CCCBDB calculation results Page

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

Energy calculated at B3PW91/cc-pVTZ

	hartrees
Energy at 0K	-276.398057
Energy at 298.15K	-276.415271
Nuclear repulsion energy	308.084824

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 B3PW91/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3101	2982	46.63
2	A₁	3029	2913	51.48
3	A₁	3023	2907	119.47
4	A₁	3011	2896	6.28
5	A₁	3004	2888	0.30
6	A₁	1509	1451	12.60
7	A₁	1496	1438	0.67
8	A₁	1483	1426	0.04
9	A₁	1479	1422	0.00
10	A₁	1406	1352	3.35
11	A₁	1395	1342	0.20
12	A₁	1313	1263	0.02
13	A₁	1160	1116	0.79
14	A₁	1078	1037	0.68
15	A₁	1008	969	0.00
16	A₁	919	884	1.41
17	A₁	411	395	0.04
18	A₁	302	290	0.00
19	A₁	96	92	0.00
20	A₂	3096	2977	0.00
21	A₂	3056	2939	0.00
22	A₂	3030	2914	0.00
23	A₂	1492	1434	0.00
24	A₂	1330	1279	0.00
25	A₂	1323	1272	0.00
26	A₂	1239	1191	0.00
27	A₂	1026	987	0.00
28	A₂	844	812	0.00
29	A₂	735	707	0.00
30	A₂	239	230	0.00
31	A₂	144	138	0.00
32	A₂	84	81	0.00
33	B₁	3096	2977	119.33
34	B₁	3066	2949	96.23
35	B₁	3043	2926	0.11
36	B₁	3023	2907	0.06
37	B₁	1492	1434	14.62
38	B₁	1336	1285	0.80
39	B₁	1290	1240	0.12
40	B₁	1202	1156	0.06
41	B₁	937	901	0.72
42	B₁	771	741	1.37
43	B₁	729	701	6.38
44	B₁	241	231	0.00
45	B₁	150	144	0.00
46	B₁	66	64	0.00
47	B₂	3101	2982	31.10
48	B₂	3028	2912	48.10
49	B₂	3019	2903	0.15
50	B₂	3004	2889	0.00
51	B₂	1503	1446	1.02
52	B₂	1488	1431	1.31
53	B₂	1479	1422	0.20
54	B₂	1408	1354	1.39
55	B₂	1399	1345	1.52
56	B₂	1364	1312	1.27
57	B₂	1255	1207	1.27
58	B₂	1092	1050	3.16
59	B₂	1076	1035	0.86
60	B₂	1050	1010	0.14
61	B₂	887	853	2.43
62	B₂	478	460	0.07
63	B₂	239	230	0.00

Unscaled Zero Point Vibrational Energy (zpe) 47584.6 cm^-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 45757.3 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 B3PW91/cc-pVTZ

A	B	C
0.40598	0.02428	0.02361

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

Geometric Data calculated at B3PW91/cc-pVTZ

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.492
C2	0.000	1.275	-0.342
C3	0.000	-1.275	-0.342
C4	0.000	2.552	0.491
C5	0.000	-2.552	0.491
C6	0.000	3.820	-0.351
C7	0.000	-3.820	-0.351
H8	-0.875	0.000	1.153
H9	0.875	0.000	1.153
H10	-0.875	1.276	-1.003
H11	0.875	1.276	-1.003
H12	0.875	-1.276	-1.003
H13	-0.875	-1.276	-1.003
H14	0.874	2.551	1.152
H15	-0.874	2.551	1.152
H16	-0.874	-2.551	1.152
H17	0.874	-2.551	1.152
H18	0.000	4.716	0.272
H19	0.881	3.865	-0.996
H20	-0.881	3.865	-0.996
H21	0.000	-4.716	0.272
H22	-0.881	-3.865	-0.996
H23	0.881	-3.865	-0.996

