CCCBDB calculation results Page

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

Energy calculated at B1B95/6-31G*

	hartrees
Energy at 0K	-276.212626
Energy at 298.15K	-276.229811
Nuclear repulsion energy	308.250356

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 B1B95/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3153	2993	45.47
2	A₁	3072	2916	33.07
3	A₁	3064	2909	126.56
4	A₁	3053	2898	16.43
5	A₁	3046	2891	0.23
6	A₁	1542	1464	7.74
7	A₁	1532	1454	0.28
8	A₁	1518	1441	0.02
9	A₁	1514	1437	0.00
10	A₁	1439	1366	3.18
11	A₁	1421	1349	0.01
12	A₁	1325	1258	0.01
13	A₁	1175	1116	0.85
14	A₁	1097	1042	0.77
15	A₁	1028	976	0.00
16	A₁	931	884	1.60
17	A₁	408	387	0.05
18	A₁	303	288	0.00
19	A₁	95	90	0.00
20	A₂	3147	2988	0.00
21	A₂	3105	2948	0.00
22	A₂	3080	2924	0.00
23	A₂	1528	1451	0.00
24	A₂	1345	1277	0.00
25	A₂	1339	1271	0.00
26	A₂	1254	1191	0.00
27	A₂	1036	983	0.00
28	A₂	851	807	0.00
29	A₂	742	704	0.00
30	A₂	245	232	0.00
31	A₂	144	137	0.00
32	A₂	83	79	0.00
33	B₁	3147	2988	114.26
34	B₁	3114	2956	112.57
35	B₁	3093	2936	0.00
36	B₁	3072	2916	0.07
37	B₁	1528	1451	14.34
38	B₁	1352	1283	0.92
39	B₁	1306	1240	0.14
40	B₁	1218	1156	0.08
41	B₁	945	898	0.97
42	B₁	776	737	1.56
43	B₁	736	699	5.92
44	B₁	246	234	0.00
45	B₁	150	143	0.00
46	B₁	66	63	0.01
47	B₂	3153	2993	31.27
48	B₂	3072	2916	46.43
49	B₂	3062	2907	0.02
50	B₂	3047	2892	0.00
51	B₂	1539	1461	1.10
52	B₂	1524	1446	0.96
53	B₂	1513	1437	0.31
54	B₂	1439	1366	1.43
55	B₂	1434	1361	0.87
56	B₂	1382	1312	2.11
57	B₂	1264	1200	3.27
58	B₂	1108	1052	2.90
59	B₂	1093	1038	1.85
60	B₂	1071	1017	0.01
61	B₂	901	856	2.81
62	B₂	476	452	0.06
63	B₂	236	224	0.00

Unscaled Zero Point Vibrational Energy (zpe) 48338.3 cm^-1
Scaled (by 0.9493) Zero Point Vibrational Energy (zpe) 45887.5 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 B1B95/6-31G*

A	B	C
0.40481	0.02436	0.02367

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

Geometric Data calculated at B1B95/6-31G*

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.493
C2	0.000	1.274	-0.342
C3	0.000	-1.274	-0.342
C4	0.000	2.548	0.493
C5	0.000	-2.548	0.493
C6	0.000	3.814	-0.351
C7	0.000	-3.814	-0.351
H8	-0.876	0.000	1.154
H9	0.876	0.000	1.154
H10	-0.876	1.275	-1.004
H11	0.876	1.275	-1.004
H12	0.876	-1.275	-1.004
H13	-0.876	-1.275	-1.004
H14	0.875	2.546	1.153
H15	-0.875	2.546	1.153
H16	-0.875	-2.546	1.153
H17	0.875	-2.546	1.153
H18	0.000	4.713	0.271
H19	0.882	3.857	-0.997
H20	-0.882	3.857	-0.997
H21	0.000	-4.713	0.271
H22	-0.882	-3.857	-0.997
H23	0.882	-3.857	-0.997

