CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/3-21G

	hartrees
Energy at 0K	-274.840821
Energy at 298.15K	-274.858231
Nuclear repulsion energy	306.855172

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 mPW1PW91/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3143	3000	37.87
2	A₁	3070	2931	122.13
3	A₁	3066	2927	1.04
4	A₁	3058	2920	3.18
5	A₁	3050	2912	0.08
6	A₁	1574	1502	17.01
7	A₁	1564	1493	2.99
8	A₁	1550	1480	0.15
9	A₁	1544	1474	0.05
10	A₁	1464	1397	6.81
11	A₁	1414	1350	1.26
12	A₁	1362	1300	0.00
13	A₁	1181	1127	2.05
14	A₁	1077	1028	0.42
15	A₁	1003	957	0.18
16	A₁	940	897	2.26
17	A₁	426	407	0.17
18	A₁	307	293	0.01
19	A₁	100	96	0.03
20	A₂	3143	3000	0.00
21	A₂	3111	2969	0.00
22	A₂	3084	2944	0.00
23	A₂	1569	1498	0.00
24	A₂	1381	1318	0.00
25	A₂	1371	1308	0.00
26	A₂	1283	1225	0.00
27	A₂	1079	1030	0.00
28	A₂	882	842	0.00
29	A₂	760	725	0.00
30	A₂	249	237	0.00
31	A₂	149	142	0.00
32	A₂	89	85	0.00
33	B₁	3144	3001	127.42
34	B₁	3124	2982	36.90
35	B₁	3097	2956	0.05
36	B₁	3077	2937	0.02
37	B₁	1569	1498	20.44
38	B₁	1387	1324	0.77
39	B₁	1340	1279	0.00
40	B₁	1236	1179	0.52
41	B₁	983	938	2.07
42	B₁	801	765	3.04
43	B₁	751	717	11.19
44	B₁	251	239	0.00
45	B₁	156	149	0.00
46	B₁	70	67	0.00
47	B₂	3143	3000	26.70
48	B₂	3067	2928	19.71
49	B₂	3066	2926	16.87
50	B₂	3052	2913	0.13
51	B₂	1572	1501	3.62
52	B₂	1556	1485	1.02
53	B₂	1544	1473	0.02
54	B₂	1464	1397	8.22
55	B₂	1408	1344	0.23
56	B₂	1400	1337	1.19
57	B₂	1307	1248	1.37
58	B₂	1119	1069	18.11
59	B₂	1078	1029	0.66
60	B₂	1044	997	0.03
61	B₂	896	855	3.45
62	B₂	492	470	0.08
63	B₂	249	238	0.00

Unscaled Zero Point Vibrational Energy (zpe) 48741.0 cm^-1
Scaled (by 0.9546) Zero Point Vibrational Energy (zpe) 46528.2 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 mPW1PW91/3-21G

A	B	C
0.39559	0.02421	0.02352

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

Geometric Data calculated at mPW1PW91/3-21G

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.507
C2	0.000	1.278	-0.346
C3	0.000	-1.278	-0.346
C4	0.000	2.558	0.504
C5	0.000	-2.558	0.504
C6	0.000	3.826	-0.364
C7	0.000	-3.826	-0.364
H8	-0.884	0.000	1.159
H9	0.884	0.000	1.159
H10	-0.884	1.278	-0.999
H11	0.884	1.278	-0.999
H12	0.884	-1.278	-0.999
H13	-0.884	-1.278	-0.999
H14	0.883	2.556	1.156
H15	-0.883	2.556	1.156
H16	-0.883	-2.556	1.156
H17	0.883	-2.556	1.156
H18	0.000	4.730	0.253
H19	0.887	3.849	-1.007
H20	-0.887	3.849	-1.007
H21	0.000	-4.730	0.253
H22	-0.887	-3.849	-1.007
H23	0.887	-3.849	-1.007

