CCCBDB calculation results Page

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

Energy calculated at B3PW91/6-31G

	hartrees
Energy at 0K	-276.238583
Energy at 298.15K	-276.255890
Nuclear repulsion energy	306.390959

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 B3PW91/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3131	2999	53.65
2	A₁	3045	2916	26.33
3	A₁	3037	2908	160.31
4	A₁	3025	2897	7.86
5	A₁	3018	2891	0.10
6	A₁	1557	1492	13.84
7	A₁	1545	1479	1.11
8	A₁	1536	1471	0.00
9	A₁	1530	1466	0.01
10	A₁	1456	1395	4.53
11	A₁	1419	1359	0.79
12	A₁	1356	1299	0.00
13	A₁	1182	1132	1.57
14	A₁	1101	1054	0.55
15	A₁	1019	976	0.03
16	A₁	942	902	2.11
17	A₁	423	405	0.11
18	A₁	307	294	0.01
19	A₁	100	95	0.01
20	A₂	3127	2995	0.00
21	A₂	3081	2951	0.00
22	A₂	3053	2924	0.00
23	A₂	1542	1477	0.00
24	A₂	1357	1300	0.00
25	A₂	1347	1290	0.00
26	A₂	1272	1218	0.00
27	A₂	1058	1013	0.00
28	A₂	877	840	0.00
29	A₂	761	729	0.00
30	A₂	238	228	0.00
31	A₂	143	137	0.00
32	A₂	82	78	0.00
33	B₁	3128	2995	140.20
34	B₁	3094	2963	110.25
35	B₁	3066	2936	0.47
36	B₁	3046	2917	0.01
37	B₁	1542	1477	18.39
38	B₁	1362	1304	0.79
39	B₁	1321	1265	0.04
40	B₁	1238	1185	0.22
41	B₁	971	930	1.49
42	B₁	801	767	2.39
43	B₁	753	721	8.63
44	B₁	240	230	0.00
45	B₁	148	142	0.00
46	B₁	67	64	0.00
47	B₂	3131	2998	35.26
48	B₂	3044	2916	53.28
49	B₂	3034	2905	0.26
50	B₂	3019	2891	0.02
51	B₂	1552	1486	1.45
52	B₂	1539	1474	3.00
53	B₂	1530	1465	0.11
54	B₂	1456	1395	5.37
55	B₂	1415	1355	0.75
56	B₂	1400	1341	1.41
57	B₂	1300	1245	0.00
58	B₂	1120	1073	9.78
59	B₂	1098	1051	2.22
60	B₂	1069	1024	0.01
61	B₂	902	864	3.11
62	B₂	490	470	0.07
63	B₂	247	237	0.00

Unscaled Zero Point Vibrational Energy (zpe) 48392.4 cm^-1
Scaled (by 0.9577) Zero Point Vibrational Energy (zpe) 46345.4 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 B3PW91/6-31G

A	B	C
0.40110	0.02402	0.02335

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

Geometric Data calculated at B3PW91/6-31G

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.496
C2	0.000	1.283	-0.346
C3	0.000	-1.283	-0.346
C4	0.000	2.566	0.496
C5	0.000	-2.566	0.496
C6	0.000	3.841	-0.353
C7	0.000	-3.841	-0.353
H8	-0.880	0.000	1.158
H9	0.880	0.000	1.158
H10	-0.880	1.284	-1.008
H11	0.880	1.284	-1.008
H12	0.880	-1.284	-1.008
H13	-0.880	-1.284	-1.008
H14	0.879	2.564	1.157
H15	-0.879	2.564	1.157
H16	-0.879	-2.564	1.157
H17	0.879	-2.564	1.157
H18	0.000	4.741	0.274
H19	0.885	3.884	-1.000
H20	-0.885	3.884	-1.000
H21	0.000	-4.741	0.274
H22	-0.885	-3.884	-1.000
H23	0.885	-3.884	-1.000