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		1.5232	1.5232	2.5480	2.5480	3.9063	3.9063	1.0975	1.0975	2.1522	2.1522	2.1522	2.1522	2.7719	2.7719	2.7719	2.7719	4.7180	4.2277	4.2277	4.7180	4.2277	4.2277
C2	1.5232		2.5474	1.5236	3.9119	2.5402	5.0877	2.1516	2.1516	1.0976	1.0976	2.7746	2.7746	2.1496	2.1496	4.1943	4.1943	3.4933	2.8070	2.8070	6.0178	5.2468	5.2468
C3	1.5232	2.5474		3.9119	1.5236	5.0877	2.5402	2.1516	2.1516	2.7746	2.7746	1.0976	1.0976	4.1943	4.1943	2.1496	2.1496	6.0178	5.2468	5.2468	3.4933	2.8070	2.8070
C4	2.5480	1.5236	3.9119		5.0960	1.5215	6.4177	2.7744	2.7744	2.1514	2.1514	4.1974	4.1974	1.0965	1.0965	5.2105	5.2105	2.1762	2.1705	2.1705	7.2642	6.6347	6.6347
C5	2.5480	3.9119	1.5236	5.0960		6.4177	1.5215	2.7744	2.7744	4.1974	4.1974	2.1514	2.1514	5.2105	5.2105	1.0965	1.0965	7.2642	6.6347	6.6347	2.1762	2.1705	2.1705
C6	3.9063	2.5402	5.0877	1.5215	6.4177		7.6279	4.1928	4.1928	2.7644	2.7644	5.2044	5.2044	2.1534	2.1534	6.5937	6.5937	1.0931	1.0941	1.0941	8.5494	7.7483	7.7483
C7	3.9063	5.0877	2.5402	6.4177	1.5215	7.6279		4.1928	4.1928	5.2044	5.2044	2.7644	2.7644	6.5937	6.5937	2.1534	2.1534	8.5494	7.7483	7.7483	1.0931	1.0941	1.0941
H8	1.0975	2.1516	2.1516	2.7744	2.7744	4.1928	4.1928		1.7521	2.5061	3.0578	3.0578	2.5061	3.0902	2.5459	2.5459	3.0902	4.8742	4.7533	4.4162	4.8742	4.4162	4.7533
H9	1.0975	2.1516	2.1516	2.7744	2.7744	4.1928	4.1928	1.7521		3.0578	2.5061	2.5061	3.0578	2.5459	3.0902	3.0902	2.5459	4.8742	4.4162	4.7533	4.8742	4.7533	4.4162
H10	2.1522	1.0976	2.7746	2.1514	4.1974	2.7644	5.2044	2.5061	3.0578		1.7519	3.0930	2.5491	3.0553	2.5035	4.3871	4.7238	3.7700	3.1239	2.5823	6.1838	5.1313	5.4241
H11	2.1522	1.0976	2.7746	2.1514	4.1974	2.7644	5.2044	3.0578	2.5061	1.7519		2.5491	3.0930	2.5035	3.0553	4.7238	4.3871	3.7700	2.5823	3.1239	6.1838	5.4241	5.1313
H12	2.1522	2.7746	1.0976	4.1974	2.1514	5.2044	2.7644	3.0578	2.5061	3.0930	2.5491		1.7519	4.3871	4.7238	3.0553	2.5035	6.1838	5.1313	5.4241	3.7700	3.1239	2.5823
H13	2.1522	2.7746	1.0976	4.1974	2.1514	5.2044	2.7644	2.5061	3.0578	2.5491	3.0930	1.7519		4.7238	4.3871	2.5035	3.0553	6.1838	5.4241	5.1313	3.7700	2.5823	3.1239
H14	2.7719	2.1496	4.1943	1.0965	5.2105	2.1534	6.5937	3.0902	2.5459	3.0553	2.5035	4.3871	4.7238		1.7509	5.3844	5.0918	2.4980	2.5182	3.0709	7.3643	6.9790	6.7541
H15	2.7719	2.1496	4.1943	1.0965	5.2105	2.1534	6.5937	2.5459	3.0902	2.5035	3.0553	4.7238	4.3871	1.7509		5.0918	5.3844	2.4980	3.0709	2.5182	7.3643	6.7541	6.9790
H16	2.7719	4.1943	2.1496	5.2105	1.0965	6.5937	2.1534	2.5459	3.0902	4.3871	4.7238	3.0553	2.5035	5.3844	5.0918		1.7509	7.3643	6.9790	6.7541	2.4980	2.5182	3.0709
H17	2.7719	4.1943	2.1496	5.2105	1.0965	6.5937	2.1534	3.0902	2.5459	4.7238	4.3871	2.5035	3.0553	5.0918	5.3844	1.7509		7.3643	6.7541	6.9790	2.4980	3.0709	2.5182
H18	4.7180	3.4933	6.0178	2.1762	7.2642	1.0931	8.5494	4.8742	4.8742	3.7700	3.7700	6.1838	6.1838	2.4980	2.4980	7.3643	7.3643		1.7659	1.7659	9.4256	8.7077	8.7077
H19	4.2277	2.8070	5.2468	2.1705	6.6347	1.0941	7.7483	4.7533	4.4162	3.1239	2.5823	5.1313	5.4241	2.5182	3.0709	6.9790	6.7541	1.7659		1.7641	8.7077	7.9128	7.7136
H20	4.2277	2.8070	5.2468	2.1705	6.6347	1.0941	7.7483	4.4162	4.7533	2.5823	3.1239	5.4241	5.1313	3.0709	2.5182	6.7541	6.9790	1.7659	1.7641		8.7077	7.7136	7.9128
H21	4.7180	6.0178	3.4933	7.2642	2.1762	8.5494	1.0931	4.8742	4.8742	6.1838	6.1838	3.7700	3.7700	7.3643	7.3643	2.4980	2.4980	9.4256	8.7077	8.7077		1.7659	1.7659
H22	4.2277	5.2468	2.8070	6.6347	2.1705	7.7483	1.0941	4.4162	4.7533	5.1313	5.4241	3.1239	2.5823	6.9790	6.7541	2.5182	3.0709	8.7077	7.9128	7.7136	1.7659		1.7641
H23	4.2277	5.2468	2.8070	6.6347	2.1705	7.7483	1.0941	4.7533	4.4162	5.4241	5.1313	2.5823	3.1239	6.7541	6.9790	3.0709	2.5182	8.7077	7.7136	7.9128	1.7659	1.7641

