CCCBDB calculation results Page

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

Energy calculated at PBEPBE/cc-pVTZ

	hartrees
Energy at 0K	-236.809471
Energy at 298.15K	-236.824312
Nuclear repulsion energy	243.272248

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 PBEPBE/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3031	3010	0.00
2	A_g	2959	2939	0.00
3	A_g	2946	2926	0.00
4	A_g	2929	2909	0.00
5	A_g	1456	1446	0.00
6	A_g	1439	1429	0.00
7	A_g	1430	1420	0.00
8	A_g	1359	1350	0.00
9	A_g	1344	1334	0.00
10	A_g	1289	1280	0.00
11	A_g	1127	1119	0.00
12	A_g	1056	1049	0.00
13	A_g	998	991	0.00
14	A_g	880	874	0.00
15	A_g	356	354	0.00
16	A_g	284	282	0.00
17	A_u	3025	3004	110.55
18	A_u	2990	2970	71.22
19	A_u	2962	2942	0.21
20	A_u	1448	1438	14.48
21	A_u	1289	1280	0.85
22	A_u	1210	1202	0.00
23	A_u	983	976	0.44
24	A_u	779	774	1.42
25	A_u	710	705	5.78
26	A_u	246	244	0.00
27	A_u	101	101	0.00
28	A_u	70	69	0.02
29	B_g	3024	3003	0.00
30	B_g	2979	2958	0.00
31	B_g	2949	2929	0.00
32	B_g	1448	1438	0.00
33	B_g	1287	1278	0.00
34	B_g	1263	1254	0.00
35	B_g	1164	1156	0.00
36	B_g	876	870	0.00
37	B_g	723	718	0.00
38	B_g	235	234	0.00
39	B_g	143	142	0.00
40	B_u	3031	3010	74.98
41	B_u	2959	2939	93.82
42	B_u	2950	2929	92.35
43	B_u	2934	2914	7.92
44	B_u	1462	1452	10.67
45	B_u	1447	1437	1.87
46	B_u	1431	1421	0.36
47	B_u	1356	1347	5.48
48	B_u	1334	1325	2.17
49	B_u	1227	1218	1.71
50	B_u	1051	1044	4.17
51	B_u	1029	1022	1.12
52	B_u	871	865	3.72
53	B_u	448	445	0.07
54	B_u	127	126	0.00

Unscaled Zero Point Vibrational Energy (zpe) 40221.8 cm^-1
Scaled (by 0.9931) Zero Point Vibrational Energy (zpe) 39944.3 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 PBEPBE/cc-pVTZ

A	B	C
0.48541	0.03766	0.03637

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

Geometric Data calculated at PBEPBE/cc-pVTZ

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.414	2.898	0.000
C2	-1.414	-2.898	0.000
C3	0.007	0.765	0.000
C4	-0.007	-0.765	0.000
C5	-1.414	-1.368	0.000
C6	1.414	1.368	0.000
H7	-2.436	-3.304	0.000
H8	2.436	3.304	0.000
H9	0.897	3.294	0.887
H10	0.897	3.294	-0.887
H11	-0.897	-3.294	-0.887
H12	-0.897	-3.294	0.887
H13	1.966	0.999	-0.881
H14	1.966	0.999	0.881
H15	-1.966	-0.999	-0.881
H16	-1.966	-0.999	0.881
H17	-0.547	1.135	0.881
H18	-0.547	1.135	-0.881
H19	0.547	-1.135	-0.881
H20	0.547	-1.135	0.881