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		1.5342	1.5342	2.5662	2.5662	3.9339	3.9339	1.1011	1.1011	2.1641	2.1641	2.1641	2.1641	2.7897	2.7897	2.7897	2.7897	4.7460	4.2555	4.2555	4.7460	4.2555	4.2555
C2	1.5342		2.5653	1.5347	3.9397	2.5586	5.1239	2.1634	2.1634	1.1011	1.1011	2.7926	2.7926	2.1616	2.1616	4.2221	4.2221	3.5131	2.8249	2.8249	6.0552	5.2830	5.2830
C3	1.5342	2.5653		3.9397	1.5347	5.1239	2.5586	2.1634	2.1634	2.7926	2.7926	1.1011	1.1011	4.2221	4.2221	2.1616	2.1616	6.0552	5.2830	5.2830	3.5131	2.8249	2.8249
C4	2.5662	1.5347	3.9397		5.1323	1.5316	6.4634	2.7925	2.7925	2.1631	2.1631	4.2256	4.2256	1.1001	1.1001	5.2465	5.2465	2.1859	2.1811	2.1811	7.3103	6.6805	6.6805
C5	2.5662	3.9397	1.5347	5.1323		6.4634	1.5316	2.7925	2.7925	4.2256	4.2256	2.1631	2.1631	5.2465	5.2465	1.1001	1.1001	7.3103	6.6805	6.6805	2.1859	2.1811	2.1811
C6	3.9339	2.5586	5.1239	1.5316	6.4634		7.6825	4.2204	4.2204	2.7829	2.7829	5.2411	5.2411	2.1644	2.1644	6.6390	6.6390	1.0961	1.0972	1.0972	8.6048	7.8031	7.8031
C7	3.9339	5.1239	2.5586	6.4634	1.5316	7.6825		4.2204	4.2204	5.2411	5.2411	2.7829	2.7829	6.6390	6.6390	2.1644	2.1644	8.6048	7.8031	7.8031	1.0961	1.0972	1.0972
H8	1.1011	2.1634	2.1634	2.7925	2.7925	4.2204	4.2204		1.7600	2.5175	3.0716	3.0716	2.5175	3.1092	2.5637	2.5637	3.1092	4.9021	4.7811	4.4433	4.9021	4.4433	4.7811
H9	1.1011	2.1634	2.1634	2.7925	2.7925	4.2204	4.2204	1.7600		3.0716	2.5175	2.5175	3.0716	2.5637	3.1092	3.1092	2.5637	4.9021	4.4433	4.7811	4.9021	4.7811	4.4433
H10	2.1641	1.1011	2.7926	2.1631	4.2256	2.7829	5.2411	2.5175	3.0716		1.7598	3.1127	2.5674	3.0690	2.5149	4.4146	4.7522	3.7904	3.1431	2.6007	6.2218	5.1681	5.4612
H11	2.1641	1.1011	2.7926	2.1631	4.2256	2.7829	5.2411	3.0716	2.5175	1.7598		2.5674	3.1127	2.5149	3.0690	4.7522	4.4146	3.7904	2.6007	3.1431	6.2218	5.4612	5.1681
H12	2.1641	2.7926	1.1011	4.2256	2.1631	5.2411	2.7829	3.0716	2.5175	3.1127	2.5674		1.7598	4.4146	4.7522	3.0690	2.5149	6.2218	5.1681	5.4612	3.7904	3.1431	2.6007
H13	2.1641	2.7926	1.1011	4.2256	2.1631	5.2411	2.7829	2.5175	3.0716	2.5674	3.1127	1.7598		4.7522	4.4146	2.5149	3.0690	6.2218	5.4612	5.1681	3.7904	2.6007	3.1431
H14	2.7897	2.1616	4.2221	1.1001	5.2465	2.1644	6.6390	3.1092	2.5637	3.0690	2.5149	4.4146	4.7522		1.7583	5.4206	5.1275	2.5085	2.5289	3.0835	7.4100	7.0244	6.7992
H15	2.7897	2.1616	4.2221	1.1001	5.2465	2.1644	6.6390	2.5637	3.1092	2.5149	3.0690	4.7522	4.4146	1.7583		5.1275	5.4206	2.5085	3.0835	2.5289	7.4100	6.7992	7.0244
H16	2.7897	4.2221	2.1616	5.2465	1.1001	6.6390	2.1644	2.5637	3.1092	4.4146	4.7522	3.0690	2.5149	5.4206	5.1275		1.7583	7.4100	7.0244	6.7992	2.5085	2.5289	3.0835
H17	2.7897	4.2221	2.1616	5.2465	1.1001	6.6390	2.1644	3.1092	2.5637	4.7522	4.4146	2.5149	3.0690	5.1275	5.4206	1.7583		7.4100	6.7992	7.0244	2.5085	3.0835	2.5289
H18	4.7460	3.5131	6.0552	2.1859	7.3103	1.0961	8.6048	4.9021	4.9021	3.7904	3.7904	6.2218	6.2218	2.5085	2.5085	7.4100	7.4100		1.7715	1.7715	9.4815	8.7635	8.7635
H19	4.2555	2.8249	5.2830	2.1811	6.6805	1.0972	7.8031	4.7811	4.4433	3.1431	2.6007	5.1681	5.4612	2.5289	3.0835	7.0244	6.7992	1.7715		1.7704	8.7635	7.9680	7.7688
H20	4.2555	2.8249	5.2830	2.1811	6.6805	1.0972	7.8031	4.4433	4.7811	2.6007	3.1431	5.4612	5.1681	3.0835	2.5289	6.7992	7.0244	1.7715	1.7704		8.7635	7.7688	7.9680
H21	4.7460	6.0552	3.5131	7.3103	2.1859	8.6048	1.0961	4.9021	4.9021	6.2218	6.2218	3.7904	3.7904	7.4100	7.4100	2.5085	2.5085	9.4815	8.7635	8.7635		1.7715	1.7715
H22	4.2555	5.2830	2.8249	6.6805	2.1811	7.8031	1.0972	4.4433	4.7811	5.1681	5.4612	3.1431	2.6007	7.0244	6.7992	2.5289	3.0835	8.7635	7.9680	7.7688	1.7715		1.7704
H23	4.2555	5.2830	2.8249	6.6805	2.1811	7.8031	1.0972	4.7811	4.4433	5.4612	5.1681	2.6007	3.1431	6.7992	7.0244	3.0835	2.5289	8.7635	7.7688	7.9680	1.7715	1.7704