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		1.5367	1.5367	2.5580	2.5580	3.9234	3.9234	1.0987	1.0987	2.1640	2.1640	2.1640	2.1640	2.7810	2.7810	2.7810	2.7810	4.7368	4.2302	4.2302	4.7368	4.2302	4.2302
C2	1.5367		2.5559	1.5370	3.9292	2.5477	5.1036	2.1637	2.1637	1.0987	1.0987	2.7823	2.7823	2.1612	2.1612	4.2114	4.2114	3.5038	2.7989	2.7989	6.0379	5.2451	5.2451
C3	1.5367	2.5559		3.9292	1.5370	5.1036	2.5477	2.1637	2.1637	2.7823	2.7823	1.0987	1.0987	4.2114	4.2114	2.1612	2.1612	6.0379	5.2451	5.2451	3.5038	2.7989	2.7989
C4	2.5580	1.5370	3.9292		5.1160	1.5363	6.4423	2.7845	2.7845	2.1631	2.1631	4.2140	4.2140	1.0977	1.0977	5.2303	5.2303	2.1865	2.1765	2.1765	7.2923	6.6425	6.6425
C5	2.5580	3.9292	1.5370	5.1160		6.4423	1.5363	2.7845	2.7845	4.2140	4.2140	2.1631	2.1631	5.2303	5.2303	1.0977	1.0977	7.2923	6.6425	6.6425	2.1865	2.1765	2.1765
C6	3.9234	2.5477	5.1036	1.5363	6.4423		7.6512	4.2113	4.2113	2.7702	2.7702	5.2187	5.2187	2.1684	2.1684	6.6191	6.6191	1.0949	1.0957	1.0957	8.5778	7.7527	7.7527
C7	3.9234	5.1036	2.5477	6.4423	1.5363	7.6512		4.2113	4.2113	5.2187	5.2187	2.7702	2.7702	6.6191	6.6191	2.1684	2.1684	8.5778	7.7527	7.7527	1.0949	1.0957	1.0957
H8	1.0987	2.1637	2.1637	2.7845	2.7845	4.2113	4.2113		1.7684	2.5081	3.0687	3.0687	2.5081	3.1074	2.5558	2.5558	3.1074	4.8964	4.7585	4.4167	4.8964	4.4167	4.7585
H9	1.0987	2.1637	2.1637	2.7845	2.7845	4.2113	4.2113	1.7684		3.0687	2.5081	2.5081	3.0687	2.5558	3.1074	3.1074	2.5558	4.8964	4.4167	4.7585	4.8964	4.7585	4.4167
H10	2.1640	1.0987	2.7823	2.1631	4.2140	2.7702	5.2187	2.5081	3.0687		1.7679	3.1082	2.5565	3.0659	2.5053	4.3983	4.7400	3.7769	3.1218	2.5711	6.2007	5.1276	5.4247
H11	2.1640	1.0987	2.7823	2.1631	4.2140	2.7702	5.2187	3.0687	2.5081	1.7679		2.5565	3.1082	2.5053	3.0659	4.7400	4.3983	3.7769	2.5711	3.1218	6.2007	5.4247	5.1276
H12	2.1640	2.7823	1.0987	4.2140	2.1631	5.2187	2.7702	3.0687	2.5081	3.1082	2.5565		1.7679	4.3983	4.7400	3.0659	2.5053	6.2007	5.1276	5.4247	3.7769	3.1218	2.5711
H13	2.1640	2.7823	1.0987	4.2140	2.1631	5.2187	2.7702	2.5081	3.0687	2.5565	3.1082	1.7679		4.7400	4.3983	2.5053	3.0659	6.2007	5.4247	5.1276	3.7769	2.5711	3.1218
H14	2.7810	2.1612	4.2114	1.0977	5.2303	2.1684	6.6191	3.1074	2.5558	3.0659	2.5053	4.3983	4.7400		1.7664	5.4082	5.1116	2.5144	2.5201	3.0796	7.3945	6.9883	6.7604
H15	2.7810	2.1612	4.2114	1.0977	5.2303	2.1684	6.6191	2.5558	3.1074	2.5053	3.0659	4.7400	4.3983	1.7664		5.1116	5.4082	2.5144	3.0796	2.5201	7.3945	6.7604	6.9883
H16	2.7810	4.2114	2.1612	5.2303	1.0977	6.6191	2.1684	2.5558	3.1074	4.3983	4.7400	3.0659	2.5053	5.4082	5.1116		1.7664	7.3945	6.9883	6.7604	2.5144	2.5201	3.0796
H17	2.7810	4.2114	2.1612	5.2303	1.0977	6.6191	2.1684	3.1074	2.5558	4.7400	4.3983	2.5053	3.0659	5.1116	5.4082	1.7664		7.3945	6.7604	6.9883	2.5144	3.0796	2.5201
H18	4.7368	3.5038	6.0379	2.1865	7.2923	1.0949	8.5778	4.8964	4.8964	3.7769	3.7769	6.2007	6.2007	2.5144	2.5144	7.3945	7.3945		1.7749	1.7749	9.4600	8.7166	8.7166
H19	4.2302	2.7989	5.2451	2.1765	6.6425	1.0957	7.7527	4.7585	4.4167	3.1218	2.5711	5.1276	5.4247	2.5201	3.0796	6.9883	6.7604	1.7749		1.7736	8.7166	7.9003	7.6986
H20	4.2302	2.7989	5.2451	2.1765	6.6425	1.0957	7.7527	4.4167	4.7585	2.5711	3.1218	5.4247	5.1276	3.0796	2.5201	6.7604	6.9883	1.7749	1.7736		8.7166	7.6986	7.9003
H21	4.7368	6.0379	3.5038	7.2923	2.1865	8.5778	1.0949	4.8964	4.8964	6.2007	6.2007	3.7769	3.7769	7.3945	7.3945	2.5144	2.5144	9.4600	8.7166	8.7166		1.7749	1.7749
H22	4.2302	5.2451	2.7989	6.6425	2.1765	7.7527	1.0957	4.4167	4.7585	5.1276	5.4247	3.1218	2.5711	6.9883	6.7604	2.5201	3.0796	8.7166	7.9003	7.6986	1.7749		1.7736
H23	4.2302	5.2451	2.7989	6.6425	2.1765	7.7527	1.0957	4.7585	4.4167	5.4247	5.1276	2.5711	3.1218	6.7604	6.9883	3.0796	2.5201	8.7166	7.6986	7.9003	1.7749	1.7736

