CCCBDB calculation results Page

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

Energy calculated at B3LYP/CEP-31G*

	hartrees
Energy at 0K	-42.330375
Energy at 298.15K	-42.345198
Nuclear repulsion energy	139.995863

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-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3100	2993	0.00
2	A_g	3033	2929	0.00
3	A_g	3026	2922	0.00
4	A_g	3013	2910	0.00
5	A_g	1508	1456	0.00
6	A_g	1490	1439	0.00
7	A_g	1483	1432	0.00
8	A_g	1410	1361	0.00
9	A_g	1406	1358	0.00
10	A_g	1319	1274	0.00
11	A_g	1149	1110	0.00
12	A_g	1065	1029	0.00
13	A_g	1010	975	0.00
14	A_g	895	864	0.00
15	A_g	358	346	0.00
16	A_g	287	277	0.00
17	A_u	3105	2999	272.18
18	A_u	3079	2973	63.62
19	A_u	3048	2944	0.30
20	A_u	1499	1448	16.20
21	A_u	1324	1279	0.89
22	A_u	1238	1196	0.04
23	A_u	1001	967	0.90
24	A_u	782	755	2.10
25	A_u	706	682	8.95
26	A_u	247	238	0.01
27	A_u	97	93	0.00
28	A_u	70	68	0.02
29	B_g	3103	2996	0.00
30	B_g	3065	2960	0.00
31	B_g	3032	2928	0.00
32	B_g	1500	1448	0.00
33	B_g	1325	1279	0.00
34	B_g	1294	1250	0.00
35	B_g	1163	1123	0.00
36	B_g	883	853	0.00
37	B_g	722	697	0.00
38	B_g	237	229	0.00
39	B_g	142	137	0.00
40	B_u	3100	2994	135.34
41	B_u	3032	2928	95.01
42	B_u	3030	2926	143.28
43	B_u	3015	2911	14.71
44	B_u	1510	1458	13.60
45	B_u	1499	1448	0.68
46	B_u	1483	1432	0.38
47	B_u	1410	1362	6.19
48	B_u	1375	1328	1.60
49	B_u	1251	1208	4.45
50	B_u	1066	1029	5.99
51	B_u	1045	1009	1.07
52	B_u	883	852	5.05
53	B_u	453	437	0.12
54	B_u	128	124	0.02

Unscaled Zero Point Vibrational Energy (zpe) 41245.2 cm^-1
Scaled (by 0.9657) Zero Point Vibrational Energy (zpe) 39830.5 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-31G*

A	B	C
0.47487	0.03703	0.03574

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

Geometric Data calculated at B3LYP/CEP-31G*

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.406	2.933	0.000
C2	-1.406	-2.933	0.000
C3	0.000	0.774	0.000
C4	0.000	-0.774	0.000
C5	-1.424	-1.385	0.000
C6	1.424	1.385	0.000
H7	-2.429	-3.351	0.000
H8	2.429	3.351	0.000
H9	0.882	3.323	0.892
H10	0.882	3.323	-0.892
H11	-0.882	-3.323	-0.892
H12	-0.882	-3.323	0.892
H13	1.978	1.021	-0.886
H14	1.978	1.021	0.886
H15	-1.978	-1.021	-0.886
H16	-1.978	-1.021	0.886
H17	-0.554	1.141	0.886
H18	-0.554	1.141	-0.886
H19	0.554	-1.141	-0.886
H20	0.554	-1.141	0.886