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		1.5239	1.5239	2.5518	2.5518	3.9119	3.9119	1.0962	1.0962	2.1515	2.1515	2.1515	2.1515	2.7755	2.7755	2.7755	2.7755	4.7216	4.2348	4.2348	4.7216	4.2348	4.2348
C2	1.5239		2.5508	1.5243	3.9168	2.5445	5.0953	2.1509	2.1509	1.0963	1.0963	2.7772	2.7772	2.1493	2.1493	4.1989	4.1989	3.4954	2.8130	2.8130	6.0232	5.2567	5.2567
C3	1.5239	2.5508		3.9168	1.5243	5.0953	2.5445	2.1509	2.1509	2.7772	2.7772	1.0963	1.0963	4.1989	4.1989	2.1493	2.1493	6.0232	5.2567	5.2567	3.4954	2.8130	2.8130
C4	2.5518	1.5243	3.9168		5.1037	1.5224	6.4272	2.7776	2.7776	2.1505	2.1505	4.2014	4.2014	1.0953	1.0953	5.2186	5.2186	2.1757	2.1714	2.1714	7.2716	6.6461	6.6461
C5	2.5518	3.9168	1.5243	5.1037		6.4272	1.5224	2.7776	2.7776	4.2014	4.2014	2.1505	2.1505	5.2186	5.2186	1.0953	1.0953	7.2716	6.6461	6.6461	2.1757	2.1714	2.1714
C6	3.9119	2.5445	5.0953	1.5224	6.4272		7.6398	4.1975	4.1975	2.7676	2.7676	5.2116	5.2116	2.1524	2.1524	6.6033	6.6033	1.0918	1.0929	1.0929	8.5591	7.7625	7.7625
C7	3.9119	5.0953	2.5445	6.4272	1.5224	7.6398		4.1975	4.1975	5.2116	5.2116	2.7676	2.7676	6.6033	6.6033	2.1524	2.1524	8.5591	7.7625	7.7625	1.0918	1.0929	1.0929
H8	1.0962	2.1509	2.1509	2.7776	2.7776	4.1975	4.1975		1.7492	2.5055	3.0556	3.0556	2.5055	3.0924	2.5505	2.5505	3.0924	4.8772	4.7586	4.4229	4.8772	4.4229	4.7586
H9	1.0962	2.1509	2.1509	2.7776	2.7776	4.1975	4.1975	1.7492		3.0556	2.5055	2.5055	3.0556	2.5505	3.0924	3.0924	2.5505	4.8772	4.4229	4.7586	4.8772	4.7586	4.4229
H10	2.1515	1.0963	2.7772	2.1505	4.2014	2.7676	5.2116	2.5055	3.0556		1.7490	3.0943	2.5525	3.0532	2.5030	4.3915	4.7268	3.7716	3.1282	2.5892	6.1890	5.1417	5.4331
H11	2.1515	1.0963	2.7772	2.1505	4.2014	2.7676	5.2116	3.0556	2.5055	1.7490		2.5525	3.0943	2.5030	3.0532	4.7268	4.3915	3.7716	2.5892	3.1282	6.1890	5.4331	5.1417
H12	2.1515	2.7772	1.0963	4.2014	2.1505	5.2116	2.7676	3.0556	2.5055	3.0943	2.5525		1.7490	4.3915	4.7268	3.0532	2.5030	6.1890	5.1417	5.4331	3.7716	3.1282	2.5892
H13	2.1515	2.7772	1.0963	4.2014	2.1505	5.2116	2.7676	2.5055	3.0556	2.5525	3.0943	1.7490		4.7268	4.3915	2.5030	3.0532	6.1890	5.4331	5.1417	3.7716	2.5892	3.1282
H14	2.7755	2.1493	4.1989	1.0953	5.2186	2.1524	6.6033	3.0924	2.5505	3.0532	2.5030	4.3915	4.7268		1.7480	5.3923	5.1011	2.4957	2.5184	3.0695	7.3720	6.9898	6.7660
H15	2.7755	2.1493	4.1989	1.0953	5.2186	2.1524	6.6033	2.5505	3.0924	2.5030	3.0532	4.7268	4.3915	1.7480		5.1011	5.3923	2.4957	3.0695	2.5184	7.3720	6.7660	6.9898
H16	2.7755	4.1989	2.1493	5.2186	1.0953	6.6033	2.1524	2.5505	3.0924	4.3915	4.7268	3.0532	2.5030	5.3923	5.1011		1.7480	7.3720	6.9898	6.7660	2.4957	2.5184	3.0695
H17	2.7755	4.1989	2.1493	5.2186	1.0953	6.6033	2.1524	3.0924	2.5505	4.7268	4.3915	2.5030	3.0532	5.1011	5.3923	1.7480		7.3720	6.7660	6.9898	2.4957	3.0695	2.5184
H18	4.7216	3.4954	6.0232	2.1757	7.2716	1.0918	8.5591	4.8772	4.8772	3.7716	3.7716	6.1890	6.1890	2.4957	2.4957	7.3720	7.3720		1.7632	1.7632	9.4330	8.7198	8.7198
H19	4.2348	2.8130	5.2567	2.1714	6.6461	1.0929	7.7625	4.7586	4.4229	3.1282	2.5892	5.1417	5.4331	2.5184	3.0695	6.9898	6.7660	1.7632		1.7618	8.7198	7.9291	7.7309
H20	4.2348	2.8130	5.2567	2.1714	6.6461	1.0929	7.7625	4.4229	4.7586	2.5892	3.1282	5.4331	5.1417	3.0695	2.5184	6.7660	6.9898	1.7632	1.7618		8.7198	7.7309	7.9291
H21	4.7216	6.0232	3.4954	7.2716	2.1757	8.5591	1.0918	4.8772	4.8772	6.1890	6.1890	3.7716	3.7716	7.3720	7.3720	2.4957	2.4957	9.4330	8.7198	8.7198		1.7632	1.7632
H22	4.2348	5.2567	2.8130	6.6461	2.1714	7.7625	1.0929	4.4229	4.7586	5.1417	5.4331	3.1282	2.5892	6.9898	6.7660	2.5184	3.0695	8.7198	7.9291	7.7309	1.7632		1.7618
H23	4.2348	5.2567	2.8130	6.6461	2.1714	7.7625	1.0929	4.7586	4.4229	5.4331	5.1417	2.5892	3.1282	6.7660	6.9898	3.0695	2.5184	8.7198	7.7309	7.9291	1.7632	1.7618

