CCCBDB calculation results Page

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

Energy calculated at B3LYP/CEP-121G

	hartrees
Energy at 0K	-42.293258
Energy at 298.15K	-42.308223
Nuclear repulsion energy	139.862393

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 B3LYP/CEP-121G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3062	2984	0.00
2	A_g	2977	2901	0.00
3	A_g	2969	2893	0.00
4	A_g	2956	2881	0.00
5	A_g	1530	1491	0.00
6	A_g	1516	1477	0.00
7	A_g	1510	1471	0.00
8	A_g	1428	1392	0.00
9	A_g	1392	1356	0.00
10	A_g	1343	1309	0.00
11	A_g	1157	1127	0.00
12	A_g	1077	1050	0.00
13	A_g	1008	982	0.00
14	A_g	903	880	0.00
15	A_g	358	349	0.00
16	A_g	290	283	0.00
17	A_u	3063	2985	252.08
18	A_u	3031	2954	70.69
19	A_u	2996	2920	0.04
20	A_u	1521	1482	16.38
21	A_u	1329	1295	0.75
22	A_u	1255	1223	0.01
23	A_u	1017	991	0.47
24	A_u	814	793	1.57
25	A_u	735	716	5.43
26	A_u	240	234	0.00
27	A_u	93	91	0.00
28	A_u	66	65	0.01
29	B_g	3060	2982	0.00
30	B_g	3014	2937	0.00
31	B_g	2985	2908	0.00
32	B_g	1521	1483	0.00
33	B_g	1325	1291	0.00
34	B_g	1304	1271	0.00
35	B_g	1213	1182	0.00
36	B_g	913	890	0.00
37	B_g	752	733	0.00
38	B_g	231	225	0.00
39	B_g	136	132	0.00
40	B_u	3062	2984	142.53
41	B_u	2975	2900	52.60
42	B_u	2974	2898	227.96
43	B_u	2957	2882	12.19
44	B_u	1537	1498	13.42
45	B_u	1522	1483	3.51
46	B_u	1510	1472	0.55
47	B_u	1427	1390	9.08
48	B_u	1384	1349	2.74
49	B_u	1283	1250	1.04
50	B_u	1080	1053	7.72
51	B_u	1052	1026	0.55
52	B_u	882	860	3.87
53	B_u	457	446	0.10
54	B_u	130	127	0.01

Unscaled Zero Point Vibrational Energy (zpe) 41161.7 cm^-1
Scaled (by 0.9745) Zero Point Vibrational Energy (zpe) 40112.1 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 B3LYP/CEP-121G

A	B	C
0.47828	0.03672	0.03546

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

Geometric Data calculated at B3LYP/CEP-121G

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.414	2.946	0.000
C2	-1.414	-2.946	0.000
C3	0.000	0.777	0.000
C4	0.000	-0.777	0.000
C5	-1.425	-1.395	0.000
C6	1.425	1.395	0.000
H7	-2.434	-3.354	0.000
H8	2.434	3.354	0.000
H9	0.895	3.336	0.888
H10	0.895	3.336	-0.888
H11	-0.895	-3.336	-0.888
H12	-0.895	-3.336	0.888
H13	1.978	1.032	-0.882
H14	1.978	1.032	0.882
H15	-1.978	-1.032	-0.882
H16	-1.978	-1.032	0.882
H17	-0.552	1.141	0.883
H18	-0.552	1.141	-0.883
H19	0.552	-1.141	-0.883
H20	0.552	-1.141	0.883

