CCCBDB calculation results Page

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

Energy calculated at B3LYPultrafine/cc-pVTZ

	hartrees
Energy at 0K	-276.503575
Energy at 298.15K	-276.520782
HF Energy	-276.503575
Nuclear repulsion energy	307.330559

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 B3LYPultrafine/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3083	2980	52.63
2	A₁	3020	2920	46.28
3	A₁	3011	2911	131.52
4	A₁	2999	2899	6.46
5	A₁	2992	2893	0.42
6	A₁	1518	1467	10.13
7	A₁	1504	1454	0.66
8	A₁	1491	1441	0.05
9	A₁	1487	1437	0.00
10	A₁	1416	1369	2.47
11	A₁	1399	1353	0.67
12	A₁	1325	1281	0.04
13	A₁	1158	1119	0.73
14	A₁	1063	1028	0.55
15	A₁	993	960	0.01
16	A₁	918	887	1.05
17	A₁	417	403	0.03
18	A₁	301	291	0.00
19	A₁	99	96	0.00
20	A₂	3078	2975	0.00
21	A₂	3038	2937	0.00
22	A₂	3012	2912	0.00
23	A₂	1501	1451	0.00
24	A₂	1334	1289	0.00
25	A₂	1328	1284	0.00
26	A₂	1246	1204	0.00
27	A₂	1031	996	0.00
28	A₂	849	820	0.00
29	A₂	739	715	0.00
30	A₂	243	235	0.00
31	A₂	139	135	0.00
32	A₂	75	73	0.00
33	B₁	3078	2976	138.32
34	B₁	3050	2948	100.13
35	B₁	3025	2924	0.14
36	B₁	3006	2906	0.08
37	B₁	1501	1451	13.22
38	B₁	1340	1295	0.75
39	B₁	1296	1253	0.17
40	B₁	1209	1169	0.03
41	B₁	941	910	0.55
42	B₁	775	749	1.11
43	B₁	732	708	5.14
44	B₁	245	237	0.00
45	B₁	144	139	0.00
46	B₁	62	60	0.00
47	B₂	3083	2980	35.13
48	B₂	3020	2919	48.46
49	B₂	3007	2907	0.02
50	B₂	2992	2892	0.01
51	B₂	1512	1462	0.92
52	B₂	1497	1447	1.30
53	B₂	1486	1437	0.21
54	B₂	1417	1370	1.10
55	B₂	1400	1353	0.84
56	B₂	1373	1328	1.84
57	B₂	1266	1224	2.07
58	B₂	1090	1054	3.12
59	B₂	1064	1028	0.08
60	B₂	1034	1000	0.26
61	B₂	881	851	1.81
62	B₂	481	465	0.10
63	B₂	244	236	0.00

Unscaled Zero Point Vibrational Energy (zpe) 47528.3 cm^-1
Scaled (by 0.9667) Zero Point Vibrational Energy (zpe) 45945.6 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 B3LYPultrafine/cc-pVTZ

A	B	C
0.40540	0.02411	0.02344

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

Geometric Data calculated at B3LYPultrafine/cc-pVTZ

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.493
C2	0.000	1.280	-0.343
C3	0.000	-1.280	-0.343
C4	0.000	2.561	0.493
C5	0.000	-2.561	0.493
C6	0.000	3.834	-0.351
C7	0.000	-3.834	-0.351
H8	-0.875	0.000	1.152
H9	0.875	0.000	1.152
H10	-0.874	1.281	-1.003
H11	0.874	1.281	-1.003
H12	0.874	-1.281	-1.003
H13	-0.874	-1.281	-1.003
H14	0.874	2.560	1.151
H15	-0.874	2.560	1.151
H16	-0.874	-2.560	1.151
H17	0.874	-2.560	1.151
H18	0.000	4.728	0.274
H19	0.881	3.880	-0.996
H20	-0.881	3.880	-0.996
H21	0.000	-4.728	0.274
H22	-0.881	-3.880	-0.996
H23	0.881	-3.880	-0.996