picture of heptane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	112.655	C1	C2	H10	109.269
C1	C2	H11	109.269	C1	C3	C5	112.655
C1	C3	H12	109.269	C1	C3	H13	109.269
C2	C1	C3	112.536	C2	C1	H8	109.245
C2	C1	H9	109.245	C2	C4	C6	111.987
C2	C4	H14	109.091	C2	C4	H15	109.091
C3	C1	H8	109.245	C3	C1	H9	109.245
C3	C5	C7	111.987	C3	C5	H16	109.091
C3	C5	H17	109.091	C4	C2	H10	109.181
C4	C2	H11	109.181	C4	C6	H18	111.294
C4	C6	H19	110.453	C4	C6	H20	110.453
C5	C3	H12	109.181	C5	C3	H13	109.181
C5	C7	H21	111.294	C5	C7	H22	110.453
C5	C7	H23	110.453	C6	C4	H14	109.700
C6	C4	H15	109.700	C7	C5	H16	109.700
C7	C5	H17	109.700	H8	C1	H9	107.179
H10	C2	H11	107.134	H12	C3	H13	107.134
H14	C4	H15	107.147	H16	C5	H17	107.147
H18	C6	H19	108.236	H18	C6	H20	108.236
H19	C6	H20	108.065	H21	C7	H22	108.236
H21	C7	H23	108.236	H22	C7	H23	108.065

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.418
2	C	-0.411
3	C	-0.411
4	C	-0.438
5	C	-0.438
6	C	-0.624
7	C	-0.624
8	H	0.209
9	H	0.209
10	H	0.209
11	H	0.209
12	H	0.209
13	H	0.209
14	H	0.212
15	H	0.212
16	H	0.212
17	H	0.212
18	H	0.211
19	H	0.210
20	H	0.210
21	H	0.211
22	H	0.210
23	H	0.210

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	0.023	0.023
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.224	0.000	0.000
y	0.000	-48.562	0.000
z	0.000	0.000	-48.213

Traceless
	x	y	z
x	1.163	0.000	0.000
y	0.000	-0.843	0.000
z	0.000	0.000	-0.320

Polar
3z²-r²	-0.640
x²-y²	1.337
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	9.468	0.000	0.000
y	0.000	13.000	0.000
z	0.000	0.000	9.657

<r²> (average value of r²) Å²

<r²>	475.182
(<r²>)^1/2	21.799

All results from a given calculation for C₇H₁₆ (heptane)

using model chemistry: mPW1PW91/3-21G

States and conformations

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All results from a given calculation for C7H16 (heptane)

using model chemistry: mPW1PW91/3-21G

States and conformations

All results from a given calculation for C₇H₁₆ (heptane)