CCCBDB calculation results Page

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

Energy calculated at B3LYP/CEP-31G*

	hartrees
Energy at 0K	-49.185058
Energy at 298.15K	-49.202054
Nuclear repulsion energy	175.509094

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 B3LYP/CEP-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3101	2994	90.62
2	A₁	3033	2929	21.98
3	A₁	3030	2926	194.12
4	A₁	3019	2915	12.86
5	A₁	3014	2911	0.01
6	A₁	1511	1459	14.13
7	A₁	1503	1451	0.08
8	A₁	1488	1437	0.09
9	A₁	1484	1433	0.04
10	A₁	1412	1363	4.05
11	A₁	1393	1345	0.02
12	A₁	1298	1254	0.03
13	A₁	1147	1108	1.38
14	A₁	1060	1024	0.64
15	A₁	994	960	0.03
16	A₁	906	875	1.89
17	A₁	406	392	0.09
18	A₁	295	285	0.00
19	A₁	95	92	0.01
20	A₂	3103	2997	0.00
21	A₂	3069	2964	0.00
22	A₂	3042	2937	0.00
23	A₂	1498	1447	0.00
24	A₂	1326	1281	0.00
25	A₂	1317	1271	0.00
26	A₂	1225	1183	0.00
27	A₂	1014	979	0.00
28	A₂	823	795	0.00
29	A₂	715	691	0.00
30	A₂	234	226	0.00
31	A₂	141	136	0.00
32	A₂	81	78	0.00
33	B₁	3105	2998	291.54
34	B₁	3082	2977	96.05
35	B₁	3055	2950	0.21
36	B₁	3030	2926	0.09
37	B₁	1498	1447	16.13
38	B₁	1331	1286	0.91
39	B₁	1280	1237	0.06
40	B₁	1158	1119	0.36
41	B₁	917	885	1.11
42	B₁	751	725	2.31
43	B₁	708	684	10.11
44	B₁	237	229	0.01
45	B₁	145	140	0.00
46	B₁	67	65	0.01
47	B₂	3100	2994	45.37
48	B₂	3033	2929	64.86
49	B₂	3026	2923	1.36
50	B₂	3013	2910	0.21
51	B₂	1509	1457	1.14
52	B₂	1494	1443	0.51
53	B₂	1483	1432	0.26
54	B₂	1411	1363	1.46
55	B₂	1409	1361	0.44
56	B₂	1353	1307	2.48
57	B₂	1238	1195	3.98
58	B₂	1077	1040	4.71
59	B₂	1059	1022	0.83
60	B₂	1033	998	0.08
61	B₂	874	844	3.50
62	B₂	470	453	0.13
63	B₂	237	229	0.00

Unscaled Zero Point Vibrational Energy (zpe) 47479.7 cm^-1
Scaled (by 0.9657) Zero Point Vibrational Energy (zpe) 45851.1 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 B3LYP/CEP-31G*

A	B	C
0.39175	0.02367	0.02299

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

Geometric Data calculated at B3LYP/CEP-31G*

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.512
C2	0.000	1.292	-0.341
C3	0.000	-1.292	-0.341
C4	0.000	2.587	0.508
C5	0.000	-2.587	0.508
C6	0.000	3.869	-0.360
C7	0.000	-3.869	-0.360
H8	-0.886	0.000	1.176
H9	0.886	0.000	1.176
H10	-0.886	1.292	-1.006
H11	0.886	1.292	-1.006
H12	0.886	-1.292	-1.006
H13	-0.886	-1.292	-1.006
H14	0.886	2.589	1.172
H15	-0.886	2.589	1.172
H16	-0.886	-2.589	1.172
H17	0.886	-2.589	1.172
H18	0.000	4.781	0.263
H19	0.892	3.905	-1.012
H20	-0.892	3.905	-1.012
H21	0.000	-4.781	0.263
H22	-0.892	-3.905	-1.012
H23	0.892	-3.905	-1.012

