CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C2H	¹A_g

Energy calculated at BLYP/6-31G*

	hartrees
Energy at 0K	-236.906428
Energy at 298.15K	-236.921265
HF Energy	-236.906428
Nuclear repulsion energy	241.318203

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 BLYP/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3025	3001	0.00
2	A_g	2961	2937	0.00
3	A_g	2940	2917	0.00
4	A_g	2926	2902	0.00
5	A_g	1503	1491	0.00
6	A_g	1484	1472	0.00
7	A_g	1477	1465	0.00
8	A_g	1402	1391	0.00
9	A_g	1375	1364	0.00
10	A_g	1321	1310	0.00
11	A_g	1132	1123	0.00
12	A_g	1038	1029	0.00
13	A_g	981	973	0.00
14	A_g	886	879	0.00
15	A_g	355	352	0.00
16	A_g	287	284	0.00
17	A_u	3022	2997	143.53
18	A_u	2984	2960	92.25
19	A_u	2954	2930	0.01
20	A_u	1493	1481	9.80
21	A_u	1315	1304	0.68
22	A_u	1236	1226	0.00
23	A_u	1001	993	0.44
24	A_u	796	789	1.33
25	A_u	724	718	4.37
26	A_u	251	249	0.00
27	A_u	100	99	0.00
28	A_u	71	70	0.01
29	B_g	3021	2996	0.00
30	B_g	2970	2946	0.00
31	B_g	2944	2920	0.00
32	B_g	1493	1481	0.00
33	B_g	1312	1302	0.00
34	B_g	1288	1278	0.00
35	B_g	1189	1179	0.00
36	B_g	894	887	0.00
37	B_g	737	731	0.00
38	B_g	240	238	0.00
39	B_g	145	144	0.00
40	B_u	3025	3001	96.45
41	B_u	2961	2937	89.64
42	B_u	2945	2921	115.69
43	B_u	2929	2905	6.57
44	B_u	1509	1496	2.67
45	B_u	1494	1482	1.39
46	B_u	1477	1465	0.52
47	B_u	1400	1388	1.03
48	B_u	1366	1355	4.32
49	B_u	1255	1245	10.41
50	B_u	1053	1045	4.34
51	B_u	1023	1014	0.13
52	B_u	865	858	2.33
53	B_u	451	447	0.10
54	B_u	129	127	0.01

Unscaled Zero Point Vibrational Energy (zpe) 40576.5 cm^-1
Scaled (by 0.9919) Zero Point Vibrational Energy (zpe) 40247.8 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 BLYP/6-31G*

A	B	C
0.48004	0.03693	0.03567

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

Geometric Data calculated at BLYP/6-31G*

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.431	2.927	0.000
C2	-1.431	-2.927	0.000
C3	0.006	0.774	0.000
C4	-0.006	-0.774	0.000
C5	-1.431	-1.381	0.000
C6	1.431	1.381	0.000
H7	-2.457	-3.329	0.000
H8	2.457	3.329	0.000
H9	0.913	3.325	0.890
H10	0.913	3.325	-0.890
H11	-0.913	-3.325	-0.890
H12	-0.913	-3.325	0.890
H13	1.981	1.015	-0.886
H14	1.981	1.015	0.886
H15	-1.981	-1.015	-0.886
H16	-1.981	-1.015	0.886
H17	-0.546	1.143	0.885
H18	-0.546	1.143	-0.885
H19	0.546	-1.143	-0.885
H20	0.546	-1.143	0.885

