CCCBDB calculation results Page

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

Energy calculated at HF/6-311G*

	hartrees
Energy at 0K	-274.449913
Energy at 298.15K	-274.467606
Nuclear repulsion energy	308.026177

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 HF/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3228	2919	106.37
2	A₁	3172	2869	1.18
3	A₁	3168	2865	239.46
4	A₁	3158	2856	4.89
5	A₁	3152	2851	0.03
6	A₁	1646	1488	9.25
7	A₁	1635	1478	0.51
8	A₁	1622	1467	0.24
9	A₁	1619	1464	0.01
10	A₁	1554	1405	2.54
11	A₁	1539	1392	0.17
12	A₁	1439	1302	0.01
13	A₁	1251	1132	0.62
14	A₁	1134	1026	0.49
15	A₁	1065	963	0.01
16	A₁	983	889	0.67
17	A₁	449	406	0.00
18	A₁	320	289	0.00
19	A₁	108	97	0.00
20	A₂	3228	2920	0.00
21	A₂	3193	2887	0.00
22	A₂	3167	2864	0.00
23	A₂	1633	1476	0.00
24	A₂	1455	1316	0.00
25	A₂	1444	1306	0.00
26	A₂	1353	1224	0.00
27	A₂	1110	1004	0.00
28	A₂	913	826	0.00
29	A₂	786	711	0.00
30	A₂	266	240	0.00
31	A₂	153	139	0.00
32	A₂	79	72	0.00
33	B₁	3230	2921	325.95
34	B₁	3208	2901	69.72
35	B₁	3178	2874	0.42
36	B₁	3163	2861	0.04
37	B₁	1633	1477	13.32
38	B₁	1461	1322	0.89
39	B₁	1409	1274	0.33
40	B₁	1313	1188	0.00
41	B₁	1015	918	0.30
42	B₁	829	750	0.62
43	B₁	778	703	3.24
44	B₁	269	243	0.00
45	B₁	153	139	0.00
46	B₁	70	64	0.00
47	B₂	3228	2919	55.20
48	B₂	3171	2867	55.98
49	B₂	3163	2860	12.07
50	B₂	3150	2849	1.25
51	B₂	1641	1484	0.81
52	B₂	1627	1471	0.81
53	B₂	1618	1463	0.28
54	B₂	1560	1411	0.41
55	B₂	1551	1403	1.40
56	B₂	1498	1355	1.67
57	B₂	1371	1240	3.04
58	B₂	1176	1064	1.67
59	B₂	1135	1027	0.01
60	B₂	1103	998	0.25
61	B₂	942	852	1.43
62	B₂	515	466	0.09
63	B₂	264	239	0.00

Unscaled Zero Point Vibrational Energy (zpe) 50721.0 cm^-1
Scaled (by 0.9044) Zero Point Vibrational Energy (zpe) 45872.1 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 HF/6-311G*

A	B	C
0.40702	0.02420	0.02353

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

Geometric Data calculated at HF/6-311G*

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.494
C2	0.000	1.277	-0.345
C3	0.000	-1.277	-0.345
C4	0.000	2.555	0.493
C5	0.000	-2.555	0.493
C6	0.000	3.827	-0.351
C7	0.000	-3.827	-0.351
H8	-0.870	0.000	1.150
H9	0.870	0.000	1.150
H10	-0.870	1.279	-1.000
H11	0.870	1.279	-1.000
H12	0.870	-1.279	-1.000
H13	-0.870	-1.279	-1.000
H14	0.869	2.558	1.148
H15	-0.869	2.558	1.148
H16	-0.869	-2.558	1.148
H17	0.869	-2.558	1.148
H18	0.000	4.716	0.272
H19	0.876	3.876	-0.992
H20	-0.876	3.876	-0.992
H21	0.000	-4.716	0.272
H22	-0.876	-3.876	-0.992
H23	0.876	-3.876	-0.992

