CCCBDB calculation results Page

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

Energy calculated at B3LYP/LANL2DZ

	hartrees
Energy at 0K	-237.045797
Energy at 298.15K	-237.060717
Nuclear repulsion energy	241.976768

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/LANL2DZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3120	2999	0.00
2	A_g	3030	2913	0.00
3	A_g	3025	2907	0.00
4	A_g	3011	2895	0.00
5	A_g	1530	1471	0.00
6	A_g	1518	1459	0.00
7	A_g	1511	1453	0.00
8	A_g	1434	1379	0.00
9	A_g	1399	1345	0.00
10	A_g	1351	1299	0.00
11	A_g	1168	1123	0.00
12	A_g	1096	1053	0.00
13	A_g	1027	987	0.00
14	A_g	914	879	0.00
15	A_g	364	350	0.00
16	A_g	294	282	0.00
17	A_u	3121	3000	232.73
18	A_u	3091	2971	69.48
19	A_u	3056	2938	0.00
20	A_u	1522	1463	22.83
21	A_u	1330	1279	0.81
22	A_u	1260	1211	0.08
23	A_u	1022	983	1.25
24	A_u	819	787	3.45
25	A_u	741	712	11.54
26	A_u	239	230	0.00
27	A_u	92	88	0.00
28	A_u	67	64	0.02
29	B_g	3119	2998	0.00
30	B_g	3074	2955	0.00
31	B_g	3044	2926	0.00
32	B_g	1522	1463	0.00
33	B_g	1326	1274	0.00
34	B_g	1307	1256	0.00
35	B_g	1219	1172	0.00
36	B_g	918	882	0.00
37	B_g	757	727	0.00
38	B_g	231	222	0.00
39	B_g	134	129	0.00
40	B_u	3120	2999	125.46
41	B_u	3030	2912	95.62
42	B_u	3029	2911	147.41
43	B_u	3014	2897	9.44
44	B_u	1536	1476	24.33
45	B_u	1523	1464	4.77
46	B_u	1512	1453	0.75
47	B_u	1433	1377	20.41
48	B_u	1391	1337	1.45
49	B_u	1291	1241	0.88
50	B_u	1097	1054	12.87
51	B_u	1067	1026	4.39
52	B_u	896	861	6.87
53	B_u	463	445	0.23
54	B_u	131	126	0.07

Unscaled Zero Point Vibrational Energy (zpe) 41667.0 cm^-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 40050.4 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/LANL2DZ

A	B	C
0.48067	0.03716	0.03588

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

Geometric Data calculated at B3LYP/LANL2DZ

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.409	2.927	0.000
C2	-1.409	-2.927	0.000
C3	0.000	0.772	0.000
C4	0.000	-0.772	0.000
C5	-1.419	-1.383	0.000
C6	1.419	1.383	0.000
H7	-2.428	-3.335	0.000
H8	2.428	3.335	0.000
H9	0.890	3.316	0.887
H10	0.890	3.316	-0.887
H11	-0.890	-3.316	-0.887
H12	-0.890	-3.316	0.887
H13	1.969	1.020	-0.882
H14	1.969	1.020	0.882
H15	-1.969	-1.020	-0.882
H16	-1.969	-1.020	0.882
H17	-0.551	1.137	0.882
H18	-0.551	1.137	-0.882
H19	0.551	-1.137	-0.882
H20	0.551	-1.137	0.882

