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	-276.150824
Energy at 298.15K	-276.168076
Nuclear repulsion energy	307.236014

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	3144	2998	50.22
2	A₁	3056	2914	23.78
3	A₁	3048	2907	151.65
4	A₁	3037	2897	14.89
5	A₁	3029	2889	0.14
6	A₁	1557	1485	13.51
7	A₁	1544	1473	0.97
8	A₁	1535	1464	0.00
9	A₁	1529	1458	0.01
10	A₁	1454	1387	4.61
11	A₁	1416	1350	0.75
12	A₁	1349	1287	0.00
13	A₁	1183	1128	1.47
14	A₁	1106	1055	0.65
15	A₁	1025	978	0.01
16	A₁	942	898	2.12
17	A₁	414	395	0.09
18	A₁	306	292	0.01
19	A₁	96	92	0.01
20	A₂	3139	2993	0.00
21	A₂	3094	2951	0.00
22	A₂	3066	2924	0.00
23	A₂	1540	1469	0.00
24	A₂	1349	1286	0.00
25	A₂	1342	1280	0.00
26	A₂	1269	1211	0.00
27	A₂	1053	1004	0.00
28	A₂	872	831	0.00
29	A₂	759	724	0.00
30	A₂	236	225	0.00
31	A₂	139	133	0.00
32	A₂	81	78	0.00
33	B₁	3139	2994	132.10
34	B₁	3105	2961	112.03
35	B₁	3080	2937	0.19
36	B₁	3057	2916	0.02
37	B₁	1541	1469	18.54
38	B₁	1354	1292	0.87
39	B₁	1316	1255	0.06
40	B₁	1237	1180	0.19
41	B₁	966	921	1.49
42	B₁	796	759	2.26
43	B₁	751	716	8.07
44	B₁	238	227	0.01
45	B₁	146	140	0.00
46	B₁	64	61	0.00
47	B₂	3144	2998	34.62
48	B₂	3055	2914	50.28
49	B₂	3046	2905	0.24
50	B₂	3031	2891	0.00
51	B₂	1552	1480	1.49
52	B₂	1538	1467	2.90
53	B₂	1529	1459	0.13
54	B₂	1455	1387	5.21
55	B₂	1414	1349	0.89
56	B₂	1394	1330	1.26
57	B₂	1293	1234	0.00
58	B₂	1122	1070	7.86
59	B₂	1102	1051	3.73
60	B₂	1075	1025	0.00
61	B₂	905	863	3.29
62	B₂	484	462	0.05
63	B₂	240	229	0.00

Unscaled Zero Point Vibrational Energy (zpe) 48439.6 cm^-1
Scaled (by 0.9537) Zero Point Vibrational Energy (zpe) 46196.8 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
0.40220	0.02418	0.02350

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	0.495
C2	0.000	1.279	-0.345
C3	0.000	-1.279	-0.345
C4	0.000	2.558	0.495
C5	0.000	-2.558	0.495
C6	0.000	3.828	-0.353
C7	0.000	-3.828	-0.353
H8	-0.879	0.000	1.156
H9	0.879	0.000	1.156
H10	-0.878	1.279	-1.006
H11	0.878	1.279	-1.006
H12	0.878	-1.279	-1.006
H13	-0.878	-1.279	-1.006
H14	0.878	2.554	1.155
H15	-0.878	2.554	1.155
H16	-0.878	-2.554	1.155
H17	0.878	-2.554	1.155
H18	0.000	4.728	0.270
H19	0.884	3.869	-0.999
H20	-0.884	3.869	-0.999
H21	0.000	-4.728	0.270
H22	-0.884	-3.869	-0.999
H23	0.884	-3.869	-0.999

