CCCBDB calculation results Page

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

Energy calculated at BLYP/6-311G**

	hartrees
Energy at 0K	-276.278810
Energy at 298.15K	-276.295818
Nuclear repulsion energy	304.287346

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 BLYP/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3007	2995	63.04
2	A₁	2948	2936	52.66
3	A₁	2937	2926	142.13
4	A₁	2925	2914	4.32
5	A₁	2918	2907	0.52
6	A₁	1483	1477	8.39
7	A₁	1470	1464	0.89
8	A₁	1457	1451	0.04
9	A₁	1452	1446	0.00
10	A₁	1377	1372	2.10
11	A₁	1354	1348	0.81
12	A₁	1288	1283	0.06
13	A₁	1117	1113	0.82
14	A₁	1022	1018	0.54
15	A₁	955	951	0.01
16	A₁	888	885	1.04
17	A₁	405	404	0.03
18	A₁	290	289	0.00
19	A₁	95	95	0.00
20	A₂	3003	2991	0.00
21	A₂	2963	2951	0.00
22	A₂	2937	2926	0.00
23	A₂	1466	1460	0.00
24	A₂	1302	1297	0.00
25	A₂	1295	1290	0.00
26	A₂	1211	1206	0.00
27	A₂	1008	1004	0.00
28	A₂	832	828	0.00
29	A₂	725	722	0.00
30	A₂	232	232	0.00
31	A₂	140	139	0.00
32	A₂	81	81	0.00
33	B₁	3003	2992	162.99
34	B₁	2974	2963	114.74
35	B₁	2949	2938	0.36
36	B₁	2931	2920	0.08
37	B₁	1466	1460	13.70
38	B₁	1308	1303	0.75
39	B₁	1262	1257	0.14
40	B₁	1172	1167	0.05
41	B₁	921	918	0.65
42	B₁	760	757	1.19
43	B₁	719	716	4.82
44	B₁	234	234	0.00
45	B₁	145	144	0.00
46	B₁	65	65	0.00
47	B₂	3007	2995	39.48
48	B₂	2947	2936	54.57
49	B₂	2933	2921	0.08
50	B₂	2918	2907	0.00
51	B₂	1477	1471	0.86
52	B₂	1462	1457	1.40
53	B₂	1452	1446	0.26
54	B₂	1378	1372	0.86
55	B₂	1351	1346	0.62
56	B₂	1332	1327	2.48
57	B₂	1232	1227	2.81
58	B₂	1056	1051	4.23
59	B₂	1022	1018	0.03
60	B₂	994	991	0.30
61	B₂	849	846	1.74
62	B₂	467	465	0.11
63	B₂	237	236	0.00

Unscaled Zero Point Vibrational Energy (zpe) 46301.0 cm^-1
Scaled (by 0.9961) Zero Point Vibrational Energy (zpe) 46120.5 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 BLYP/6-311G**

A	B	C
0.39846	0.02360	0.02295

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

Geometric Data calculated at BLYP/6-311G**

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.498
C2	0.000	1.294	-0.346
C3	0.000	-1.294	-0.346
C4	0.000	2.589	0.497
C5	0.000	-2.589	0.497
C6	0.000	3.876	-0.355
C7	0.000	-3.876	-0.355
H8	-0.882	0.000	1.162
H9	0.882	0.000	1.162
H10	-0.882	1.295	-1.011
H11	0.882	1.295	-1.011
H12	0.882	-1.295	-1.011
H13	-0.882	-1.295	-1.011
H14	0.881	2.589	1.161
H15	-0.881	2.589	1.161
H16	-0.881	-2.589	1.161
H17	0.881	-2.589	1.161
H18	0.000	4.776	0.277
H19	0.888	3.923	-1.004
H20	-0.888	3.923	-1.004
H21	0.000	-4.776	0.277
H22	-0.888	-3.923	-1.004
H23	0.888	-3.923	-1.004