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19	H20
C1		6.5167	2.5823	3.9702	5.1720	1.5465	7.3661	1.1024	1.1038	1.1038	6.7366	6.7366	2.1787	2.1787	5.2880	5.2880	2.8062	2.8062	4.2585	4.2585
C2	6.5167		3.9702	2.5823	1.5465	5.1720	1.1024	7.3661	6.7366	6.7366	1.1038	1.1038	5.2880	5.2880	2.1787	2.1787	4.2585	4.2585	2.8062	2.8062
C3	2.5823	3.9702		1.5474	2.5897	1.5486	4.7855	3.5409	2.8506	2.8506	4.2940	4.2940	2.1777	2.1777	2.8162	2.8162	1.1066	1.1066	2.1791	2.1791
C4	3.9702	2.5823	1.5474		1.5486	2.5897	3.5409	4.7855	4.2940	4.2940	2.8506	2.8506	2.8162	2.8162	2.1777	2.1777	2.1791	2.1791	1.1066	1.1066
C5	5.1720	1.5465	2.5897	1.5486		3.9769	2.2021	6.1074	5.3324	5.3324	2.2001	2.2001	4.2617	4.2617	1.1053	1.1053	2.8171	2.8171	2.1789	2.1789
C6	1.5465	5.1720	1.5486	2.5897	3.9769		6.1074	2.2021	2.2001	2.2001	5.3324	5.3324	1.1053	1.1053	4.2617	4.2617	2.1789	2.1789	2.8171	2.8171
H7	7.3661	1.1024	4.7855	3.5409	2.2021	6.1074		8.2755	7.5121	7.5121	1.7823	1.7823	6.2729	6.2729	2.5235	2.5235	4.9432	4.9432	3.8187	3.8187
H8	1.1024	7.3661	3.5409	4.7855	6.1074	2.2021	8.2755		1.7823	1.7823	7.5121	7.5121	2.5235	2.5235	6.2729	6.2729	3.8187	3.8187	4.9432	4.9432
H9	1.1038	6.7366	2.8506	4.2940	5.3324	2.2001	7.5121	1.7823		1.7801	7.1228	6.8968	3.1037	2.5455	5.5103	5.2163	2.6252	3.1689	4.8220	4.4834
H10	1.1038	6.7366	2.8506	4.2940	5.3324	2.2001	7.5121	1.7823	1.7801		6.8968	7.1228	2.5455	3.1037	5.2163	5.5103	3.1689	2.6252	4.4834	4.8220
H11	6.7366	1.1038	4.2940	2.8506	2.2001	5.3324	1.7823	7.5121	7.1228	6.8968		1.7801	5.2163	5.5103	2.5455	3.1037	4.8220	4.4834	2.6252	3.1689
H12	6.7366	1.1038	4.2940	2.8506	2.2001	5.3324	1.7823	7.5121	6.8968	7.1228	1.7801		5.5103	5.2163	3.1037	2.5455	4.4834	4.8220	3.1689	2.6252
H13	2.1787	5.2880	2.1777	2.8162	4.2617	1.1053	6.2729	2.5235	3.1037	2.5455	5.2163	5.5103		1.7715	4.4513	4.7908	3.0884	2.5303	2.5912	3.1384
H14	2.1787	5.2880	2.1777	2.8162	4.2617	1.1053	6.2729	2.5235	2.5455	3.1037	5.5103	5.2163	1.7715		4.7908	4.4513	2.5303	3.0884	3.1384	2.5912
H15	5.2880	2.1787	2.8162	2.1777	1.1053	4.2617	2.5235	6.2729	5.5103	5.2163	2.5455	3.1037	4.4513	4.7908		1.7715	3.1384	2.5912	2.5303	3.0884
H16	5.2880	2.1787	2.8162	2.1777	1.1053	4.2617	2.5235	6.2729	5.2163	5.5103	3.1037	2.5455	4.7908	4.4513	1.7715		2.5912	3.1384	3.0884	2.5303
H17	2.8062	4.2585	1.1066	2.1791	2.8171	2.1789	4.9432	3.8187	2.6252	3.1689	4.8220	4.4834	3.0884	2.5303	3.1384	2.5912		1.7699	3.0906	2.5337
H18	2.8062	4.2585	1.1066	2.1791	2.8171	2.1789	4.9432	3.8187	3.1689	2.6252	4.4834	4.8220	2.5303	3.0884	2.5912	3.1384	1.7699		2.5337	3.0906
H19	4.2585	2.8062	2.1791	1.1066	2.1789	2.8171	3.8187	4.9432	4.8220	4.4834	2.6252	3.1689	2.5912	3.1384	2.5303	3.0884	3.0906	2.5337		1.7699
H20	4.2585	2.8062	2.1791	1.1066	2.1789	2.8171	3.8187	4.9432	4.4834	4.8220	3.1689	2.6252	3.1384	2.5912	3.0884	2.5303	2.5337	3.0906	1.7699

picture of Hexane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C6	C3	113.088	C1	C6	H13	109.360
C1	C6	H14	109.360	C2	C5	C4	113.088
C2	C5	H15	109.360	C2	C5	H16	109.360
C3	C4	C5	113.545	C3	C4	H19	109.260
C3	C4	H20	109.260	C3	C6	H13	109.146
C3	C6	H14	109.146	C4	C3	C6	113.545
C4	C3	H17	109.260	C4	C3	H18	109.260
C4	C5	H15	109.146	C4	C5	H16	109.146
C5	C2	H7	111.362	C5	C2	H11	111.127
C5	C2	H12	111.127	C5	C4	H19	109.158
C5	C4	H20	109.158	C6	C1	H8	111.362
C6	C1	H9	111.127	C6	C1	H10	111.127
C6	C3	H17	109.158	C6	C3	H18	109.158
H7	C2	H11	107.778	H7	C2	H12	107.778
H8	C1	H9	107.778	H8	C1	H10	107.778
H9	C1	H10	107.491	H11	C2	H12	107.491
H13	C6	H14	106.530	H15	C5	H16	106.530
H17	C3	H18	106.198	H19	C4	H20	106.198

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.403
2	C	-0.403
3	C	-0.211
4	C	-0.211
5	C	-0.210
6	C	-0.210
7	H	0.126
8	H	0.126
9	H	0.127
10	H	0.127
11	H	0.127
12	H	0.127
13	H	0.113
14	H	0.113
15	H	0.113
16	H	0.113
17	H	0.109
18	H	0.109
19	H	0.109
20	H	0.109

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	0.000	0.000
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.736	-0.102	0.000
y	-0.102	-42.637	0.000
z	0.000	0.000	-40.981

Traceless
	x	y	z
x	0.073	-0.102	0.000
y	-0.102	-1.278	0.000
z	0.000	0.000	1.206

Polar
3z²-r²	2.411
x²-y²	0.901
xy	-0.102
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	9.869	1.318	0.000
y	1.318	11.403	0.000
z	0.000	0.000	8.855

<r²> (average value of r²) Å²

<r²>	325.428
(<r²>)^1/2	18.040

All results from a given calculation for C₆H₁₄ (Hexane)

using model chemistry: BLYP/6-31G*

States and conformations

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All results from a given calculation for C6H14 (Hexane)

using model chemistry: BLYP/6-31G*

States and conformations

All results from a given calculation for C₆H₁₄ (Hexane)