picture of heptane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	113.498	C1	C2	H10	109.333
C1	C2	H11	109.333	C1	C3	C5	113.498
C1	C3	H12	109.333	C1	C3	H13	109.333
C2	C1	C3	113.481	C2	C1	H8	109.291
C2	C1	H9	109.291	C2	C4	C6	113.066
C2	C4	H14	109.174	C2	C4	H15	109.174
C3	C1	H8	109.291	C3	C1	H9	109.291
C3	C5	C7	113.066	C3	C5	H16	109.174
C3	C5	H17	109.174	C4	C2	H10	109.249
C4	C2	H11	109.249	C4	C6	H18	111.624
C4	C6	H19	111.106	C4	C6	H20	111.106
C5	C3	H12	109.249	C5	C3	H13	109.249
C5	C7	H21	111.624	C5	C7	H22	111.106
C5	C7	H23	111.106	C6	C4	H14	109.607
C6	C4	H15	109.607	C7	C5	H16	109.607
C7	C5	H17	109.607	H8	C1	H9	105.917
H10	C2	H11	105.898	H12	C3	H13	105.898
H14	C4	H15	105.965	H16	C5	H17	105.965
H18	C6	H19	107.683	H18	C6	H20	107.683
H19	C6	H20	107.447	H21	C7	H22	107.683
H21	C7	H23	107.683	H22	C7	H23	107.447

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.297
2	C	-0.292
3	C	-0.292
4	C	-0.297
5	C	-0.297
6	C	-0.489
7	C	-0.489
8	H	0.148
9	H	0.148
10	H	0.148
11	H	0.148
12	H	0.148
13	H	0.148
14	H	0.152
15	H	0.152
16	H	0.152
17	H	0.152
18	H	0.160
19	H	0.158
20	H	0.158
21	H	0.160
22	H	0.158
23	H	0.158

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	0.056	0.056
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.886	0.000	0.000
y	0.000	-48.690	0.000
z	0.000	0.000	-48.094

Traceless
	x	y	z
x	1.506	0.000	0.000
y	0.000	-1.200	0.000
z	0.000	0.000	-0.306

Polar
3z²-r²	-0.612
x²-y²	1.804
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	9.950	0.000	0.000
y	0.000	13.714	0.000
z	0.000	0.000	10.229

<r²> (average value of r²) Å²

<r²>	472.361
(<r²>)^1/2	21.734

All results from a given calculation for C₇H₁₆ (heptane)

using model chemistry: B1B95/6-31G*

States and conformations

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All results from a given calculation for C7H16 (heptane)

using model chemistry: B1B95/6-31G*

States and conformations

All results from a given calculation for C₇H₁₆ (heptane)