CCCBDB calculation results Page

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

Energy calculated at B3LYP/CEP-121G

	hartrees
Energy at 0K	-49.140989
Energy at 298.15K	-49.158147
Nuclear repulsion energy	175.298767

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-121G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3063	2985	89.76
2	A₁	2977	2901	0.15
3	A₁	2974	2899	264.95
4	A₁	2962	2887	4.97
5	A₁	2958	2883	0.03
6	A₁	1539	1500	13.89
7	A₁	1525	1486	1.51
8	A₁	1514	1476	0.06
9	A₁	1511	1472	0.01
10	A₁	1429	1392	4.28
11	A₁	1393	1358	0.61
12	A₁	1326	1292	0.01
13	A₁	1153	1124	1.26
14	A₁	1070	1043	0.65
15	A₁	989	963	0.01
16	A₁	915	891	1.53
17	A₁	410	399	0.05
18	A₁	295	287	0.00
19	A₁	97	94	0.00
20	A₂	3061	2983	0.00
21	A₂	3019	2942	0.00
22	A₂	2990	2914	0.00
23	A₂	1520	1482	0.00
24	A₂	1329	1295	0.00
25	A₂	1320	1286	0.00
26	A₂	1245	1213	0.00
27	A₂	1030	1004	0.00
28	A₂	856	834	0.00
29	A₂	745	726	0.00
30	A₂	228	222	0.00
31	A₂	135	132	0.00
32	A₂	77	75	0.00
33	B₁	3062	2984	265.56
34	B₁	3035	2958	106.68
35	B₁	3003	2927	0.65
36	B₁	2985	2909	0.03
37	B₁	1520	1482	16.31
38	B₁	1334	1300	0.69
39	B₁	1292	1259	0.18
40	B₁	1213	1182	0.04
41	B₁	946	922	0.81
42	B₁	782	762	1.57
43	B₁	736	717	6.00
44	B₁	230	224	0.00
45	B₁	138	135	0.00
46	B₁	64	62	0.00
47	B₂	3062	2984	53.67
48	B₂	2976	2900	61.38
49	B₂	2970	2894	10.98
50	B₂	2956	2881	0.79
51	B₂	1533	1494	1.14
52	B₂	1518	1480	2.35
53	B₂	1511	1472	0.24
54	B₂	1429	1393	4.30
55	B₂	1393	1357	0.90
56	B₂	1370	1335	1.92
57	B₂	1270	1238	0.59
58	B₂	1092	1064	6.06
59	B₂	1070	1042	1.01
60	B₂	1037	1011	0.29
61	B₂	875	852	2.60
62	B₂	473	461	0.12
63	B₂	240	234	0.00

Unscaled Zero Point Vibrational Energy (zpe) 47384.8 cm^-1
Scaled (by 0.9745) Zero Point Vibrational Energy (zpe) 46176.5 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 B3LYP/CEP-121G

A	B	C
0.39524	0.02346	0.02281

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

Geometric Data calculated at B3LYP/CEP-121G

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.507
C2	0.000	1.298	-0.345
C3	0.000	-1.298	-0.345
C4	0.000	2.597	0.506
C5	0.000	-2.597	0.506
C6	0.000	3.888	-0.354
C7	0.000	-3.888	-0.354
H8	-0.882	0.000	1.169
H9	0.882	0.000	1.169
H10	-0.882	1.299	-1.007
H11	0.882	1.299	-1.007
H12	0.882	-1.299	-1.007
H13	-0.882	-1.299	-1.007
H14	0.882	2.597	1.167
H15	-0.882	2.597	1.167
H16	-0.882	-2.597	1.167
H17	0.882	-2.597	1.167
H18	0.000	4.788	0.275
H19	0.888	3.930	-1.002
H20	-0.888	3.930	-1.002
H21	0.000	-4.788	0.275
H22	-0.888	-3.930	-1.002
H23	0.888	-3.930	-1.002