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		6.5355	2.5895	3.9821	5.1868	1.5514	7.3822	1.0989	1.0997	1.0997	6.7518	6.7518	2.1816	2.1816	5.3013	5.3013	2.8112	2.8112	4.2691	4.2691
C2	6.5355		3.9821	2.5895	1.5514	5.1868	1.0989	7.3822	6.7518	6.7518	1.0997	1.0997	5.3013	5.3013	2.1816	2.1816	4.2691	4.2691	2.8112	2.8112
C3	2.5895	3.9821		1.5532	2.5974	1.5535	4.7945	3.5451	2.8533	2.8533	4.3017	4.3017	2.1803	2.1803	2.8213	2.8213	1.1032	1.1032	2.1820	2.1820
C4	3.9821	2.5895	1.5532		1.5535	2.5974	3.5451	4.7945	4.3017	4.3017	2.8533	2.8533	2.8213	2.8213	2.1803	2.1803	2.1820	2.1820	1.1032	1.1032
C5	5.1868	1.5514	2.5974	1.5535		3.9884	2.2037	6.1193	5.3437	5.3437	2.1997	2.1997	4.2716	4.2716	1.1019	1.1019	2.8233	2.8233	2.1804	2.1804
C6	1.5514	5.1868	1.5535	2.5974	3.9884		6.1193	2.2037	2.1997	2.1997	5.3437	5.3437	1.1019	1.1019	4.2716	4.2716	2.1804	2.1804	2.8233	2.8233
H7	7.3822	1.0989	4.7945	3.5451	2.2037	6.1193		8.2884	7.5254	7.5254	1.7768	1.7768	6.2832	6.2832	2.5254	2.5254	4.9523	4.9523	3.8204	3.8204
H8	1.0989	7.3822	3.5451	4.7945	6.1193	2.2037	8.2884		1.7768	1.7768	7.5254	7.5254	2.5254	2.5254	6.2832	6.2832	3.8204	3.8204	4.9523	4.9523
H9	1.0997	6.7518	2.8533	4.3017	5.3437	2.1997	7.5254	1.7768		1.7757	7.1330	6.9084	3.1005	2.5459	5.5196	5.2282	2.6295	3.1701	4.8267	4.4902
H10	1.0997	6.7518	2.8533	4.3017	5.3437	2.1997	7.5254	1.7768	1.7757		6.9084	7.1330	2.5459	3.1005	5.2282	5.5196	3.1701	2.6295	4.4902	4.8267
H11	6.7518	1.0997	4.3017	2.8533	2.1997	5.3437	1.7768	7.5254	7.1330	6.9084		1.7757	5.2282	5.5196	2.5459	3.1005	4.8267	4.4902	2.6295	3.1701
H12	6.7518	1.0997	4.3017	2.8533	2.1997	5.3437	1.7768	7.5254	6.9084	7.1330	1.7757		5.5196	5.2282	3.1005	2.5459	4.4902	4.8267	3.1701	2.6295
H13	2.1816	5.3013	2.1803	2.8213	4.2716	1.1019	6.2832	2.5254	3.1005	2.5459	5.2282	5.5196		1.7636	4.4615	4.7974	3.0864	2.5322	2.5987	3.1412
H14	2.1816	5.3013	2.1803	2.8213	4.2716	1.1019	6.2832	2.5254	2.5459	3.1005	5.5196	5.2282	1.7636		4.7974	4.4615	2.5322	3.0864	3.1412	2.5987
H15	5.3013	2.1816	2.8213	2.1803	1.1019	4.2716	2.5254	6.2832	5.5196	5.2282	2.5459	3.1005	4.4615	4.7974		1.7636	3.1412	2.5987	2.5322	3.0864
H16	5.3013	2.1816	2.8213	2.1803	1.1019	4.2716	2.5254	6.2832	5.2282	5.5196	3.1005	2.5459	4.7974	4.4615	1.7636		2.5987	3.1412	3.0864	2.5322
H17	2.8112	4.2691	1.1032	2.1820	2.8233	2.1804	4.9523	3.8204	2.6295	3.1701	4.8267	4.4902	3.0864	2.5322	3.1412	2.5987		1.7657	3.0893	2.5350
H18	2.8112	4.2691	1.1032	2.1820	2.8233	2.1804	4.9523	3.8204	3.1701	2.6295	4.4902	4.8267	2.5322	3.0864	2.5987	3.1412	1.7657		2.5350	3.0893
H19	4.2691	2.8112	2.1820	1.1032	2.1804	2.8233	3.8204	4.9523	4.8267	4.4902	2.6295	3.1701	2.5987	3.1412	2.5322	3.0864	3.0893	2.5350		1.7657
H20	4.2691	2.8112	2.1820	1.1032	2.1804	2.8233	3.8204	4.9523	4.4902	4.8267	3.1701	2.6295	3.1412	2.5987	3.0864	2.5322	2.5350	3.0893	1.7657

picture of Hexane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C6	C3	113.019	C1	C6	H13	109.448
C1	C6	H14	109.448	C2	C5	C4	113.019
C2	C5	H15	109.448	C2	C5	H16	109.448
C3	C4	C5	113.451	C3	C4	H19	109.280
C3	C4	H20	109.280	C3	C6	H13	109.200
C3	C6	H14	109.200	C4	C3	C6	113.451
C4	C3	H17	109.280	C4	C3	H18	109.280
C4	C5	H15	109.200	C4	C5	H16	109.200
C5	C2	H7	111.360	C5	C2	H11	110.993
C5	C2	H12	110.993	C5	C4	H19	109.137
C5	C4	H20	109.137	C6	C1	H8	111.360
C6	C1	H9	110.993	C6	C1	H10	110.993
C6	C3	H17	109.137	C6	C3	H18	109.137
H7	C2	H11	107.831	H7	C2	H12	107.831
H8	C1	H9	107.831	H8	C1	H10	107.831
H9	C1	H10	107.672	H11	C2	H12	107.672
H13	C6	H14	106.303	H15	C5	H16	106.303
H17	C3	H18	106.306	H19	C4	H20	106.306

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-121G Charges (e)

Number	Element	Mulliken
1	C	-0.472
2	C	-0.472
3	C	-0.227
4	C	-0.227
5	C	-0.193
6	C	-0.193
7	H	0.144
8	H	0.144
9	H	0.139
10	H	0.139
11	H	0.139
12	H	0.139
13	H	0.122
14	H	0.122
15	H	0.122
16	H	0.122
17	H	0.113
18	H	0.113
19	H	0.113
20	H	0.113

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	-42.507	0.007	0.000
y	0.007	-43.497	0.000
z	0.000	0.000	-41.464

Traceless
	x	y	z
x	-0.026	0.007	0.000
y	0.007	-1.512	0.000
z	0.000	0.000	1.538

Polar
3z²-r²	3.077
x²-y²	0.990
xy	0.007
xz	0.000
yz	0.000

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

	x	y	z
x	10.658	1.173	0.000
y	1.173	12.140	0.000
z	0.000	0.000	9.684

<r²> (average value of r²) Å²

<r²>	266.389
(<r²>)^1/2	16.321

All results from a given calculation for C₆H₁₄ (Hexane)

using model chemistry: B3LYP/CEP-121G

States and conformations

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All results from a given calculation for C6H14 (Hexane)

using model chemistry: B3LYP/CEP-121G

States and conformations

All results from a given calculation for C₆H₁₄ (Hexane)