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		1.5484	1.5484	2.5867	2.5867	3.9660	3.9660	1.1073	1.1073	2.1816	2.1816	2.1816	2.1816	2.8147	2.8147	2.8147	2.8147	4.7873	4.2860	4.2860	4.7873	4.2860	4.2860
C2	1.5484		2.5838	1.5487	3.9706	2.5770	5.1608	2.1811	2.1811	1.1074	1.1074	2.8114	2.8114	2.1807	2.1807	4.2586	4.2586	3.5409	2.8415	2.8415	6.1027	5.3155	5.3155
C3	1.5484	2.5838		3.9706	1.5487	5.1608	2.5770	2.1811	2.1811	2.8114	2.8114	1.1074	1.1074	4.2586	4.2586	2.1807	2.1807	6.1027	5.3155	5.3155	3.5409	2.8415	2.8415
C4	2.5867	1.5487	3.9706		5.1734	1.5486	6.5137	2.8147	2.8147	2.1803	2.1803	4.2572	4.2572	1.1065	1.1065	5.2928	5.2928	2.2078	2.2013	2.2013	7.3716	6.7269	6.7269
C5	2.5867	3.9706	1.5487	5.1734		6.5137	1.5486	2.8147	2.8147	4.2572	4.2572	2.1803	2.1803	5.2928	5.2928	1.1065	1.1065	7.3716	6.7269	6.7269	2.2078	2.2013	2.2013
C6	3.9660	2.5770	5.1608	1.5486	6.5137		7.7378	4.2560	4.2560	2.8002	2.8002	5.2762	5.2762	2.1835	2.1835	6.6959	6.6959	1.1044	1.1054	1.1054	8.6721	7.8521	7.8521
C7	3.9660	5.1608	2.5770	6.5137	1.5486	7.7378		4.2560	4.2560	5.2762	5.2762	2.8002	2.8002	6.6959	6.6959	2.1835	2.1835	8.6721	7.8521	7.8521	1.1044	1.1054	1.1054
H8	1.1073	2.1811	2.1811	2.8147	2.8147	4.2560	4.2560		1.7721	2.5363	3.0938	3.0938	2.5363	3.1373	2.5891	2.5891	3.1373	4.9473	4.8167	4.4766	4.9473	4.4766	4.8167
H9	1.1073	2.1811	2.1811	2.8147	2.8147	4.2560	4.2560	1.7721		3.0938	2.5363	2.5363	3.0938	2.5891	3.1373	3.1373	2.5891	4.9473	4.4766	4.8167	4.9473	4.8167	4.4766
H10	2.1816	1.1074	2.8114	2.1803	4.2572	2.8002	5.2762	2.5363	3.0938		1.7714	3.1332	2.5844	3.0922	2.5345	4.4504	4.7900	3.8165	3.1602	2.6130	6.2671	5.1974	5.4929
H11	2.1816	1.1074	2.8114	2.1803	4.2572	2.8002	5.2762	3.0938	2.5363	1.7714		2.5844	3.1332	2.5345	3.0922	4.7900	4.4504	3.8165	2.6130	3.1602	6.2671	5.4929	5.1974
H12	2.1816	2.8114	1.1074	4.2572	2.1803	5.2762	2.8002	3.0938	2.5363	3.1332	2.5844		1.7714	4.4504	4.7900	3.0922	2.5345	6.2671	5.1974	5.4929	3.8165	3.1602	2.6130
H13	2.1816	2.8114	1.1074	4.2572	2.1803	5.2762	2.8002	2.5363	3.0938	2.5844	3.1332	1.7714		4.7900	4.4504	2.5345	3.0922	6.2671	5.4929	5.1974	3.8165	2.6130	3.1602
H14	2.8147	2.1807	4.2586	1.1065	5.2928	2.1835	6.6959	3.1373	2.5891	3.0922	2.5345	4.4504	4.7900		1.7716	5.4729	5.1782	2.5325	2.5496	3.1080	7.4784	7.0784	6.8516
H15	2.8147	2.1807	4.2586	1.1065	5.2928	2.1835	6.6959	2.5891	3.1373	2.5345	3.0922	4.7900	4.4504	1.7716		5.1782	5.4729	2.5325	3.1080	2.5496	7.4784	6.8516	7.0784
H16	2.8147	4.2586	2.1807	5.2928	1.1065	6.6959	2.1835	2.5891	3.1373	4.4504	4.7900	3.0922	2.5345	5.4729	5.1782		1.7716	7.4784	7.0784	6.8516	2.5325	2.5496	3.1080
H17	2.8147	4.2586	2.1807	5.2928	1.1065	6.6959	2.1835	3.1373	2.5891	4.7900	4.4504	2.5345	3.0922	5.1782	5.4729	1.7716		7.4784	6.8516	7.0784	2.5325	3.1080	2.5496
H18	4.7873	3.5409	6.1027	2.2078	7.3716	1.1044	8.6721	4.9473	4.9473	3.8165	3.8165	6.2671	6.2671	2.5325	2.5325	7.4784	7.4784		1.7855	1.7855	9.5617	8.8243	8.8243
H19	4.2860	2.8415	5.3155	2.2013	6.7269	1.1054	7.8521	4.8167	4.4766	3.1602	2.6130	5.1974	5.4929	2.5496	3.1080	7.0784	6.8516	1.7855		1.7833	8.8243	8.0113	7.8103
H20	4.2860	2.8415	5.3155	2.2013	6.7269	1.1054	7.8521	4.4766	4.8167	2.6130	3.1602	5.4929	5.1974	3.1080	2.5496	6.8516	7.0784	1.7855	1.7833		8.8243	7.8103	8.0113
H21	4.7873	6.1027	3.5409	7.3716	2.2078	8.6721	1.1044	4.9473	4.9473	6.2671	6.2671	3.8165	3.8165	7.4784	7.4784	2.5325	2.5325	9.5617	8.8243	8.8243		1.7855	1.7855
H22	4.2860	5.3155	2.8415	6.7269	2.2013	7.8521	1.1054	4.4766	4.8167	5.1974	5.4929	3.1602	2.6130	7.0784	6.8516	2.5496	3.1080	8.8243	8.0113	7.8103	1.7855		1.7833
H23	4.2860	5.3155	2.8415	6.7269	2.2013	7.8521	1.1054	4.8167	4.4766	5.4929	5.1974	2.6130	3.1602	6.8516	7.0784	3.1080	2.5496	8.8243	7.8103	8.0113	1.7855	1.7833