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		1.5290	1.5290	2.5608	2.5608	3.9261	3.9261	1.0952	1.0952	2.1550	2.1550	2.1550	2.1550	2.7843	2.7843	2.7843	2.7843	4.7335	4.2485	4.2485	4.7335	4.2485	4.2485
C2	1.5290		2.5603	1.5293	3.9308	2.5541	5.1144	2.1541	2.1541	1.0953	1.0953	2.7859	2.7859	2.1531	2.1531	4.2126	4.2126	3.5030	2.8218	2.8218	6.0402	5.2757	5.2757
C3	1.5290	2.5603		3.9308	1.5293	5.1144	2.5541	2.1541	2.1541	2.7859	2.7859	1.0953	1.0953	4.2126	4.2126	2.1531	2.1531	6.0402	5.2757	5.2757	3.5030	2.8218	2.8218
C4	2.5608	1.5293	3.9308		5.1216	1.5279	6.4505	2.7852	2.7852	2.1536	2.1536	4.2147	4.2147	1.0943	1.0943	5.2367	5.2367	2.1787	2.1754	2.1754	7.2925	6.6693	6.6693
C5	2.5608	3.9308	1.5293	5.1216		6.4505	1.5279	2.7852	2.7852	4.2147	4.2147	2.1536	2.1536	5.2367	5.2367	1.0943	1.0943	7.2925	6.6693	6.6693	2.1787	2.1754	2.1754
C6	3.9261	2.5541	5.1144	1.5279	6.4505		7.6684	4.2104	4.2104	2.7759	2.7759	5.2305	5.2305	2.1552	2.1552	6.6266	6.6266	1.0910	1.0921	1.0921	8.5855	7.7914	7.7914
C7	3.9261	5.1144	2.5541	6.4505	1.5279	7.6684		4.2104	4.2104	5.2305	5.2305	2.7759	2.7759	6.6266	6.6266	2.1552	2.1552	8.5855	7.7914	7.7914	1.0910	1.0921	1.0921
H8	1.0952	2.1541	2.1541	2.7852	2.7852	4.2104	4.2104		1.7490	2.5073	3.0570	3.0570	2.5073	3.1004	2.5603	2.5603	3.1004	4.8883	4.7699	4.4353	4.8883	4.4353	4.7699
H9	1.0952	2.1541	2.1541	2.7852	2.7852	4.2104	4.2104	1.7490		3.0570	2.5073	2.5073	3.0570	2.5603	3.1004	3.1004	2.5603	4.8883	4.4353	4.7699	4.8883	4.7699	4.4353
H10	2.1550	1.0953	2.7859	2.1536	4.2147	2.7759	5.2305	2.5073	3.0570		1.7489	3.1027	2.5628	3.0549	2.5051	4.4043	4.7387	3.7783	3.1362	2.5990	6.2058	5.1618	5.4520
H11	2.1550	1.0953	2.7859	2.1536	4.2147	2.7759	5.2305	3.0570	2.5073	1.7489		2.5628	3.1027	2.5051	3.0549	4.7387	4.4043	3.7783	2.5990	3.1362	6.2058	5.4520	5.1618
H12	2.1550	2.7859	1.0953	4.2147	2.1536	5.2305	2.7759	3.0570	2.5073	3.1027	2.5628		1.7489	4.4043	4.7387	3.0549	2.5051	6.2058	5.1618	5.4520	3.7783	3.1362	2.5990
H13	2.1550	2.7859	1.0953	4.2147	2.1536	5.2305	2.7759	2.5073	3.0570	2.5628	3.1027	1.7489		4.7387	4.4043	2.5051	3.0549	6.2058	5.4520	5.1618	3.7783	2.5990	3.1362
H14	2.7843	2.1531	4.2126	1.0943	5.2367	2.1552	6.6266	3.1004	2.5603	3.0549	2.5051	4.4043	4.7387		1.7479	5.4107	5.1206	2.4970	2.5203	3.0709	7.3932	7.0122	6.7891
H15	2.7843	2.1531	4.2126	1.0943	5.2367	2.1552	6.6266	2.5603	3.1004	2.5051	3.0549	4.7387	4.4043	1.7479		5.1206	5.4107	2.4970	3.0709	2.5203	7.3932	6.7891	7.0122
H16	2.7843	4.2126	2.1531	5.2367	1.0943	6.6266	2.1552	2.5603	3.1004	4.4043	4.7387	3.0549	2.5051	5.4107	5.1206		1.7479	7.3932	7.0122	6.7891	2.4970	2.5203	3.0709
H17	2.7843	4.2126	2.1531	5.2367	1.0943	6.6266	2.1552	3.1004	2.5603	4.7387	4.4043	2.5051	3.0549	5.1206	5.4107	1.7479		7.3932	6.7891	7.0122	2.4970	3.0709	2.5203
H18	4.7335	3.5030	6.0402	2.1787	7.2925	1.0910	8.5855	4.8883	4.8883	3.7783	3.7783	6.2058	6.2058	2.4970	2.4970	7.3932	7.3932		1.7623	1.7623	9.4569	8.7464	8.7464
H19	4.2485	2.8218	5.2757	2.1754	6.6693	1.0921	7.7914	4.7699	4.4353	3.1362	2.5990	5.1618	5.4520	2.5203	3.0709	7.0122	6.7891	1.7623		1.7613	8.7464	7.9582	7.7608
H20	4.2485	2.8218	5.2757	2.1754	6.6693	1.0921	7.7914	4.4353	4.7699	2.5990	3.1362	5.4520	5.1618	3.0709	2.5203	6.7891	7.0122	1.7623	1.7613		8.7464	7.7608	7.9582
H21	4.7335	6.0402	3.5030	7.2925	2.1787	8.5855	1.0910	4.8883	4.8883	6.2058	6.2058	3.7783	3.7783	7.3932	7.3932	2.4970	2.4970	9.4569	8.7464	8.7464		1.7623	1.7623
H22	4.2485	5.2757	2.8218	6.6693	2.1754	7.7914	1.0921	4.4353	4.7699	5.1618	5.4520	3.1362	2.5990	7.0122	6.7891	2.5203	3.0709	8.7464	7.9582	7.7608	1.7623		1.7613
H23	4.2485	5.2757	2.8218	6.6693	2.1754	7.7914	1.0921	4.7699	4.4353	5.4520	5.1618	2.5990	3.1362	6.7891	7.0122	3.0709	2.5203	8.7464	7.7608	7.9582	1.7623	1.7613

