CCCBDB calculation results Page

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

Energy calculated at HF/Def2TZVPP

	hartrees
Energy at 0K	-235.457496
Energy at 298.15K	-235.472918
HF Energy	-235.457496
Nuclear repulsion energy	244.865839

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 HF/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3211	2910	0.00
2	A_g	3153	2858	0.00
3	A_g	3143	2849	0.00
4	A_g	3132	2839	0.00
5	A_g	1625	1473	0.00
6	A_g	1609	1458	0.00
7	A_g	1607	1456	0.00
8	A_g	1544	1399	0.00
9	A_g	1537	1393	0.00
10	A_g	1458	1322	0.00
11	A_g	1249	1132	0.00
12	A_g	1133	1027	0.00
13	A_g	1070	970	0.00
14	A_g	971	880	0.00
15	A_g	390	353	0.00
16	A_g	317	287	0.00
17	A_u	3211	2911	237.53
18	A_u	3185	2887	45.99
19	A_u	3152	2857	0.01
20	A_u	1614	1463	12.16
21	A_u	1444	1309	0.89
22	A_u	1357	1230	0.06
23	A_u	1087	985	0.16
24	A_u	866	785	0.62
25	A_u	779	706	2.94
26	A_u	269	244	0.00
27	A_u	107	97	0.00
28	A_u	79	72	0.01
29	B_g	3209	2908	0.00
30	B_g	3168	2871	0.00
31	B_g	3144	2849	0.00
32	B_g	1614	1463	0.00
33	B_g	1438	1304	0.00
34	B_g	1414	1282	0.00
35	B_g	1310	1188	0.00
36	B_g	975	884	0.00
37	B_g	797	722	0.00
38	B_g	257	233	0.00
39	B_g	158	143	0.00
40	B_u	3211	2911	130.44
41	B_u	3152	2857	88.97
42	B_u	3148	2854	140.25
43	B_u	3132	2839	5.46
44	B_u	1632	1479	8.24
45	B_u	1616	1465	1.56
46	B_u	1605	1455	0.89
47	B_u	1539	1395	4.37
48	B_u	1515	1373	1.02
49	B_u	1380	1251	4.17
50	B_u	1155	1047	2.22
51	B_u	1117	1012	0.14
52	B_u	943	855	1.85
53	B_u	497	451	0.06
54	B_u	141	128	0.00

Unscaled Zero Point Vibrational Energy (zpe) 43781.4 cm^-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 39683.4 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 HF/Def2TZVPP

A	B	C
0.49434	0.03798	0.03668

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

Geometric Data calculated at HF/Def2TZVPP

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.407	2.892	0.000
C2	-1.407	-2.892	0.000
C3	0.006	0.763	0.000
C4	-0.006	-0.763	0.000
C5	-1.407	-1.367	0.000
C6	1.407	1.367	0.000
H7	-2.415	-3.289	0.000
H8	2.415	3.289	0.000
H9	0.899	3.283	0.875
H10	0.899	3.283	-0.875
H11	-0.899	-3.283	-0.875
H12	-0.899	-3.283	0.875
H13	1.952	1.008	-0.868
H14	1.952	1.008	0.868
H15	-1.952	-1.008	-0.868
H16	-1.952	-1.008	0.868
H17	-0.539	1.125	0.869
H18	-0.539	1.125	-0.869
H19	0.539	-1.125	-0.869
H20	0.539	-1.125	0.869