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		1.5300	1.5300	2.5576	2.5576	3.9212	3.9212	1.0991	1.0991	2.1591	2.1591	2.1591	2.1591	2.7800	2.7800	2.7800	2.7800	4.7333	4.2403	4.2403	4.7333	4.2403	4.2403
C2	1.5300		2.5570	1.5305	3.9271	2.5498	5.1068	2.1585	2.1585	1.0991	1.0991	2.7841	2.7841	2.1560	2.1560	4.2082	4.2082	3.5038	2.8138	2.8138	6.0378	5.2633	5.2633
C3	1.5300	2.5570		3.9271	1.5305	5.1068	2.5498	2.1585	2.1585	2.7841	2.7841	1.0991	1.0991	4.2082	4.2082	2.1560	2.1560	6.0378	5.2633	5.2633	3.5038	2.8138	2.8138
C4	2.5576	1.5305	3.9271		5.1153	1.5278	6.4421	2.7838	2.7838	2.1584	2.1584	4.2129	4.2129	1.0981	1.0981	5.2282	5.2282	2.1820	2.1753	2.1753	7.2891	6.6567	6.6567
C5	2.5576	3.9271	1.5305	5.1153		6.4421	1.5278	2.7838	2.7838	4.2129	4.2129	2.1584	2.1584	5.2282	5.2282	1.0981	1.0981	7.2891	6.6567	6.6567	2.1820	2.1753	2.1753
C6	3.9212	2.5498	5.1068	1.5278	6.4421		7.6567	4.2076	4.2076	2.7739	2.7739	5.2237	5.2237	2.1607	2.1607	6.6165	6.6165	1.0941	1.0952	1.0952	8.5789	7.7745	7.7745
C7	3.9212	5.1068	2.5498	6.4421	1.5278	7.6567		4.2076	4.2076	5.2237	5.2237	2.7739	2.7739	6.6165	6.6165	2.1607	2.1607	8.5789	7.7745	7.7745	1.0941	1.0952	1.0952
H8	1.0991	2.1585	2.1585	2.7838	2.7838	4.2076	4.2076		1.7572	2.5117	3.0653	3.0653	2.5117	3.0995	2.5540	2.5540	3.0995	4.8898	4.7659	4.4282	4.8898	4.4282	4.7659
H9	1.0991	2.1585	2.1585	2.7838	2.7838	4.2076	4.2076	1.7572		3.0653	2.5117	2.5117	3.0653	2.5540	3.0995	3.0995	2.5540	4.8898	4.4282	4.7659	4.8898	4.7659	4.4282
H10	2.1591	1.0991	2.7841	2.1584	4.2129	2.7739	5.2237	2.5117	3.0653		1.7570	3.1040	2.5589	3.0624	2.5088	4.4005	4.7380	3.7803	3.1320	2.5893	6.2038	5.1482	5.4414
H11	2.1591	1.0991	2.7841	2.1584	4.2129	2.7739	5.2237	3.0653	2.5117	1.7570		2.5589	3.1040	2.5088	3.0624	4.7380	4.4005	3.7803	2.5893	3.1320	6.2038	5.4414	5.1482
H12	2.1591	2.7841	1.0991	4.2129	2.1584	5.2237	2.7739	3.0653	2.5117	3.1040	2.5589		1.7570	4.4005	4.7380	3.0624	2.5088	6.2038	5.1482	5.4414	3.7803	3.1320	2.5893
H13	2.1591	2.7841	1.0991	4.2129	2.1584	5.2237	2.7739	2.5117	3.0653	2.5589	3.1040	1.7570		4.7380	4.4005	2.5088	3.0624	6.2038	5.4414	5.1482	3.7803	2.5893	3.1320
H14	2.7800	2.1560	4.2082	1.0981	5.2282	2.1607	6.6165	3.0995	2.5540	3.0624	2.5088	4.4005	4.7380		1.7553	5.4011	5.1079	2.5061	2.5235	3.0774	7.3879	6.9995	6.7743
H15	2.7800	2.1560	4.2082	1.0981	5.2282	2.1607	6.6165	2.5540	3.0995	2.5088	3.0624	4.7380	4.4005	1.7553		5.1079	5.4011	2.5061	3.0774	2.5235	7.3879	6.7743	6.9995
H16	2.7800	4.2082	2.1560	5.2282	1.0981	6.6165	2.1607	2.5540	3.0995	4.4005	4.7380	3.0624	2.5088	5.4011	5.1079		1.7553	7.3879	6.9995	6.7743	2.5061	2.5235	3.0774
H17	2.7800	4.2082	2.1560	5.2282	1.0981	6.6165	2.1607	3.0995	2.5540	4.7380	4.4005	2.5088	3.0624	5.1079	5.4011	1.7553		7.3879	6.7743	6.9995	2.5061	3.0774	2.5235
H18	4.7333	3.5038	6.0378	2.1820	7.2891	1.0941	8.5789	4.8898	4.8898	3.7803	3.7803	6.2038	6.2038	2.5061	2.5061	7.3879	7.3879		1.7687	1.7687	9.4559	8.7346	8.7346
H19	4.2403	2.8138	5.2633	2.1753	6.6567	1.0952	7.7745	4.7659	4.4282	3.1320	2.5893	5.1482	5.4414	2.5235	3.0774	6.9995	6.7743	1.7687		1.7672	8.7346	7.9367	7.7375
H20	4.2403	2.8138	5.2633	2.1753	6.6567	1.0952	7.7745	4.4282	4.7659	2.5893	3.1320	5.4414	5.1482	3.0774	2.5235	6.7743	6.9995	1.7687	1.7672		8.7346	7.7375	7.9367
H21	4.7333	6.0378	3.5038	7.2891	2.1820	8.5789	1.0941	4.8898	4.8898	6.2038	6.2038	3.7803	3.7803	7.3879	7.3879	2.5061	2.5061	9.4559	8.7346	8.7346		1.7687	1.7687
H22	4.2403	5.2633	2.8138	6.6567	2.1753	7.7745	1.0952	4.4282	4.7659	5.1482	5.4414	3.1320	2.5893	6.9995	6.7743	2.5235	3.0774	8.7346	7.9367	7.7375	1.7687		1.7672
H23	4.2403	5.2633	2.8138	6.6567	2.1753	7.7745	1.0952	4.7659	4.4282	5.4414	5.1482	2.5893	3.1320	6.7743	6.9995	3.0774	2.5235	8.7346	7.7375	7.9367	1.7687	1.7672

