CCCBDB calculation results Page

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

Energy calculated at HF/LANL2DZ

	hartrees
Energy at 0K	-235.294942
Energy at 298.15K	-235.310336
Nuclear repulsion energy	243.551671

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/LANL2DZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3267	2940	0.00
2	A_g	3196	2876	0.00
3	A_g	3183	2864	0.00
4	A_g	3181	2862	0.00
5	A_g	1655	1490	0.00
6	A_g	1646	1481	0.00
7	A_g	1642	1478	0.00
8	A_g	1565	1409	0.00
9	A_g	1541	1386	0.00
10	A_g	1483	1335	0.00
11	A_g	1265	1138	0.00
12	A_g	1162	1046	0.00
13	A_g	1086	977	0.00
14	A_g	987	888	0.00
15	A_g	391	352	0.00
16	A_g	318	287	0.00
17	A_u	3274	2946	331.05
18	A_u	3249	2924	48.10
19	A_u	3217	2895	0.07
20	A_u	1646	1482	18.78
21	A_u	1452	1307	0.90
22	A_u	1375	1237	0.00
23	A_u	1108	997	0.67
24	A_u	889	800	1.62
25	A_u	796	716	5.43
26	A_u	257	232	0.00
27	A_u	103	92	0.00
28	A_u	75	68	0.01
29	B_g	3271	2943	0.00
30	B_g	3232	2909	0.00
31	B_g	3209	2888	0.00
32	B_g	1647	1482	0.00
33	B_g	1445	1300	0.00
34	B_g	1426	1283	0.00
35	B_g	1333	1200	0.00
36	B_g	998	898	0.00
37	B_g	817	735	0.00
38	B_g	247	223	0.00
39	B_g	152	137	0.00
40	B_u	3268	2940	170.07
41	B_u	3195	2875	118.42
42	B_u	3188	2869	186.98
43	B_u	3178	2860	26.14
44	B_u	1662	1496	16.11
45	B_u	1648	1483	4.07
46	B_u	1643	1478	1.16
47	B_u	1564	1407	12.24
48	B_u	1529	1376	1.03
49	B_u	1413	1272	0.27
50	B_u	1180	1062	8.67
51	B_u	1140	1026	0.09
52	B_u	954	858	3.97
53	B_u	502	451	0.09
54	B_u	142	128	0.02

Unscaled Zero Point Vibrational Energy (zpe) 44496.0 cm^-1
Scaled (by 0.8999) Zero Point Vibrational Energy (zpe) 40041.9 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/LANL2DZ

A	B	C
0.48849	0.03752	0.03623

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

Geometric Data calculated at HF/LANL2DZ

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.405	2.912	0.000
C2	-1.405	-2.912	0.000
C3	0.000	0.769	0.000
C4	0.000	-0.769	0.000
C5	-1.414	-1.375	0.000
C6	1.414	1.375	0.000
H7	-2.414	-3.312	0.000
H8	2.414	3.312	0.000
H9	0.895	3.298	0.877
H10	0.895	3.298	-0.877
H11	-0.895	-3.298	-0.877
H12	-0.895	-3.298	0.877
H13	1.957	1.017	-0.871
H14	1.957	1.017	0.871
H15	-1.957	-1.017	-0.871
H16	-1.957	-1.017	0.871
H17	-0.543	1.129	0.872
H18	-0.543	1.129	-0.872
H19	0.543	-1.129	-0.872
H20	0.543	-1.129	0.872