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		1.5282	1.5282	2.5554	2.5554	3.9195	3.9195	1.0890	1.0890	2.1504	2.1504	2.1504	2.1504	2.7794	2.7794	2.7794	2.7794	4.7217	4.2422	4.2422	4.7217	4.2422	4.2422
C2	1.5282		2.5546	1.5283	3.9233	2.5499	5.1045	2.1496	2.1496	1.0890	1.0890	2.7782	2.7782	2.1500	2.1500	4.2061	4.2061	3.4939	2.8174	2.8174	6.0253	5.2668	5.2668
C3	1.5282	2.5546		3.9233	1.5283	5.1045	2.5499	2.1496	2.1496	2.7782	2.7782	1.0890	1.0890	4.2061	4.2061	2.1500	2.1500	6.0253	5.2668	5.2668	3.4939	2.8174	2.8174
C4	2.5554	1.5283	3.9233		5.1108	1.5267	6.4383	2.7780	2.7780	2.1488	2.1488	4.2055	4.2055	1.0881	1.0881	5.2277	5.2277	2.1723	2.1716	2.1716	7.2752	6.6582	6.6582
C5	2.5554	3.9233	1.5283	5.1108		6.4383	1.5267	2.7780	2.7780	4.2055	4.2055	2.1488	2.1488	5.2277	5.2277	1.0881	1.0881	7.2752	6.6582	6.6582	2.1723	2.1716	2.1716
C6	3.9195	2.5499	5.1045	1.5267	6.4383		7.6544	4.2020	4.2020	2.7700	2.7700	5.2198	5.2198	2.1480	2.1480	6.6159	6.6159	1.0857	1.0863	1.0863	8.5663	7.7789	7.7789
C7	3.9195	5.1045	2.5499	6.4383	1.5267	7.6544		4.2020	4.2020	5.2198	5.2198	2.7700	2.7700	6.6159	6.6159	2.1480	2.1480	8.5663	7.7789	7.7789	1.0857	1.0863	1.0863
H8	1.0890	2.1496	2.1496	2.7780	2.7780	4.2020	4.2020		1.7395	2.5012	3.0466	3.0466	2.5012	3.0931	2.5578	2.5578	3.0931	4.8756	4.7596	4.4278	4.8756	4.4278	4.7596
H9	1.0890	2.1496	2.1496	2.7780	2.7780	4.2020	4.2020	1.7395		3.0466	2.5012	2.5012	3.0466	2.5578	3.0931	3.0931	2.5578	4.8756	4.4278	4.7596	4.8756	4.7596	4.4278
H10	2.1504	1.0890	2.7782	2.1488	4.2055	2.7700	5.2198	2.5012	3.0466		1.7394	3.0926	2.5571	3.0453	2.4999	4.3967	4.7281	3.7673	3.1294	2.5971	6.1898	5.1542	5.4419
H11	2.1504	1.0890	2.7782	2.1488	4.2055	2.7700	5.2198	3.0466	2.5012	1.7394		2.5571	3.0926	2.4999	3.0453	4.7281	4.3967	3.7673	2.5971	3.1294	6.1898	5.4419	5.1542
H12	2.1504	2.7782	1.0890	4.2055	2.1488	5.2198	2.7700	3.0466	2.5012	3.0926	2.5571		1.7394	4.3967	4.7281	3.0453	2.4999	6.1898	5.1542	5.4419	3.7673	3.1294	2.5971
H13	2.1504	2.7782	1.0890	4.2055	2.1488	5.2198	2.7700	2.5012	3.0466	2.5571	3.0926	1.7394		4.7281	4.3967	2.4999	3.0453	6.1898	5.4419	5.1542	3.7673	2.5971	3.1294
H14	2.7794	2.1500	4.2061	1.0881	5.2277	2.1480	6.6159	3.0931	2.5578	3.0453	2.4999	4.3967	4.7281		1.7388	5.4030	5.1156	2.4866	2.5127	3.0595	7.3782	7.0009	6.7798
H15	2.7794	2.1500	4.2061	1.0881	5.2277	2.1480	6.6159	2.5578	3.0931	2.4999	3.0453	4.7281	4.3967	1.7388		5.1156	5.4030	2.4866	3.0595	2.5127	7.3782	6.7798	7.0009
H16	2.7794	4.2061	2.1500	5.2277	1.0881	6.6159	2.1480	2.5578	3.0931	4.3967	4.7281	3.0453	2.4999	5.4030	5.1156		1.7388	7.3782	7.0009	6.7798	2.4866	2.5127	3.0595
H17	2.7794	4.2061	2.1500	5.2277	1.0881	6.6159	2.1480	3.0931	2.5578	4.7281	4.3967	2.4999	3.0453	5.1156	5.4030	1.7388		7.3782	6.7798	7.0009	2.4866	3.0595	2.5127
H18	4.7217	3.4939	6.0253	2.1723	7.2752	1.0857	8.5663	4.8756	4.8756	3.7673	3.7673	6.1898	6.1898	2.4866	2.4866	7.3782	7.3782		1.7522	1.7522	9.4328	8.7285	8.7285
H19	4.2422	2.8174	5.2668	2.1716	6.6582	1.0863	7.7789	4.7596	4.4278	3.1294	2.5971	5.1542	5.4419	2.5127	3.0595	7.0009	6.7798	1.7522		1.7522	8.7285	7.9469	7.7513
H20	4.2422	2.8174	5.2668	2.1716	6.6582	1.0863	7.7789	4.4278	4.7596	2.5971	3.1294	5.4419	5.1542	3.0595	2.5127	6.7798	7.0009	1.7522	1.7522		8.7285	7.7513	7.9469
H21	4.7217	6.0253	3.4939	7.2752	2.1723	8.5663	1.0857	4.8756	4.8756	6.1898	6.1898	3.7673	3.7673	7.3782	7.3782	2.4866	2.4866	9.4328	8.7285	8.7285		1.7522	1.7522
H22	4.2422	5.2668	2.8174	6.6582	2.1716	7.7789	1.0863	4.4278	4.7596	5.1542	5.4419	3.1294	2.5971	7.0009	6.7798	2.5127	3.0595	8.7285	7.9469	7.7513	1.7522		1.7522
H23	4.2422	5.2668	2.8174	6.6582	2.1716	7.7789	1.0863	4.7596	4.4278	5.4419	5.1542	2.5971	3.1294	6.7798	7.0009	3.0595	2.5127	8.7285	7.7513	7.9469	1.7522	1.7522