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		6.5060	2.5767	3.9653	5.1627	1.5487	7.3620	1.1045	1.1054	1.1054	6.7208	6.7208	2.1835	2.1835	5.2797	5.2797	2.7999	2.7999	4.2560	4.2560
C2	6.5060		3.9653	2.5767	1.5487	5.1627	1.1045	7.3620	6.7208	6.7208	1.1054	1.1054	5.2797	5.2797	2.1835	2.1835	4.2560	4.2560	2.7999	2.7999
C3	2.5767	3.9653		1.5485	2.5861	1.5490	4.7870	3.5409	2.8404	2.8404	4.2847	4.2847	2.1812	2.1812	2.8143	2.8143	1.1076	1.1076	2.1820	2.1820
C4	3.9653	2.5767	1.5485		1.5490	2.5861	3.5409	4.7870	4.2847	4.2847	2.8404	2.8404	2.8143	2.8143	2.1812	2.1812	2.1820	2.1820	1.1076	1.1076
C5	5.1627	1.5487	2.5861	1.5490		3.9720	2.2082	6.1047	5.3170	5.3170	2.2011	2.2011	4.2595	4.2595	1.1063	1.1063	2.8145	2.8145	2.1807	2.1807
C6	1.5487	5.1627	1.5490	2.5861	3.9720		6.1047	2.2082	2.2011	2.2011	5.3170	5.3170	1.1063	1.1063	4.2595	4.2595	2.1807	2.1807	2.8145	2.8145
H7	7.3620	1.1045	4.7870	3.5409	2.2082	6.1047		8.2771	7.5029	7.5029	1.7858	1.7858	6.2705	6.2705	2.5329	2.5329	4.9476	4.9476	3.8164	3.8164
H8	1.1045	7.3620	3.5409	4.7870	6.1047	2.2082	8.2771		1.7858	1.7858	7.5029	7.5029	2.5329	2.5329	6.2705	6.2705	3.8164	3.8164	4.9476	4.9476
H9	1.1054	6.7208	2.8404	4.2847	5.3170	2.2011	7.5029	1.7858		1.7836	7.1031	6.8755	3.1078	2.5492	5.4962	5.2008	2.6117	3.1594	4.8161	4.4760
H10	1.1054	6.7208	2.8404	4.2847	5.3170	2.2011	7.5029	1.7858	1.7836		6.8755	7.1031	2.5492	3.1078	5.2008	5.4962	3.1594	2.6117	4.4760	4.8161
H11	6.7208	1.1054	4.2847	2.8404	2.2011	5.3170	1.7858	7.5029	7.1031	6.8755		1.7836	5.2008	5.4962	2.5492	3.1078	4.8161	4.4760	2.6117	3.1594
H12	6.7208	1.1054	4.2847	2.8404	2.2011	5.3170	1.7858	7.5029	6.8755	7.1031	1.7836		5.4962	5.2008	3.1078	2.5492	4.4760	4.8161	3.1594	2.6117
H13	2.1835	5.2797	2.1812	2.8143	4.2595	1.1063	6.2705	2.5329	3.1078	2.5492	5.2008	5.4962		1.7715	4.4520	4.7915	3.0927	2.5348	2.5891	3.1373
H14	2.1835	5.2797	2.1812	2.8143	4.2595	1.1063	6.2705	2.5329	2.5492	3.1078	5.4962	5.2008	1.7715		4.7915	4.4520	2.5348	3.0927	3.1373	2.5891
H15	5.2797	2.1835	2.8143	2.1812	1.1063	4.2595	2.5329	6.2705	5.4962	5.2008	2.5492	3.1078	4.4520	4.7915		1.7715	3.1373	2.5891	2.5348	3.0927
H16	5.2797	2.1835	2.8143	2.1812	1.1063	4.2595	2.5329	6.2705	5.2008	5.4962	3.1078	2.5492	4.7915	4.4520	1.7715		2.5891	3.1373	3.0927	2.5348
H17	2.7999	4.2560	1.1076	2.1820	2.8145	2.1807	4.9476	3.8164	2.6117	3.1594	4.8161	4.4760	3.0927	2.5348	3.1373	2.5891		1.7721	3.0948	2.5372
H18	2.7999	4.2560	1.1076	2.1820	2.8145	2.1807	4.9476	3.8164	3.1594	2.6117	4.4760	4.8161	2.5348	3.0927	2.5891	3.1373	1.7721		2.5372	3.0948
H19	4.2560	2.7999	2.1820	1.1076	2.1807	2.8145	3.8164	4.9476	4.8161	4.4760	2.6117	3.1594	2.5891	3.1373	2.5348	3.0927	3.0948	2.5372		1.7721
H20	4.2560	2.7999	2.1820	1.1076	2.1807	2.8145	3.8164	4.9476	4.4760	4.8161	3.1594	2.6117	3.1373	2.5891	3.0927	2.5348	2.5372	3.0948	1.7721

picture of Hexane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C6	C3	112.564	C1	C6	H13	109.524
C1	C6	H14	109.524	C2	C5	C4	112.564
C2	C5	H15	109.524	C2	C5	H16	109.524
C3	C4	C5	113.208	C3	C4	H19	109.349
C3	C4	H20	109.349	C3	C6	H13	109.327
C3	C6	H14	109.327	C4	C3	C6	113.208
C4	C3	H17	109.349	C4	C3	H18	109.349
C4	C5	H15	109.327	C4	C5	H16	109.327
C5	C2	H7	111.568	C5	C2	H11	110.953
C5	C2	H12	110.953	C5	C4	H19	109.218
C5	C4	H20	109.218	C6	C1	H8	111.568
C6	C1	H9	110.953	C6	C1	H10	110.953
C6	C3	H17	109.218	C6	C3	H18	109.218
H7	C2	H11	107.818	H7	C2	H12	107.818
H8	C1	H9	107.818	H8	C1	H10	107.818
H9	C1	H10	107.562	H11	C2	H12	107.562
H13	C6	H14	106.384	H15	C5	H16	106.384
H17	C3	H18	106.263	H19	C4	H20	106.263

Electronic energy levels

Electronic state

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

Number	Element	Mulliken
1	C	-0.421
2	C	-0.421
3	C	-0.298
4	C	-0.298
5	C	-0.158
6	C	-0.158
7	H	0.173
8	H	0.173
9	H	0.131
10	H	0.131
11	H	0.131
12	H	0.131
13	H	0.113
14	H	0.113
15	H	0.113
16	H	0.113
17	H	0.108
18	H	0.108
19	H	0.108
20	H	0.108

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	-41.206	-0.414	0.000
y	-0.414	-42.851	0.000
z	0.000	0.000	-39.725

Traceless
	x	y	z
x	0.082	-0.414	0.000
y	-0.414	-2.385	0.000
z	0.000	0.000	2.303

Polar
3z²-r²	4.606
x²-y²	1.644
xy	-0.414
xz	0.000
yz	0.000

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

	x	y	z
x	9.486	1.462	0.000
y	1.462	11.604	0.000
z	0.000	0.000	8.246

<r²> (average value of r²) Å²

<r²>	264.021
(<r²>)^1/2	16.249

All results from a given calculation for C₆H₁₄ (Hexane)

using model chemistry: B3LYP/CEP-31G*

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/CEP-31G*

States and conformations

All results from a given calculation for C₆H₁₄ (Hexane)