	3.0819	2.5221	4.4293	4.7703	3.8032	3.1540	2.6075	6.2411	5.1835	5.4788
H11	2.1777	1.1008	2.8008	2.1770	4.2435	2.7975	5.2638	3.0831	2.5236	1.7712		2.5760	3.1262	2.5221	3.0819	4.7703	4.4293	3.8032	2.6075	3.1540	6.2411	5.4788	5.1835
H12	2.1777	2.8008	1.1008	4.2435	2.1770	5.2638	2.7975	3.0831	2.5236	3.1262	2.5760		1.7712	4.4293	4.7703	3.0819	2.5221	6.2411	5.1835	5.4788	3.8032	3.1540	2.6075
H13	2.1777	2.8008	1.1008	4.2435	2.1770	5.2638	2.7975	2.5236	3.0831	2.5760	3.1262	1.7712		4.7703	4.4293	2.5221	3.0819	6.2411	5.4788	5.1835	3.8032	2.6075	3.1540
H14	2.7989	2.1764	4.2413	1.1009	5.2649	2.1745	6.6672	3.1240	2.5734	3.0819	2.5221	4.4293	4.7703		1.7711	5.4429	5.1467	2.5105	2.5296	3.0898	7.4315	7.0459	6.8188
H15	2.7989	2.1764	4.2413	1.1009	5.2649	2.1745	6.6672	2.5734	3.1240	2.5221	3.0819	4.7703	4.4293	1.7711		5.1467	5.4429	2.5105	3.0898	2.5296	7.4315	6.8188	7.0459
H16	2.7989	4.2413	2.1764	5.2649	1.1009	6.6672	2.1745	2.5734	3.1240	4.4293	4.7703	3.0819	2.5221	5.4429	5.1467		1.7711	7.4315	7.0459	6.8188	2.5105	2.5296	3.0898
H17	2.7989	4.2413	2.1764	5.2649	1.1009	6.6672	2.1745	3.1240	2.5734	4.7703	4.4293	2.5221	3.0819	5.1467	5.4429	1.7711		7.4315	6.8188	7.0459	2.5105	3.0898	2.5296
H18	4.7582	3.5242	6.0742	2.1890	7.3315	1.0979	8.6356	4.9135	4.9135	3.8032	3.8032	6.2411	6.2411	2.5105	2.5105	7.4315	7.4315		1.7790	1.7790	9.5059	8.7877	8.7877
H19	4.2688	2.8288	5.2973	2.1888	6.7020	1.0976	7.8318	4.7932	4.4526	3.1540	2.6075	5.1835	5.4788	2.5296	3.0898	7.0459	6.8188	1.7790		1.7776	8.7877	7.9911	7.7909
H20	4.2688	2.8288	5.2973	2.1888	6.7020	1.0976	7.8318	4.4526	4.7932	2.6075	3.1540	5.4788	5.1835	3.0898	2.5296	6.8188	7.0459	1.7790	1.7776		8.7877	7.7909	7.9911
H21	4.7582	6.0742	3.5242	7.3315	2.1890	8.6356	1.0979	4.9135	4.9135	6.2411	6.2411	3.8032	3.8032	7.4315	7.4315	2.5105	2.5105	9.5059	8.7877	8.7877		1.7790	1.7790
H22	4.2688	5.2973	2.8288	6.7020	2.1888	7.8318	1.0976	4.4526	4.7932	5.1835	5.4788	3.1540	2.6075	7.0459	6.8188	2.5296	3.0898	8.7877	7.9911	7.7909	1.7790		1.7776
H23	4.2688	5.2973	2.8288	6.7020	2.1888	7.8318	1.0976	4.7932	4.4526	5.4788	5.1835	2.6075	3.1540	6.8188	7.0459	3.0898	2.5296	8.7877	7.7909	7.9911	1.7790	1.7776

picture of heptane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	112.382	C1	C2	H10	109.331
C1	C2	H11	109.331	C1	C3	C5	112.382
C1	C3	H12	109.331	C1	C3	H13	109.331
C2	C1	C3	112.367	C2	C1	H8	109.303
C2	C1	H9	109.303	C2	C4	C6	112.394
C2	C4	H14	109.213	C2	C4	H15	109.213
C3	C1	H8	109.303	C3	C1	H9	109.303
C3	C5	C7	112.394	C3	C5	H16	109.213
C3	C5	H17	109.213	C4	C2	H10	109.267
C4	C2	H11	109.267	C4	C6	H18	110.700
C4	C6	H19	110.696	C4	C6	H20	110.696
C5	C3	H12	109.267	C5	C3	H13	109.267
C5	C7	H21	110.700	C5	C7	H22	110.696
C5	C7	H23	110.696	C6	C4	H14	109.384
C6	C4	H15	109.384	C7	C5	H16	109.384
C7	C5	H17	109.384	H8	C1	H9	107.121
H10	C2	H11	107.123	H12	C3	H13	107.123
H14	C4	H15	107.110	H16	C5	H17	107.110
H18	C6	H19	108.253	H18	C6	H20	108.253
H19	C6	H20	108.147	H21	C7	H22	108.253
H21	C7	H23	108.253	H22	C7	H23	108.147

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/STO-3G Charges (e)

Number	Element	Mulliken
1	C	-0.139
2	C	-0.138
3	C	-0.138
4	C	-0.137
5	C	-0.137
6	C	-0.231
7	C	-0.231
8	H	0.069
9	H	0.069
10	H	0.069
11	H	0.069
12	H	0.069
13	H	0.069
14	H	0.071
15	H	0.071
16	H	0.071
17	H	0.071
18	H	0.076
19	H	0.075
20	H	0.075
21	H	0.076
22	H	0.075
23	H	0.075

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	0.020	0.020
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-44.094	0.000	0.000
y	0.000	-45.519	0.000
z	0.000	0.000	-44.771

Traceless
	x	y	z
x	1.051	0.000	0.000
y	0.000	-1.086	0.000
z	0.000	0.000	0.035

Polar
3z²-r²	0.070
x²-y²	1.425
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	5.181	0.000	0.000
y	0.000	6.840	0.000
z	0.000	0.000	5.211

<r²> (average value of r²) Å²

<r²>	480.087
(<r²>)^1/2	21.911

All results from a given calculation for C₇H₁₆ (heptane)

using model chemistry: mPW1PW91/STO-3G

States and conformations

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All results from a given calculation for C7H16 (heptane)

using model chemistry: mPW1PW91/STO-3G

States and conformations

All results from a given calculation for C₇H₁₆ (heptane)