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		6.4963	2.5743	3.9581	5.1547	1.5435	7.3441	1.0983	1.0989	1.0989	6.7110	6.7110	2.1744	2.1744	5.2691	5.2691	2.7970	2.7970	4.2456	4.2456
C2	6.4963		3.9581	2.5743	1.5435	5.1547	1.0983	7.3441	6.7110	6.7110	1.0989	1.0989	5.2691	5.2691	2.1744	2.1744	4.2456	4.2456	2.7970	2.7970
C3	2.5743	3.9581		1.5443	2.5805	1.5448	4.7715	3.5307	2.8369	2.8369	4.2765	4.2765	2.1718	2.1718	2.8047	2.8047	1.1022	1.1022	2.1738	2.1738
C4	3.9581	2.5743	1.5443		1.5448	2.5805	3.5307	4.7715	4.2765	4.2765	2.8369	2.8369	2.8047	2.8047	2.1718	2.1718	2.1738	2.1738	1.1022	1.1022
C5	5.1547	1.5435	2.5805	1.5448		3.9630	2.1976	6.0880	5.3100	5.3100	2.1911	2.1911	4.2463	4.2463	1.1011	1.1011	2.8074	2.8074	2.1724	2.1724
C6	1.5435	5.1547	1.5448	2.5805	3.9630		6.0880	2.1976	2.1911	2.1911	5.3100	5.3100	1.1011	1.1011	4.2463	4.2463	2.1724	2.1724	2.8074	2.8074
H7	7.3441	1.0983	4.7715	3.5307	2.1976	6.0880		8.2512	7.4854	7.4854	1.7759	1.7759	6.2516	6.2516	2.5198	2.5198	4.9296	4.9296	3.8063	3.8063
H8	1.0983	7.3441	3.5307	4.7715	6.0880	2.1976	8.2512		1.7759	1.7759	7.4854	7.4854	2.5198	2.5198	6.2516	6.2516	3.8063	3.8063	4.9296	4.9296
H9	1.0989	6.7110	2.8369	4.2765	5.3100	2.1911	7.4854	1.7759		1.7743	7.0914	6.8658	3.0926	2.5369	5.4862	5.1933	2.6122	3.1551	4.8029	4.4651
H10	1.0989	6.7110	2.8369	4.2765	5.3100	2.1911	7.4854	1.7759	1.7743		6.8658	7.0914	2.5369	3.0926	5.1933	5.4862	3.1551	2.6122	4.4651	4.8029
H11	6.7110	1.0989	4.2765	2.8369	2.1911	5.3100	1.7759	7.4854	7.0914	6.8658		1.7743	5.1933	5.4862	2.5369	3.0926	4.8029	4.4651	2.6122	3.1551
H12	6.7110	1.0989	4.2765	2.8369	2.1911	5.3100	1.7759	7.4854	6.8658	7.0914	1.7743		5.4862	5.1933	3.0926	2.5369	4.4651	4.8029	3.1551	2.6122
H13	2.1744	5.2691	2.1718	2.8047	4.2463	1.1011	6.2516	2.5198	3.0926	2.5369	5.1933	5.4862		1.7631	4.4354	4.7730	3.0784	2.5230	2.5811	3.1262
H14	2.1744	5.2691	2.1718	2.8047	4.2463	1.1011	6.2516	2.5198	2.5369	3.0926	5.4862	5.1933	1.7631		4.7730	4.4354	2.5230	3.0784	3.1262	2.5811
H15	5.2691	2.1744	2.8047	2.1718	1.1011	4.2463	2.5198	6.2516	5.4862	5.1933	2.5369	3.0926	4.4354	4.7730		1.7631	3.1262	2.5811	2.5230	3.0784
H16	5.2691	2.1744	2.8047	2.1718	1.1011	4.2463	2.5198	6.2516	5.1933	5.4862	3.0926	2.5369	4.7730	4.4354	1.7631		2.5811	3.1262	3.0784	2.5230
H17	2.7970	4.2456	1.1022	2.1738	2.8074	2.1724	4.9296	3.8063	2.6122	3.1551	4.8029	4.4651	3.0784	2.5230	3.1262	2.5811		1.7647	3.0815	2.5262
H18	2.7970	4.2456	1.1022	2.1738	2.8074	2.1724	4.9296	3.8063	3.1551	2.6122	4.4651	4.8029	2.5230	3.0784	2.5811	3.1262	1.7647		2.5262	3.0815
H19	4.2456	2.7970	2.1738	1.1022	2.1724	2.8074	3.8063	4.9296	4.8029	4.4651	2.6122	3.1551	2.5811	3.1262	2.5230	3.0784	3.0815	2.5262		1.7647
H20	4.2456	2.7970	2.1738	1.1022	2.1724	2.8074	3.8063	4.9296	4.4651	4.8029	3.1551	2.6122	3.1262	2.5811	3.0784	2.5230	2.5262	3.0815	1.7647

picture of Hexane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C6	C3	112.928	C1	C6	H13	109.474
C1	C6	H14	109.474	C2	C5	C4	112.928
C2	C5	H15	109.474	C2	C5	H16	109.474
C3	C4	C5	113.299	C3	C4	H19	109.311
C3	C4	H20	109.311	C3	C6	H13	109.187
C3	C6	H14	109.187	C4	C3	C6	113.299
C4	C3	H17	109.311	C4	C3	H18	109.311
C4	C5	H15	109.187	C4	C5	H16	109.187
C5	C2	H7	111.467	C5	C2	H11	110.911
C5	C2	H12	110.911	C5	C4	H19	109.161
C5	C4	H20	109.161	C6	C1	H8	111.467
C6	C1	H9	110.911	C6	C1	H10	110.911
C6	C3	H17	109.161	C6	C3	H18	109.161
H7	C2	H11	107.859	H7	C2	H12	107.859
H8	C1	H9	107.859	H8	C1	H10	107.859
H9	C1	H10	107.675	H11	C2	H12	107.675
H13	C6	H14	106.379	H15	C5	H16	106.379
H17	C3	H18	106.362	H19	C4	H20	106.362

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/LANL2DZ Charges (e)

Number	Element	Mulliken
1	C	-0.652
2	C	-0.652
3	C	-0.304
4	C	-0.304
5	C	-0.311
6	C	-0.311
7	H	0.199
8	H	0.199
9	H	0.194
10	H	0.194
11	H	0.194
12	H	0.194
13	H	0.175
14	H	0.175
15	H	0.175
16	H	0.175
17	H	0.165
18	H	0.165
19	H	0.165
20	H	0.165

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	-41.177	-0.236	0.000
y	-0.236	-42.409	0.000
z	0.000	0.000	-40.133

Traceless
	x	y	z
x	0.094	-0.236	0.000
y	-0.236	-1.754	0.000
z	0.000	0.000	1.660

Polar
3z²-r²	3.319
x²-y²	1.232
xy	-0.236
xz	0.000
yz	0.000

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

	x	y	z
x	9.297	1.176	0.000
y	1.176	10.804	0.000
z	0.000	0.000	8.355

<r²> (average value of r²) Å²

<r²>	323.239
(<r²>)^1/2	17.979

All results from a given calculation for C₆H₁₄ (Hexane)

using model chemistry: B3LYP/LANL2DZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for C6H14 (Hexane)

using model chemistry: B3LYP/LANL2DZ

States and conformations

All results from a given calculation for C₆H₁₄ (Hexane)