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		1.5530	1.5530	2.5973	2.5973	3.9820	3.9820	1.1030	1.1030	2.1816	2.1816	2.1816	2.1816	2.8210	2.8210	2.8210	2.8210	4.7941	4.3025	4.3025	4.7941	4.3025	4.3025
C2	1.5530		2.5965	1.5531	3.9875	2.5895	5.1859	2.1809	2.1809	1.1031	1.1031	2.8220	2.8220	2.1798	2.1798	4.2706	4.2706	3.5449	2.8542	2.8542	6.1182	5.3437	5.3437
C3	1.5530	2.5965		3.9875	1.5531	5.1859	2.5895	2.1809	2.1809	2.8220	2.8220	1.1031	1.1031	4.2706	4.2706	2.1798	2.1798	6.1182	5.3437	5.3437	3.5449	2.8542	2.8542
C4	2.5973	1.5531	3.9875		5.1947	1.5510	6.5419	2.8221	2.8221	2.1802	2.1802	4.2722	4.2722	1.1021	1.1021	5.3100	5.3100	2.2033	2.1998	2.1998	7.3894	6.7580	6.7580
C5	2.5973	3.9875	1.5531	5.1947		6.5419	1.5510	2.8221	2.8221	4.2722	4.2722	2.1802	2.1802	5.3100	5.3100	1.1021	1.1021	7.3894	6.7580	6.7580	2.2033	2.1998	2.1998
C6	3.9820	2.5895	5.1859	1.5510	6.5419		7.7754	4.2677	4.2677	2.8116	2.8116	5.3018	5.3018	2.1814	2.1814	6.7190	6.7190	1.0988	1.0997	1.0997	8.6989	7.8946	7.8946
C7	3.9820	5.1859	2.5895	6.5419	1.5510	7.7754		4.2677	4.2677	5.3018	5.3018	2.8116	2.8116	6.7190	6.7190	2.1814	2.1814	8.6989	7.8946	7.8946	1.0988	1.0997	1.0997
H8	1.1030	2.1809	2.1809	2.8221	2.8221	4.2677	4.2677		1.7649	2.5343	3.0883	3.0883	2.5343	3.1396	2.5970	2.5970	3.1396	4.9505	4.8262	4.4899	4.9505	4.4899	4.8262
H9	1.1030	2.1809	2.1809	2.8221	2.8221	4.2677	4.2677	1.7649		3.0883	2.5343	2.5343	3.0883	2.5970	3.1396	3.1396	2.5970	4.9505	4.4899	4.8262	4.9505	4.8262	4.4899
H10	2.1816	1.1031	2.8220	2.1802	4.2722	2.8116	5.3018	2.5343	3.0883		1.7649	3.1411	2.5984	3.0862	2.5321	4.4618	4.7980	3.8206	3.1709	2.6309	6.2835	5.2293	5.5208
H11	2.1816	1.1031	2.8220	2.1802	4.2722	2.8116	5.3018	3.0883	2.5343	1.7649		2.5984	3.1411	2.5321	3.0862	4.7980	4.4618	3.8206	2.6309	3.1709	6.2835	5.5208	5.2293
H12	2.1816	2.8220	1.1031	4.2722	2.1802	5.3018	2.8116	3.0883	2.5343	3.1411	2.5984		1.7649	4.4618	4.7980	3.0862	2.5321	6.2835	5.2293	5.5208	3.8206	3.1709	2.6309
H13	2.1816	2.8220	1.1031	4.2722	2.1802	5.3018	2.8116	2.5343	3.0883	2.5984	3.1411	1.7649		4.7980	4.4618	2.5321	3.0862	6.2835	5.5208	5.2293	3.8206	2.6309	3.1709
H14	2.8210	2.1798	4.2706	1.1021	5.3100	2.1814	6.7190	3.1396	2.5970	3.0862	2.5321	4.4618	4.7980		1.7637	5.4853	5.1940	2.5251	2.5462	3.1007	7.4912	7.1021	6.8782
H15	2.8210	2.1798	4.2706	1.1021	5.3100	2.1814	6.7190	2.5970	3.1396	2.5321	3.0862	4.7980	4.4618	1.7637		5.1940	5.4853	2.5251	3.1007	2.5462	7.4912	6.8782	7.1021
H16	2.8210	4.2706	2.1798	5.3100	1.1021	6.7190	2.1814	2.5970	3.1396	4.4618	4.7980	3.0862	2.5321	5.4853	5.1940		1.7637	7.4912	7.1021	6.8782	2.5251	2.5462	3.1007
H17	2.8210	4.2706	2.1798	5.3100	1.1021	6.7190	2.1814	3.1396	2.5970	4.7980	4.4618	2.5321	3.0862	5.1940	5.4853	1.7637		7.4912	6.8782	7.1021	2.5251	3.1007	2.5462
H18	4.7941	3.5449	6.1182	2.2033	7.3894	1.0988	8.6989	4.9505	4.9505	3.8206	3.8206	6.2835	6.2835	2.5251	2.5251	7.4912	7.4912		1.7764	1.7764	9.5769	8.8562	8.8562
H19	4.3025	2.8542	5.3437	2.1998	6.7580	1.0997	7.8946	4.8262	4.4899	3.1709	2.6309	5.2293	5.5208	2.5462	3.1007	7.1021	6.8782	1.7764		1.7753	8.8562	8.0582	7.8602
H20	4.3025	2.8542	5.3437	2.1998	6.7580	1.0997	7.8946	4.4899	4.8262	2.6309	3.1709	5.5208	5.2293	3.1007	2.5462	6.8782	7.1021	1.7764	1.7753		8.8562	7.8602	8.0582
H21	4.7941	6.1182	3.5449	7.3894	2.2033	8.6989	1.0988	4.9505	4.9505	6.2835	6.2835	3.8206	3.8206	7.4912	7.4912	2.5251	2.5251	9.5769	8.8562	8.8562		1.7764	1.7764
H22	4.3025	5.3437	2.8542	6.7580	2.1998	7.8946	1.0997	4.4899	4.8262	5.2293	5.5208	3.1709	2.6309	7.1021	6.8782	2.5462	3.1007	8.8562	8.0582	7.8602	1.7764		1.7753
H23	4.3025	5.3437	2.8542	6.7580	2.1998	7.8946	1.0997	4.8262	4.4899	5.5208	5.2293	2.6309	3.1709	6.8782	7.1021	3.1007	2.5462	8.8562	7.8602	8.0582	1.7764	1.7753