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		1.5451	1.5451	2.5888	2.5888	3.9682	3.9682	1.1043	1.1043	2.1752	2.1752	2.1752	2.1752	2.8138	2.8138	2.8138	2.8138	4.7810	4.2940	4.2940	4.7810	4.2940	4.2940
C2	1.5451		2.5879	1.5452	3.9733	2.5816	5.1695	2.1745	2.1745	1.1044	1.1044	2.8146	2.8146	2.1735	2.1735	4.2571	4.2571	3.5373	2.8523	2.8523	6.1018	5.3332	5.3332
C3	1.5451	2.5879		3.9733	1.5452	5.1695	2.5816	2.1745	2.1745	2.8146	2.8146	1.1044	1.1044	4.2571	4.2571	2.1735	2.1735	6.1018	5.3332	5.3332	3.5373	2.8523	2.8523
C4	2.5888	1.5452	3.9733		5.1776	1.5431	6.5202	2.8147	2.8147	2.1739	2.1739	4.2585	4.2585	1.1034	1.1034	5.2937	5.2937	2.1981	2.1960	2.1960	7.3680	6.7417	6.7417
C5	2.5888	3.9733	1.5452	5.1776		6.5202	1.5431	2.8147	2.8147	4.2585	4.2585	2.1739	2.1739	5.2937	5.2937	1.1034	1.1034	7.3680	6.7417	6.7417	2.1981	2.1960	2.1960
C6	3.9682	2.5816	5.1695	1.5431	6.5202		7.7511	4.2543	4.2543	2.8050	2.8050	5.2860	5.2860	2.1748	2.1748	6.6977	6.6977	1.1001	1.1010	1.1010	8.6745	7.8762	7.8762
C7	3.9682	5.1695	2.5816	6.5202	1.5431	7.7511		4.2543	4.2543	5.2860	5.2860	2.8050	2.8050	6.6977	6.6977	2.1748	2.1748	8.6745	7.8762	7.8762	1.1001	1.1010	1.1010
H8	1.1043	2.1745	2.1745	2.8147	2.8147	4.2543	4.2543		1.7641	2.5298	3.0841	3.0841	2.5298	3.1322	2.5887	2.5887	3.1322	4.9367	4.8187	4.4818	4.9367	4.4818	4.8187
H9	1.1043	2.1745	2.1745	2.8147	2.8147	4.2543	4.2543	1.7641		3.0841	2.5298	2.5298	3.0841	2.5887	3.1322	3.1322	2.5887	4.9367	4.4818	4.8187	4.9367	4.8187	4.4818
H10	2.1752	1.1044	2.8146	2.1739	4.2585	2.8050	5.2860	2.5298	3.0841		1.7640	3.1335	2.5898	3.0821	2.5278	4.4495	4.7862	3.8151	3.1690	2.6286	6.2683	5.2184	5.5104
H11	2.1752	1.1044	2.8146	2.1739	4.2585	2.8050	5.2860	3.0841	2.5298	1.7640		2.5898	3.1335	2.5278	3.0821	4.7862	4.4495	3.8151	2.6286	3.1690	6.2683	5.5104	5.2184
H12	2.1752	2.8146	1.1044	4.2585	2.1739	5.2860	2.8050	3.0841	2.5298	3.1335	2.5898		1.7640	4.4495	4.7862	3.0821	2.5278	6.2683	5.2184	5.5104	3.8151	3.1690	2.6286
H13	2.1752	2.8146	1.1044	4.2585	2.1739	5.2860	2.8050	2.5298	3.0841	2.5898	3.1335	1.7640		4.7862	4.4495	2.5278	3.0821	6.2683	5.5104	5.2184	3.8151	2.6286	3.1690
H14	2.8138	2.1735	4.2571	1.1034	5.2937	2.1748	6.6977	3.1322	2.5887	3.0821	2.5278	4.4495	4.7862		1.7628	5.4692	5.1774	2.5182	2.5431	3.0981	7.4696	7.0870	6.8625
H15	2.8138	2.1735	4.2571	1.1034	5.2937	2.1748	6.6977	2.5887	3.1322	2.5278	3.0821	4.7862	4.4495	1.7628		5.1774	5.4692	2.5182	3.0981	2.5431	7.4696	6.8625	7.0870
H16	2.8138	4.2571	2.1735	5.2937	1.1034	6.6977	2.1748	2.5887	3.1322	4.4495	4.7862	3.0821	2.5278	5.4692	5.1774		1.7628	7.4696	7.0870	6.8625	2.5182	2.5431	3.0981
H17	2.8138	4.2571	2.1735	5.2937	1.1034	6.6977	2.1748	3.1322	2.5887	4.7862	4.4495	2.5278	3.0821	5.1774	5.4692	1.7628		7.4696	6.8625	7.0870	2.5182	3.0981	2.5431
H18	4.7810	3.5373	6.1018	2.1981	7.3680	1.1001	8.6745	4.9367	4.9367	3.8151	3.8151	6.2683	6.2683	2.5182	2.5182	7.4696	7.4696		1.7767	1.7767	9.5518	8.8380	8.8380
H19	4.2940	2.8523	5.3332	2.1960	6.7417	1.1010	7.8762	4.8187	4.4818	3.1690	2.6286	5.2184	5.5104	2.5431	3.0981	7.0870	6.8625	1.7767		1.7760	8.8380	8.0455	7.8470
H20	4.2940	2.8523	5.3332	2.1960	6.7417	1.1010	7.8762	4.4818	4.8187	2.6286	3.1690	5.5104	5.2184	3.0981	2.5431	6.8625	7.0870	1.7767	1.7760		8.8380	7.8470	8.0455
H21	4.7810	6.1018	3.5373	7.3680	2.1981	8.6745	1.1001	4.9367	4.9367	6.2683	6.2683	3.8151	3.8151	7.4696	7.4696	2.5182	2.5182	9.5518	8.8380	8.8380		1.7767	1.7767
H22	4.2940	5.3332	2.8523	6.7417	2.1960	7.8762	1.1010	4.4818	4.8187	5.2184	5.5104	3.1690	2.6286	7.0870	6.8625	2.5431	3.0981	8.8380	8.0455	7.8470	1.7767		1.7760
H23	4.2940	5.3332	2.8523	6.7417	2.1960	7.8762	1.1010	4.8187	4.4818	5.5104	5.2184	2.6286	3.1690	6.8625	7.0870	3.0981	2.5431	8.8380	7.8470	8.0455	1.7767	1.7760