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		6.4322	2.5490	3.9183	5.1050	1.5246	7.2671	1.0834	1.0844	1.0844	6.6492	6.6492	2.1449	2.1449	5.2195	5.2195	2.7684	2.7684	4.2003	4.2003
C2	6.4322		3.9183	2.5490	1.5246	5.1050	1.0834	7.2671	6.6492	6.6492	1.0844	1.0844	5.2195	5.2195	2.1449	2.1449	4.2003	4.2003	2.7684	2.7684
C3	2.5490	3.9183		1.5257	2.5560	1.5263	4.7197	3.4909	2.8132	2.8132	4.2368	4.2368	2.1451	2.1451	2.7785	2.7785	1.0871	1.0871	2.1452	2.1452
C4	3.9183	2.5490	1.5257		1.5263	2.5560	3.4909	4.7197	4.2368	4.2368	2.8132	2.8132	2.7785	2.7785	2.1451	2.1451	2.1452	2.1452	1.0871	1.0871
C5	5.1050	1.5246	2.5560	1.5263		3.9240	2.1698	6.0240	5.2639	5.2639	2.1659	2.1659	4.2044	4.2044	1.0861	1.0861	2.7783	2.7783	2.1446	2.1446
C6	1.5246	5.1050	1.5263	2.5560	3.9240		6.0240	2.1698	2.1659	2.1659	5.2639	5.2639	1.0861	1.0861	4.2044	4.2044	2.1446	2.1446	2.7783	2.7783
H7	7.2671	1.0834	4.7197	3.4909	2.1698	6.0240		8.1607	7.4119	7.4119	1.7501	1.7501	6.1875	6.1875	2.4842	2.4842	4.8739	4.8739	3.7634	3.7634
H8	1.0834	7.2671	3.4909	4.7197	6.0240	2.1698	8.1607		1.7501	1.7501	7.4119	7.4119	2.4842	2.4842	6.1875	6.1875	3.7634	3.7634	4.8739	4.8739
H9	1.0844	6.6492	2.8132	4.2368	5.2639	2.1659	7.4119	1.7501		1.7500	7.0286	6.8073	3.0530	2.5064	5.4384	5.1515	2.5933	3.1249	4.7534	4.4221
H10	1.0844	6.6492	2.8132	4.2368	5.2639	2.1659	7.4119	1.7501	1.7500		6.8073	7.0286	2.5064	3.0530	5.1515	5.4384	3.1249	2.5933	4.4221	4.7534
H11	6.6492	1.0844	4.2368	2.8132	2.1659	5.2639	1.7501	7.4119	7.0286	6.8073		1.7500	5.1515	5.4384	2.5064	3.0530	4.7534	4.4221	2.5933	3.1249
H12	6.6492	1.0844	4.2368	2.8132	2.1659	5.2639	1.7501	7.4119	6.8073	7.0286	1.7500		5.4384	5.1515	3.0530	2.5064	4.4221	4.7534	3.1249	2.5933
H13	2.1449	5.2195	2.1451	2.7785	4.2044	1.0861	6.1875	2.4842	3.0530	2.5064	5.1515	5.4384		1.7362	4.3932	4.7239	3.0385	2.4933	2.5582	3.0920
H14	2.1449	5.2195	2.1451	2.7785	4.2044	1.0861	6.1875	2.4842	2.5064	3.0530	5.4384	5.1515	1.7362		4.7239	4.3932	2.4933	3.0385	3.0920	2.5582
H15	5.2195	2.1449	2.7785	2.1451	1.0861	4.2044	2.4842	6.1875	5.4384	5.1515	2.5064	3.0530	4.3932	4.7239		1.7362	3.0920	2.5582	2.4933	3.0385
H16	5.2195	2.1449	2.7785	2.1451	1.0861	4.2044	2.4842	6.1875	5.1515	5.4384	3.0530	2.5064	4.7239	4.3932	1.7362		2.5582	3.0920	3.0385	2.4933
H17	2.7684	4.2003	1.0871	2.1452	2.7783	2.1446	4.8739	3.7634	2.5933	3.1249	4.7534	4.4221	3.0385	2.4933	3.0920	2.5582		1.7371	3.0396	2.4944
H18	2.7684	4.2003	1.0871	2.1452	2.7783	2.1446	4.8739	3.7634	3.1249	2.5933	4.4221	4.7534	2.4933	3.0385	2.5582	3.0920	1.7371		2.4944	3.0396
H19	4.2003	2.7684	2.1452	1.0871	2.1446	2.7783	3.7634	4.8739	4.7534	4.4221	2.5933	3.1249	2.5582	3.0920	2.4933	3.0385	3.0396	2.4944		1.7371
H20	4.2003	2.7684	2.1452	1.0871	2.1446	2.7783	3.7634	4.8739	4.4221	4.7534	3.1249	2.5933	3.0920	2.5582	3.0385	2.4933	2.4944	3.0396	1.7371

picture of Hexane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C6	C3	113.339	C1	C6	H13	109.333
C1	C6	H14	109.333	C2	C5	C4	113.339
C2	C5	H15	109.333	C2	C5	H16	109.333
C3	C4	C5	113.755	C3	C4	H19	109.226
C3	C4	H20	109.226	C3	C6	H13	109.232
C3	C6	H14	109.232	C4	C3	C6	113.755
C4	C3	H17	109.226	C4	C3	H18	109.226
C4	C5	H15	109.232	C4	C5	H16	109.232
C5	C2	H7	111.487	C5	C2	H11	111.115
C5	C2	H12	111.115	C5	C4	H19	109.143
C5	C4	H20	109.143	C6	C1	H8	111.487
C6	C1	H9	111.115	C6	C1	H10	111.115
C6	C3	H17	109.143	C6	C3	H18	109.143
H7	C2	H11	107.674	H7	C2	H12	107.674
H8	C1	H9	107.674	H8	C1	H10	107.674
H9	C1	H10	107.592	H11	C2	H12	107.592
H13	C6	H14	106.117	H15	C5	H16	106.117
H17	C3	H18	106.062	H19	C4	H20	106.062

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	-0.188
2	C	-0.188
3	C	-0.056
4	C	-0.056
5	C	-0.018
6	C	-0.018
7	H	0.060
8	H	0.060
9	H	0.047
10	H	0.047
11	H	0.047
12	H	0.047
13	H	0.026
14	H	0.026
15	H	0.026
16	H	0.026
17	H	0.029
18	H	0.029
19	H	0.029
20	H	0.029

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	-42.322	-0.166	0.000
y	-0.166	-43.732	0.000
z	0.000	0.000	-41.156

Traceless
	x	y	z
x	0.122	-0.166	0.000
y	-0.166	-1.993	0.000
z	0.000	0.000	1.871

Polar
3z²-r²	3.743
x²-y²	1.410
xy	-0.166
xz	0.000
yz	0.000

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

	x	y	z
x	10.407	1.172	0.000
y	1.172	11.987	0.000
z	0.000	0.000	9.330

<r²> (average value of r²) Å²

<r²>	317.489
(<r²>)^1/2	17.818

All results from a given calculation for C₆H₁₄ (Hexane)

using model chemistry: HF/Def2TZVPP

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: HF/Def2TZVPP

States and conformations

All results from a given calculation for C₆H₁₄ (Hexane)