picture of heptane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	113.479	C1	C2	H10	109.308
C1	C2	H11	109.308	C1	C3	C5	113.479
C1	C3	H12	109.308	C1	C3	H13	109.308
C2	C1	C3	113.450	C2	C1	H8	109.256
C2	C1	H9	109.256	C2	C4	C6	113.115
C2	C4	H14	109.131	C2	C4	H15	109.131
C3	C1	H8	109.256	C3	C1	H9	109.256
C3	C5	C7	113.115	C3	C5	H16	109.131
C3	C5	H17	109.131	C4	C2	H10	109.195
C4	C2	H11	109.195	C4	C6	H18	111.506
C4	C6	H19	111.058	C4	C6	H20	111.058
C5	C3	H12	109.195	C5	C3	H13	109.195
C5	C7	H21	111.506	C5	C7	H22	111.058
C5	C7	H23	111.058	C6	C4	H14	109.564
C6	C4	H15	109.564	C7	C5	H16	109.564
C7	C5	H17	109.564	H8	C1	H9	106.107
H10	C2	H11	106.092	H12	C3	H13	106.092
H14	C4	H15	106.092	H16	C5	H17	106.092
H18	C6	H19	107.738	H18	C6	H20	107.738
H19	C6	H20	107.566	H21	C7	H22	107.738
H21	C7	H23	107.738	H22	C7	H23	107.566

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G Charges (e)

Number	Element	Mulliken
1	C	-0.295
2	C	-0.288
3	C	-0.288
4	C	-0.298
5	C	-0.298
6	C	-0.477
7	C	-0.477
8	H	0.148
9	H	0.148
10	H	0.147
11	H	0.147
12	H	0.147
13	H	0.147
14	H	0.151
15	H	0.151
16	H	0.151
17	H	0.151
18	H	0.156
19	H	0.156
20	H	0.156
21	H	0.156
22	H	0.156
23	H	0.156

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	0.041	0.041
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.247	0.000	0.000
y	0.000	-48.529	0.000
z	0.000	0.000	-48.218

Traceless
	x	y	z
x	1.127	0.000	0.000
y	0.000	-0.797	0.000
z	0.000	0.000	-0.330

Polar
3z²-r²	-0.660
x²-y²	1.282
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	10.017	0.000	0.000
y	0.000	13.474	0.000
z	0.000	0.000	10.221

<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: B3PW91/6-31G

States and conformations

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All results from a given calculation for C7H16 (heptane)

using model chemistry: B3PW91/6-31G

States and conformations

All results from a given calculation for C₇H₁₆ (heptane)