picture of heptane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	113.450	C1	C2	H10	109.352
C1	C2	H11	109.352	C1	C3	C5	113.450
C1	C3	H12	109.352	C1	C3	H13	109.352
C2	C1	C3	113.404	C2	C1	H8	109.290
C2	C1	H9	109.290	C2	C4	C6	113.160
C2	C4	H14	109.364	C2	C4	H15	109.364
C3	C1	H8	109.290	C3	C1	H9	109.290
C3	C5	C7	113.160	C3	C5	H16	109.364
C3	C5	H17	109.364	C4	C2	H10	109.212
C4	C2	H11	109.212	C4	C6	H18	111.404
C4	C6	H19	111.303	C4	C6	H20	111.303
C5	C3	H12	109.212	C5	C3	H13	109.212
C5	C7	H21	111.404	C5	C7	H22	111.303
C5	C7	H23	111.303	C6	C4	H14	109.322
C6	C4	H15	109.322	C7	C5	H16	109.322
C7	C5	H17	109.322	H8	C1	H9	106.012
H10	C2	H11	105.994	H12	C3	H13	105.994
H14	C4	H15	106.064	H16	C5	H17	106.064
H18	C6	H19	107.559	H18	C6	H20	107.559
H19	C6	H20	107.512	H21	C7	H22	107.559
H21	C7	H23	107.559	H22	C7	H23	107.512

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.403
2	C	-0.398
3	C	-0.398
4	C	-0.400
5	C	-0.400
6	C	-0.612
7	C	-0.612
8	H	0.201
9	H	0.201
10	H	0.199
11	H	0.199
12	H	0.199
13	H	0.199
14	H	0.199
15	H	0.199
16	H	0.199
17	H	0.199
18	H	0.208
19	H	0.203
20	H	0.203
21	H	0.208
22	H	0.203
23	H	0.203

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	-48.026	0.000	0.000
y	0.000	-50.769	0.000
z	0.000	0.000	-49.804

Traceless
	x	y	z
x	2.261	0.000	0.000
y	0.000	-1.855	0.000
z	0.000	0.000	-0.406

Polar
3z²-r²	-0.812
x²-y²	2.743
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	10.119	0.000	0.000
y	0.000	13.573	0.000
z	0.000	0.000	10.563

<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: HF/6-311G*

States and conformations

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All results from a given calculation for C7H16 (heptane)

using model chemistry: HF/6-311G*

States and conformations

All results from a given calculation for C₇H₁₆ (heptane)