picture of heptane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	113.483	C1	C2	H10	109.271
C1	C2	H11	109.271	C1	C3	C5	113.483
C1	C3	H12	109.271	C1	C3	H13	109.271
C2	C1	C3	113.435	C2	C1	H8	109.222
C2	C1	H9	109.222	C2	C4	C6	113.069
C2	C4	H14	109.179	C2	C4	H15	109.179
C3	C1	H8	109.222	C3	C1	H9	109.222
C3	C5	C7	113.069	C3	C5	H16	109.179
C3	C5	H17	109.179	C4	C2	H10	109.156
C4	C2	H11	109.156	C4	C6	H18	111.362
C4	C6	H19	111.031	C4	C6	H20	111.031
C5	C3	H12	109.156	C5	C3	H13	109.156
C5	C7	H21	111.362	C5	C7	H22	111.031
C5	C7	H23	111.031	C6	C4	H14	109.453
C6	C4	H15	109.453	C7	C5	H16	109.453
C7	C5	H17	109.453	H8	C1	H9	106.267
H10	C2	H11	106.250	H12	C3	H13	106.250
H14	C4	H15	106.283	H16	C5	H17	106.283
H18	C6	H19	107.804	H18	C6	H20	107.804
H19	C6	H20	107.644	H21	C7	H22	107.804
H21	C7	H23	107.804	H22	C7	H23	107.644

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-121G Charges (e)

Number	Element	Mulliken
1	C	-0.223
2	C	-0.231
3	C	-0.231
4	C	-0.191
5	C	-0.191
6	C	-0.472
7	C	-0.472
8	H	0.113
9	H	0.113
10	H	0.114
11	H	0.114
12	H	0.114
13	H	0.114
14	H	0.122
15	H	0.122
16	H	0.122
17	H	0.122
18	H	0.144
19	H	0.139
20	H	0.139
21	H	0.144
22	H	0.139
23	H	0.139

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	0.066	0.066
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.076	0.000	0.000
y	0.000	-50.122	0.000
z	0.000	0.000	-49.691

Traceless
	x	y	z
x	1.831	0.000	0.000
y	0.000	-1.239	0.000
z	0.000	0.000	-0.592

Polar
3z²-r²	-1.183
x²-y²	2.046
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	11.126	0.000	0.000
y	0.000	15.132	0.000
z	0.000	0.000	11.542

<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-121G

States and conformations

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All results from a given calculation for C7H16 (heptane)

using model chemistry: B3LYP/CEP-121G

States and conformations

All results from a given calculation for C₇H₁₆ (heptane)