CCCBDB calculation results Page

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

Energy calculated at B3LYP/6-31+G**

	hartrees
Energy at 0K	-237.111291
Energy at 298.15K	-237.126287
Nuclear repulsion energy	243.075445

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/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3100	2989	0.00
2	A_g	3029	2921	0.00
3	A_g	3017	2909	0.00
4	A_g	3002	2895	0.00
5	A_g	1512	1458	0.00
6	A_g	1497	1443	0.00
7	A_g	1491	1438	0.00
8	A_g	1418	1367	0.00
9	A_g	1405	1354	0.00
10	A_g	1340	1292	0.00
11	A_g	1158	1116	0.00
12	A_g	1072	1033	0.00
13	A_g	1012	976	0.00
14	A_g	906	874	0.00
15	A_g	365	352	0.00
16	A_g	295	284	0.00
17	A_u	3096	2985	140.31
18	A_u	3063	2954	82.59
19	A_u	3035	2927	0.30
20	A_u	1505	1451	16.78
21	A_u	1334	1286	1.13
22	A_u	1253	1209	0.03
23	A_u	1015	979	0.38
24	A_u	809	780	1.11
25	A_u	733	707	3.68
26	A_u	253	244	0.00
27	A_u	100	97	0.00
28	A_u	72	69	0.01
29	B_g	3096	2985	0.00
30	B_g	3051	2942	0.00
31	B_g	3024	2916	0.00
32	B_g	1505	1451	0.00
33	B_g	1331	1283	0.00
34	B_g	1307	1260	0.00
35	B_g	1207	1164	0.00
36	B_g	909	876	0.00
37	B_g	748	721	0.00
38	B_g	243	234	0.00
39	B_g	147	142	0.00
40	B_u	3100	2989	91.90
41	B_u	3029	2921	97.69
42	B_u	3021	2913	117.38
43	B_u	3005	2897	12.43
44	B_u	1517	1463	10.33
45	B_u	1504	1450	2.78
46	B_u	1490	1437	0.65
47	B_u	1416	1366	5.94
48	B_u	1389	1340	1.95
49	B_u	1273	1227	2.88
50	B_u	1077	1038	4.51
51	B_u	1053	1015	0.21
52	B_u	889	857	2.78
53	B_u	464	448	0.07
54	B_u	132	127	0.00

Unscaled Zero Point Vibrational Energy (zpe) 41406.0 cm^-1
Scaled (by 0.9642) Zero Point Vibrational Energy (zpe) 39923.6 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/6-31+G**

A	B	C
0.48664	0.03748	0.03620

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

Geometric Data calculated at B3LYP/6-31+G**

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.393	2.917	0.000
C2	-1.393	-2.917	0.000
C3	0.000	0.767	0.000
C4	0.000	-0.767	0.000
C5	-1.405	-1.384	0.000
C6	1.405	1.384	0.000
H7	-2.409	-3.327	0.000
H8	2.409	3.327	0.000
H9	0.877	3.309	0.885
H10	0.877	3.309	-0.885
H11	-0.877	-3.309	-0.885
H12	-0.877	-3.309	0.885
H13	1.958	1.023	-0.878
H14	1.958	1.023	0.878
H15	-1.958	-1.023	-0.878
H16	-1.958	-1.023	0.878
H17	-0.553	1.130	0.879
H18	-0.553	1.130	-0.879
H19	0.553	-1.130	-0.879
H20	0.553	-1.130	0.879