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		6.4497	2.5555	3.9295	5.1189	1.5299	7.2997	1.0991	1.1003	1.1003	6.6691	6.6691	2.1648	2.1648	5.2335	5.2335	2.7806	2.7806	4.2182	4.2182
C2	6.4497		3.9295	2.5555	1.5299	5.1189	1.0991	7.2997	6.6691	6.6691	1.1003	1.1003	5.2335	5.2335	2.1648	2.1648	4.2182	4.2182	2.7806	2.7806
C3	2.5555	3.9295		1.5308	2.5634	1.5312	4.7457	3.5134	2.8241	2.8241	4.2526	4.2526	2.1607	2.1607	2.7891	2.7891	1.1041	1.1041	2.1629	2.1629
C4	3.9295	2.5555	1.5308		1.5312	2.5634	3.5134	4.7457	4.2526	4.2526	2.8241	2.8241	2.7891	2.7891	2.1607	2.1607	2.1629	2.1629	1.1041	1.1041
C5	5.1189	1.5299	2.5634	1.5312		3.9355	2.1884	6.0539	5.2792	5.2792	2.1824	2.1824	4.2195	4.2195	1.1028	1.1028	2.7918	2.7918	2.1622	2.1622
C6	1.5299	5.1189	1.5312	2.5634	3.9355		6.0539	2.1884	2.1824	2.1824	5.2792	5.2792	1.1028	1.1028	4.2195	4.2195	2.1622	2.1622	2.7918	2.7918
H7	7.2997	1.0991	4.7457	3.5134	2.1884	6.0539		8.2091	7.4451	7.4451	1.7759	1.7759	6.2180	6.2180	2.5114	2.5114	4.9035	4.9035	3.7915	3.7915
H8	1.0991	7.2997	3.5134	4.7457	6.0539	2.1884	8.2091		1.7759	1.7759	7.4451	7.4451	2.5114	2.5114	6.2180	6.2180	3.7915	3.7915	4.9035	4.9035
H9	1.1003	6.6691	2.8241	4.2526	5.2792	2.1824	7.4451	1.7759		1.7740	7.0553	6.8286	3.0877	2.5316	5.4549	5.1605	2.5979	3.1426	4.7817	4.4428
H10	1.1003	6.6691	2.8241	4.2526	5.2792	2.1824	7.4451	1.7759	1.7740		6.8286	7.0553	2.5316	3.0877	5.1605	5.4549	3.1426	2.5979	4.4428	4.7817
H11	6.6691	1.1003	4.2526	2.8241	2.1824	5.2792	1.7759	7.4451	7.0553	6.8286		1.7740	5.1605	5.4549	2.5316	3.0877	4.7817	4.4428	2.5979	3.1426
H12	6.6691	1.1003	4.2526	2.8241	2.1824	5.2792	1.7759	7.4451	6.8286	7.0553	1.7740		5.4549	5.1605	3.0877	2.5316	4.4428	4.7817	3.1426	2.5979
H13	2.1648	5.2335	2.1607	2.7891	4.2195	1.1028	6.2180	2.5114	3.0877	2.5316	5.1605	5.4549		1.7613	4.4102	4.7489	3.0716	2.5160	2.5626	3.1099
H14	2.1648	5.2335	2.1607	2.7891	4.2195	1.1028	6.2180	2.5114	2.5316	3.0877	5.4549	5.1605	1.7613		4.7489	4.4102	2.5160	3.0716	3.1099	2.5626
H15	5.2335	2.1648	2.7891	2.1607	1.1028	4.2195	2.5114	6.2180	5.4549	5.1605	2.5316	3.0877	4.4102	4.7489		1.7613	3.1099	2.5626	2.5160	3.0716
H16	5.2335	2.1648	2.7891	2.1607	1.1028	4.2195	2.5114	6.2180	5.1605	5.4549	3.0877	2.5316	4.7489	4.4102	1.7613		2.5626	3.1099	3.0716	2.5160
H17	2.7806	4.2182	1.1041	2.1629	2.7918	2.1622	4.9035	3.7915	2.5979	3.1426	4.7817	4.4428	3.0716	2.5160	3.1099	2.5626		1.7626	3.0742	2.5188
H18	2.7806	4.2182	1.1041	2.1629	2.7918	2.1622	4.9035	3.7915	3.1426	2.5979	4.4428	4.7817	2.5160	3.0716	2.5626	3.1099	1.7626		2.5188	3.0742
H19	4.2182	2.7806	2.1629	1.1041	2.1622	2.7918	3.7915	4.9035	4.7817	4.4428	2.5979	3.1426	2.5626	3.1099	2.5160	3.0716	3.0742	2.5188		1.7626
H20	4.2182	2.7806	2.1629	1.1041	2.1622	2.7918	3.7915	4.9035	4.4428	4.7817	3.1426	2.5979	3.1099	2.5626	3.0716	2.5160	2.5188	3.0742	1.7626

picture of Hexane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C6	C3	113.196	C1	C6	H13	109.558
C1	C6	H14	109.558	C2	C5	C4	113.196
C2	C5	H15	109.558	C2	C5	H16	109.558
C3	C4	C5	113.686	C3	C4	H19	109.276
C3	C4	H20	109.276	C3	C6	H13	109.147
C3	C6	H14	109.147	C4	C3	C6	113.686
C4	C3	H17	109.276	C4	C3	H18	109.276
C4	C5	H15	109.147	C4	C5	H16	109.147
C5	C2	H7	111.645	C5	C2	H11	111.092
C5	C2	H12	111.092	C5	C4	H19	109.196
C5	C4	H20	109.196	C6	C1	H8	111.645
C6	C1	H9	111.092	C6	C1	H10	111.092
C6	C3	H17	109.196	C6	C3	H18	109.196
H7	C2	H11	107.688	H7	C2	H12	107.688
H8	C1	H9	107.688	H8	C1	H10	107.688
H9	C1	H10	107.444	H11	C2	H12	107.444
H13	C6	H14	105.979	H15	C5	H16	105.979
H17	C3	H18	105.920	H19	C4	H20	105.920

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.295
2	C	-0.295
3	C	-0.126
4	C	-0.126
5	C	-0.143
6	C	-0.143
7	H	0.094
8	H	0.094
9	H	0.089
10	H	0.089
11	H	0.089
12	H	0.089
13	H	0.077
14	H	0.077
15	H	0.077
16	H	0.077
17	H	0.069
18	H	0.069
19	H	0.069
20	H	0.069

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	-42.417	-0.038	0.000
y	-0.038	-43.629	0.000
z	0.000	0.000	-41.419

Traceless
	x	y	z
x	0.107	-0.038	0.000
y	-0.038	-1.711	0.000
z	0.000	0.000	1.604

Polar
3z²-r²	3.208
x²-y²	1.211
xy	-0.038
xz	0.000
yz	0.000

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

	x	y	z
x	11.466	1.500	0.000
y	1.500	13.475	0.000
z	0.000	0.000	10.036

<r²> (average value of r²) Å²

<r²>	320.304
(<r²>)^1/2	17.897

All results from a given calculation for C₆H₁₄ (Hexane)

using model chemistry: PBEPBE/cc-pVTZ

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: PBEPBE/cc-pVTZ

States and conformations

All results from a given calculation for C₆H₁₄ (Hexane)