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		6.4669	2.5627	3.9402	5.1309	1.5374	7.3024	1.0855	1.0858	1.0858	6.6799	6.6799	2.1574	2.1574	5.2447	5.2447	2.7811	2.7811	4.2228	4.2228
C2	6.4669		3.9402	2.5627	1.5374	5.1309	1.0855	7.3024	6.6799	6.6799	1.0858	1.0858	5.2447	5.2447	2.1574	2.1574	4.2228	4.2228	2.7811	2.7811
C3	2.5627	3.9402		1.5380	2.5682	1.5384	4.7415	3.5064	2.8221	2.8221	4.2553	4.2553	2.1568	2.1568	2.7895	2.7895	1.0879	1.0879	2.1576	2.1576
C4	3.9402	2.5627	1.5380		1.5384	2.5682	3.5064	4.7415	4.2553	4.2553	2.8221	2.8221	2.7895	2.7895	2.1568	2.1568	2.1576	2.1576	1.0879	1.0879
C5	5.1309	1.5374	2.5682	1.5384		3.9444	2.1800	6.0515	5.2850	5.2850	2.1765	2.1765	4.2247	4.2247	1.0871	1.0871	2.7904	2.7904	2.1562	2.1562
C6	1.5374	5.1309	1.5384	2.5682	3.9444		6.0515	2.1800	2.1765	2.1765	5.2850	5.2850	1.0871	1.0871	4.2247	4.2247	2.1562	2.1562	2.7904	2.7904
H7	7.3024	1.0855	4.7415	3.5064	2.1800	6.0515		8.1968	7.4433	7.4433	1.7549	1.7549	6.2139	6.2139	2.4963	2.4963	4.8969	4.8969	3.7775	3.7775
H8	1.0855	7.3024	3.5064	4.7415	6.0515	2.1800	8.1968		1.7549	1.7549	7.4433	7.4433	2.4963	2.4963	6.2139	6.2139	3.7775	3.7775	4.8969	4.8969
H9	1.0858	6.6799	2.8221	4.2553	5.2850	2.1765	7.4433	1.7549		1.7547	7.0554	6.8337	3.0638	2.5159	5.4599	5.1724	2.6020	3.1352	4.7723	4.4403
H10	1.0858	6.6799	2.8221	4.2553	5.2850	2.1765	7.4433	1.7549	1.7547		6.8337	7.0554	2.5159	3.0638	5.1724	5.4599	3.1352	2.6020	4.4403	4.7723
H11	6.6799	1.0858	4.2553	2.8221	2.1765	5.2850	1.7549	7.4433	7.0554	6.8337		1.7547	5.1724	5.4599	2.5159	3.0638	4.7723	4.4403	2.6020	3.1352
H12	6.6799	1.0858	4.2553	2.8221	2.1765	5.2850	1.7549	7.4433	6.8337	7.0554	1.7547		5.4599	5.1724	3.0638	2.5159	4.4403	4.7723	3.1352	2.6020
H13	2.1574	5.2447	2.1568	2.7895	4.2247	1.0871	6.2139	2.4963	3.0638	2.5159	5.1724	5.4599		1.7421	4.4120	4.7435	3.0496	2.5026	2.5703	3.1054
H14	2.1574	5.2447	2.1568	2.7895	4.2247	1.0871	6.2139	2.4963	2.5159	3.0638	5.4599	5.1724	1.7421		4.7435	4.4120	2.5026	3.0496	3.1054	2.5703
H15	5.2447	2.1574	2.7895	2.1568	1.0871	4.2247	2.4963	6.2139	5.4599	5.1724	2.5159	3.0638	4.4120	4.7435		1.7421	3.1054	2.5703	2.5026	3.0496
H16	5.2447	2.1574	2.7895	2.1568	1.0871	4.2247	2.4963	6.2139	5.1724	5.4599	3.0638	2.5159	4.7435	4.4120	1.7421		2.5703	3.1054	3.0496	2.5026
H17	2.7811	4.2228	1.0879	2.1576	2.7904	2.1562	4.8969	3.7775	2.6020	3.1352	4.7723	4.4403	3.0496	2.5026	3.1054	2.5703		1.7431	3.0516	2.5048
H18	2.7811	4.2228	1.0879	2.1576	2.7904	2.1562	4.8969	3.7775	3.1352	2.6020	4.4403	4.7723	2.5026	3.0496	2.5703	3.1054	1.7431		2.5048	3.0516
H19	4.2228	2.7811	2.1576	1.0879	2.1562	2.7904	3.7775	4.8969	4.7723	4.4403	2.6020	3.1352	2.5703	3.1054	2.5026	3.0496	3.0516	2.5048		1.7431
H20	4.2228	2.7811	2.1576	1.0879	2.1562	2.7904	3.7775	4.8969	4.4403	4.7723	3.1352	2.6020	3.1054	2.5703	3.0496	2.5026	2.5048	3.0516	1.7431

picture of Hexane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C6	C3	112.857	C1	C6	H13	109.374
C1	C6	H14	109.374	C2	C5	C4	112.857
C2	C5	H15	109.374	C2	C5	H16	109.374
C3	C4	C5	113.189	C3	C4	H19	109.306
C3	C4	H20	109.306	C3	C6	H13	109.266
C3	C6	H14	109.266	C4	C3	C6	113.189
C4	C3	H17	109.306	C4	C3	H18	109.306
C4	C5	H15	109.266	C4	C5	H16	109.266
C5	C2	H7	111.263	C5	C2	H11	110.962
C5	C2	H12	110.962	C5	C4	H19	109.170
C5	C4	H20	109.170	C6	C1	H8	111.263
C6	C1	H9	110.962	C6	C1	H10	110.962
C6	C3	H17	109.170	C6	C3	H18	109.170
H7	C2	H11	107.849	H7	C2	H12	107.849
H8	C1	H9	107.849	H8	C1	H10	107.849
H9	C1	H10	107.803	H11	C2	H12	107.803
H13	C6	H14	106.504	H15	C5	H16	106.504
H17	C3	H18	106.480	H19	C4	H20	106.480

Electronic energy levels

Electronic state

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

Number	Element	Mulliken
1	C	-0.565
2	C	-0.565
3	C	-0.259
4	C	-0.259
5	C	-0.264
6	C	-0.264
7	H	0.175
8	H	0.175
9	H	0.165
10	H	0.165
11	H	0.165
12	H	0.165
13	H	0.149
14	H	0.149
15	H	0.149
16	H	0.149
17	H	0.143
18	H	0.143
19	H	0.143
20	H	0.143

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	-42.339	-0.192	0.000
y	-0.192	-43.595	0.000
z	0.000	0.000	-41.207

Traceless
	x	y	z
x	0.062	-0.192	0.000
y	-0.192	-1.822	0.000
z	0.000	0.000	1.760

Polar
3z²-r²	3.520
x²-y²	1.256
xy	-0.192
xz	0.000
yz	0.000

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

	x	y	z
x	8.940	0.954	0.000
y	0.954	10.147	0.000
z	0.000	0.000	8.195

<r²> (average value of r²) Å²

<r²>	320.890
(<r²>)^1/2	17.913

All results from a given calculation for C₆H₁₄ (Hexane)

using model chemistry: HF/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: HF/LANL2DZ

States and conformations

All results from a given calculation for C₆H₁₄ (Hexane)