picture of heptane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	113.802	C1	C2	H10	109.243
C1	C2	H11	109.243	C1	C3	C5	113.802
C1	C3	H12	109.243	C1	C3	H13	109.243
C2	C1	C3	113.751	C2	C1	H8	109.195
C2	C1	H9	109.195	C2	C4	C6	113.425
C2	C4	H14	109.161	C2	C4	H15	109.161
C3	C1	H8	109.195	C3	C1	H9	109.195
C3	C5	C7	113.425	C3	C5	H16	109.161
C3	C5	H17	109.161	C4	C2	H10	109.130
C4	C2	H11	109.130	C4	C6	H18	111.433
C4	C6	H19	111.208	C4	C6	H20	111.208
C5	C3	H12	109.130	C5	C3	H13	109.130
C5	C7	H21	111.433	C5	C7	H22	111.208
C5	C7	H23	111.208	C6	C4	H14	109.398
C6	C4	H15	109.398	C7	C5	H16	109.398
C7	C5	H17	109.398	H8	C1	H9	106.024
H10	C2	H11	106.001	H12	C3	H13	106.001
H14	C4	H15	106.033	H16	C5	H17	106.033
H18	C6	H19	107.643	H18	C6	H20	107.643
H19	C6	H20	107.516	H21	C7	H22	107.643
H21	C7	H23	107.643	H22	C7	H23	107.516

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.187
2	C	-0.190
3	C	-0.190
4	C	-0.208
5	C	-0.208
6	C	-0.281
7	C	-0.281
8	H	0.094
9	H	0.094
10	H	0.094
11	H	0.094
12	H	0.094
13	H	0.094
14	H	0.098
15	H	0.098
16	H	0.098
17	H	0.098
18	H	0.100
19	H	0.097
20	H	0.097
21	H	0.100
22	H	0.097
23	H	0.097

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	0.077	0.077
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.635	-0.002	-0.000
y	-0.002	-50.686	0.001
z	-0.000	0.001	-50.059

Traceless
	x	y	z
x	1.737	-0.002	-0.000
y	-0.002	-1.338	0.001
z	-0.000	0.001	-0.399

Polar
3z²-r²	-0.797
x²-y²	2.050
xy	-0.002
xz	-0.000
yz	0.001

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	487.251
(<r²>)^1/2	22.074

All results from a given calculation for C₇H₁₆ (heptane)

using model chemistry: BLYP/6-311G**

States and conformations

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All results from a given calculation for C7H16 (heptane)

using model chemistry: BLYP/6-311G**

States and conformations

All results from a given calculation for C₇H₁₆ (heptane)