picture of heptane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	113.375	C1	C2	H10	109.320
C1	C2	H11	109.320	C1	C3	C5	113.375
C1	C3	H12	109.320	C1	C3	H13	109.320
C2	C1	C3	113.365	C2	C1	H8	109.272
C2	C1	H9	109.272	C2	C4	C6	112.968
C2	C4	H14	109.099	C2	C4	H15	109.099
C3	C1	H8	109.272	C3	C1	H9	109.272
C3	C5	C7	112.968	C3	C5	H16	109.099
C3	C5	H17	109.099	C4	C2	H10	109.227
C4	C2	H11	109.227	C4	C6	H18	111.586
C4	C6	H19	110.982	C4	C6	H20	110.982
C5	C3	H12	109.227	C5	C3	H13	109.227
C5	C7	H21	111.586	C5	C7	H22	110.982
C5	C7	H23	110.982	C6	C4	H14	109.659
C6	C4	H15	109.659	C7	C5	H16	109.659
C7	C5	H17	109.659	H8	C1	H9	106.131
H10	C2	H11	106.116	H12	C3	H13	106.116
H14	C4	H15	106.124	H16	C5	H17	106.124
H18	C6	H19	107.776	H18	C6	H20	107.776
H19	C6	H20	107.565	H21	C7	H22	107.776
H21	C7	H23	107.776	H22	C7	H23	107.565

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.285
2	C	-0.279
3	C	-0.279
4	C	-0.290
5	C	-0.290
6	C	-0.457
7	C	-0.457
8	H	0.142
9	H	0.142
10	H	0.142
11	H	0.142
12	H	0.142
13	H	0.142
14	H	0.146
15	H	0.146
16	H	0.146
17	H	0.146
18	H	0.150
19	H	0.150
20	H	0.150
21	H	0.150
22	H	0.150
23	H	0.150

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	0.042	0.042
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.282	0.000	0.000
y	0.000	-48.522	0.000
z	0.000	0.000	-48.269

Traceless
	x	y	z
x	1.114	0.000	0.000
y	0.000	-0.747	0.000
z	0.000	0.000	-0.367

Polar
3z²-r²	-0.734
x²-y²	1.241
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	9.970	0.000	0.000
y	0.000	13.422	0.000
z	0.000	0.000	10.176

<r²> (average value of r²) Å²

<r²>	475.562
(<r²>)^1/2	21.807

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)