picture of heptane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	113.275	C1	C2	H10	109.337
C1	C2	H11	109.337	C1	C3	C5	113.275
C1	C3	H12	109.337	C1	C3	H13	109.337
C2	C1	C3	113.096	C2	C1	H8	109.305
C2	C1	H9	109.305	C2	C4	C6	112.619
C2	C4	H14	109.305	C2	C4	H15	109.305
C3	C1	H8	109.305	C3	C1	H9	109.305
C3	C5	C7	112.619	C3	C5	H16	109.305
C3	C5	H17	109.305	C4	C2	H10	109.216
C4	C2	H11	109.216	C4	C6	H18	111.555
C4	C6	H19	110.982	C4	C6	H20	110.982
C5	C3	H12	109.216	C5	C3	H13	109.216
C5	C7	H21	111.555	C5	C7	H22	110.982
C5	C7	H23	110.982	C6	C4	H14	109.527
C6	C4	H15	109.527	C7	C5	H16	109.527
C7	C5	H17	109.527	H8	C1	H9	106.297
H10	C2	H11	106.217	H12	C3	H13	106.217
H14	C4	H15	106.364	H16	C5	H17	106.364
H18	C6	H19	107.803	H18	C6	H20	107.803
H19	C6	H20	107.543	H21	C7	H22	107.803
H21	C7	H23	107.803	H22	C7	H23	107.543

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.258
2	C	-0.289
3	C	-0.289
4	C	-0.158
5	C	-0.158
6	C	-0.413
7	C	-0.413
8	H	0.108
9	H	0.108
10	H	0.111
11	H	0.111
12	H	0.111
13	H	0.111
14	H	0.113
15	H	0.113
16	H	0.113
17	H	0.113
18	H	0.173
19	H	0.130
20	H	0.130
21	H	0.173
22	H	0.130
23	H	0.130

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	0.073	0.073
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.058	0.000	0.000
y	0.000	-49.697	0.000
z	0.000	0.000	-47.969

Traceless
	x	y	z
x	2.775	0.000	0.000
y	0.000	-2.683	0.000
z	0.000	0.000	-0.092

Polar
3z²-r²	-0.183
x²-y²	3.638
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	9.474	0.000	0.000
y	0.000	14.677	0.000
z	0.000	0.000	10.117

<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: B3LYP/CEP-31G*

States and conformations

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All results from a given calculation for C7H16 (heptane)

using model chemistry: B3LYP/CEP-31G*

States and conformations

All results from a given calculation for C₇H₁₆ (heptane)