picture of heptane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	113.716	C1	C2	H10	109.283
C1	C2	H11	109.283	C1	C3	C5	113.716
C1	C3	H12	109.283	C1	C3	H13	109.283
C2	C1	C3	113.699	C2	C1	H8	109.222
C2	C1	H9	109.222	C2	C4	C6	113.324
C2	C4	H14	109.182	C2	C4	H15	109.182
C3	C1	H8	109.222	C3	C1	H9	109.222
C3	C5	C7	113.324	C3	C5	H16	109.182
C3	C5	H17	109.182	C4	C2	H10	109.160
C4	C2	H11	109.160	C4	C6	H18	111.505
C4	C6	H19	111.173	C4	C6	H20	111.173
C5	C3	H12	109.160	C5	C3	H13	109.160
C5	C7	H21	111.505	C5	C7	H22	111.173
C5	C7	H23	111.173	C6	C4	H14	109.444
C6	C4	H15	109.444	C7	C5	H16	109.444
C7	C5	H17	109.444	H8	C1	H9	105.968
H10	C2	H11	105.948	H12	C3	H13	105.948
H14	C4	H15	106.004	H16	C5	H17	106.004
H18	C6	H19	107.653	H18	C6	H20	107.653
H19	C6	H20	107.491	H21	C7	H22	107.653
H21	C7	H23	107.653	H22	C7	H23	107.491

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.150
2	C	-0.144
3	C	-0.144
4	C	-0.151
5	C	-0.151
6	C	-0.305
7	C	-0.305
8	H	0.078
9	H	0.078
10	H	0.078
11	H	0.078
12	H	0.078
13	H	0.078
14	H	0.083
15	H	0.083
16	H	0.083
17	H	0.083
18	H	0.097
19	H	0.089
20	H	0.089
21	H	0.097
22	H	0.089
23	H	0.089

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	0.086	0.086
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.001	0.000	0.000
y	0.000	-50.396	0.000
z	0.000	0.000	-49.637

Traceless
	x	y	z
x	2.015	0.000	0.000
y	0.000	-1.577	0.000
z	0.000	0.000	-0.439

Polar
3z²-r²	-0.877
x²-y²	2.395
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	11.166	0.000	0.000
y	0.000	16.128	0.000
z	0.000	0.000	11.873

<r²> (average value of r²) Å²

<r²>	477.435
(<r²>)^1/2	21.850

All results from a given calculation for C₇H₁₆ (heptane)

using model chemistry: B3LYPultrafine/cc-pVTZ

States and conformations

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All results from a given calculation for C7H16 (heptane)

using model chemistry: B3LYPultrafine/cc-pVTZ

States and conformations

All results from a given calculation for C₇H₁₆ (heptane)