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		6.4660	2.5622	3.9392	5.1318	1.5332	7.3109	1.0956	1.0966	1.0966	6.6857	6.6857	2.1630	2.1630	5.2471	5.2471	2.7849	2.7849	4.2261	4.2261
C2	6.4660		3.9392	2.5622	1.5332	5.1318	1.0956	7.3109	6.6857	6.6857	1.0966	1.0966	5.2471	5.2471	2.1630	2.1630	4.2261	4.2261	2.7849	2.7849
C3	2.5622	3.9392		1.5343	2.5696	1.5346	4.7503	3.5152	2.8302	2.8302	4.2618	4.2618	2.1614	2.1614	2.7949	2.7949	1.1000	1.1000	2.1628	2.1628
C4	3.9392	2.5622	1.5343		1.5346	2.5696	3.5152	4.7503	4.2618	4.2618	2.8302	2.8302	2.7949	2.7949	2.1614	2.1614	2.1628	2.1628	1.1000	1.1000
C5	5.1318	1.5332	2.5696	1.5346		3.9449	2.1868	6.0617	5.2926	5.2926	2.1829	2.1829	4.2284	4.2284	1.0988	1.0988	2.7964	2.7964	2.1615	2.1615
C6	1.5332	5.1318	1.5346	2.5696	3.9449		6.0617	2.1868	2.1829	2.1829	5.2926	5.2926	1.0988	1.0988	4.2284	4.2284	2.1615	2.1615	2.7964	2.7964
H7	7.3109	1.0956	4.7503	3.5152	2.1868	6.0617		8.2153	7.4571	7.4571	1.7699	1.7699	6.2266	6.2266	2.5061	2.5061	4.9072	4.9072	3.7915	3.7915
H8	1.0956	7.3109	3.5152	4.7503	6.0617	2.1868	8.2153		1.7699	1.7699	7.4571	7.4571	2.5061	2.5061	6.2266	6.2266	3.7915	3.7915	4.9072	4.9072
H9	1.0966	6.6857	2.8302	4.2618	5.2926	2.1829	7.4571	1.7699		1.7690	7.0705	6.8456	3.0823	2.5286	5.4688	5.1770	2.6059	3.1464	4.7871	4.4505
H10	1.0966	6.6857	2.8302	4.2618	5.2926	2.1829	7.4571	1.7699	1.7690		6.8456	7.0705	2.5286	3.0823	5.1770	5.4688	3.1464	2.6059	4.4505	4.7871
H11	6.6857	1.0966	4.2618	2.8302	2.1829	5.2926	1.7699	7.4571	7.0705	6.8456		1.7690	5.1770	5.4688	2.5286	3.0823	4.7871	4.4505	2.6059	3.1464
H12	6.6857	1.0966	4.2618	2.8302	2.1829	5.2926	1.7699	7.4571	6.8456	7.0705	1.7690		5.4688	5.1770	3.0823	2.5286	4.4505	4.7871	3.1464	2.6059
H13	2.1630	5.2471	2.1614	2.7949	4.2284	1.0988	6.2266	2.5061	3.0823	2.5286	5.1770	5.4688		1.7560	4.4190	4.7551	3.0669	2.5138	2.5711	3.1140
H14	2.1630	5.2471	2.1614	2.7949	4.2284	1.0988	6.2266	2.5061	2.5286	3.0823	5.4688	5.1770	1.7560		4.7551	4.4190	2.5138	3.0669	3.1140	2.5711
H15	5.2471	2.1630	2.7949	2.1614	1.0988	4.2284	2.5061	6.2266	5.4688	5.1770	2.5286	3.0823	4.4190	4.7551		1.7560	3.1140	2.5711	2.5138	3.0669
H16	5.2471	2.1630	2.7949	2.1614	1.0988	4.2284	2.5061	6.2266	5.1770	5.4688	3.0823	2.5286	4.7551	4.4190	1.7560		2.5711	3.1140	3.0669	2.5138
H17	2.7849	4.2261	1.1000	2.1628	2.7964	2.1615	4.9072	3.7915	2.6059	3.1464	4.7871	4.4505	3.0669	2.5138	3.1140	2.5711		1.7577	3.0695	2.5164
H18	2.7849	4.2261	1.1000	2.1628	2.7964	2.1615	4.9072	3.7915	3.1464	2.6059	4.4505	4.7871	2.5138	3.0669	2.5711	3.1140	1.7577		2.5164	3.0695
H19	4.2261	2.7849	2.1628	1.1000	2.1615	2.7964	3.7915	4.9072	4.7871	4.4505	2.6059	3.1464	2.5711	3.1140	2.5138	3.0669	3.0695	2.5164		1.7577
H20	4.2261	2.7849	2.1628	1.1000	2.1615	2.7964	3.7915	4.9072	4.4505	4.7871	3.1464	2.6059	3.1140	2.5711	3.0669	2.5138	2.5164	3.0695	1.7577

picture of Hexane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C6	C3	113.265	C1	C6	H13	109.421
C1	C6	H14	109.421	C2	C5	C4	113.265
C2	C5	H15	109.421	C2	C5	H16	109.421
C3	C4	C5	113.710	C3	C4	H19	109.262
C3	C4	H20	109.262	C3	C6	H13	109.199
C3	C6	H14	109.199	C4	C3	C6	113.710
C4	C3	H17	109.262	C4	C3	H18	109.262
C4	C5	H15	109.199	C4	C5	H16	109.199
C5	C2	H7	111.493	C5	C2	H11	111.128
C5	C2	H12	111.128	C5	C4	H19	109.136
C5	C4	H20	109.136	C6	C1	H8	111.493
C6	C1	H9	111.128	C6	C1	H10	111.128
C6	C3	H17	109.136	C6	C3	H18	109.136
H7	C2	H11	107.685	H7	C2	H12	107.685
H8	C1	H9	107.685	H8	C1	H10	107.685
H9	C1	H10	107.536	H11	C2	H12	107.536
H13	C6	H14	106.084	H15	C5	H16	106.084
H17	C3	H18	106.053	H19	C4	H20	106.053

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31+G** Charges (e)

Number	Element	Mulliken	ESP
1	C	-0.633	-0.249
2	C	-0.633	-0.266
3	C	-0.230	-0.020
4	C	-0.230	-0.060
5	C	-0.108	0.269
6	C	-0.108	0.228
7	H	0.143	0.054
8	H	0.143	0.053
9	H	0.144	0.051
10	H	0.144	0.051
11	H	0.144	0.054
12	H	0.144	0.054
13	H	0.136	-0.047
14	H	0.136	-0.047
15	H	0.136	-0.056
16	H	0.136	-0.056
17	H	0.133	-0.006
18	H	0.133	-0.006
19	H	0.133	-0.000
20	H	0.133	-0.000

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	-0.005	0.002	0.000	0.005

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.703	-0.002	0.000
y	-0.002	-43.861	0.000
z	0.000	0.000	-41.606

Traceless
	x	y	z
x	0.030	-0.002	0.000
y	-0.002	-1.706	0.000
z	0.000	0.000	1.676

Polar
3z²-r²	3.353
x²-y²	1.157
xy	-0.002
xz	0.000
yz	0.000

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

	x	y	z
x	10.794	1.132	0.000
y	1.132	12.420	0.000
z	0.000	0.000	9.462

<r²> (average value of r²) Å²

<r²>	321.631
(<r²>)^1/2	17.934

All results from a given calculation for C₆H₁₄ (Hexane)

using model chemistry: B3LYP/6-31+G**

States and conformations

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All results from a given calculation for C6H14 (Hexane)

using model chemistry: B3LYP/6-31+G**

States and conformations

All results from a given calculation for C₆H₁₄ (Hexane)