picture of heptane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	113.688	C1	C2	H10	109.314
C1	C2	H11	109.314	C1	C3	C5	113.688
C1	C3	H12	109.314	C1	C3	H13	109.314
C2	C1	C3	113.637	C2	C1	H8	109.266
C2	C1	H9	109.266	C2	C4	C6	113.271
C2	C4	H14	109.172	C2	C4	H15	109.172
C3	C1	H8	109.266	C3	C1	H9	109.266
C3	C5	C7	113.271	C3	C5	H16	109.172
C3	C5	H17	109.172	C4	C2	H10	109.204
C4	C2	H11	109.204	C4	C6	H18	111.605
C4	C6	H19	111.189	C4	C6	H20	111.189
C5	C3	H12	109.204	C5	C3	H13	109.204
C5	C7	H21	111.605	C5	C7	H22	111.189
C5	C7	H23	111.189	C6	C4	H14	109.542
C6	C4	H15	109.542	C7	C5	H16	109.542
C7	C5	H17	109.542	H8	C1	H9	105.846
H10	C2	H11	105.818	H12	C3	H13	105.818
H14	C4	H15	105.874	H16	C5	H17	105.874
H18	C6	H19	107.619	H18	C6	H20	107.619
H19	C6	H20	107.418	H21	C7	H22	107.619
H21	C7	H23	107.619	H22	C7	H23	107.418

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.149
2	C	-0.145
3	C	-0.145
4	C	-0.152
5	C	-0.152
6	C	-0.285
7	C	-0.285
8	H	0.078
9	H	0.078
10	H	0.077
11	H	0.077
12	H	0.077
13	H	0.077
14	H	0.080
15	H	0.080
16	H	0.080
17	H	0.080
18	H	0.092
19	H	0.085
20	H	0.085
21	H	0.092
22	H	0.085
23	H	0.085

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	0.081	0.081
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.321	0.000	0.000
y	0.000	-49.636	0.000
z	0.000	0.000	-48.908

Traceless
	x	y	z
x	1.951	0.000	0.000
y	0.000	-1.522	0.000
z	0.000	0.000	-0.429

Polar
3z²-r²	-0.858
x²-y²	2.315
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	11.084	0.000	0.000
y	0.000	16.037	0.000
z	0.000	0.000	11.814

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C₇H₁₆ (heptane)

using model chemistry: B3PW91/cc-pVTZ

States and conformations

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All results from a given calculation for C7H16 (heptane)

using model chemistry: B3PW91/cc-pVTZ

States and conformations

All results from a given calculation for C₇H₁₆ (heptane)