CCCBDB calculation results Page

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

Energy calculated at PBEPBE/Def2TZVPP

	hartrees
Energy at 0K	-236.815902
Energy at 298.15K	-236.830721
HF Energy	-236.815902
Nuclear repulsion energy	243.312669

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/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3035	2998	0.00
2	A_g	2961	2925	0.00
3	A_g	2946	2911	0.00
4	A_g	2929	2894	0.00
5	A_g	1456	1438	0.00
6	A_g	1439	1421	0.00
7	A_g	1430	1413	0.00
8	A_g	1360	1344	0.00
9	A_g	1345	1328	0.00
10	A_g	1290	1274	0.00
11	A_g	1127	1113	0.00
12	A_g	1059	1046	0.00
13	A_g	1000	988	0.00
14	A_g	881	870	0.00
15	A_g	357	353	0.00
16	A_g	285	281	0.00
17	A_u	3028	2991	104.90
18	A_u	2992	2956	70.60
19	A_u	2964	2928	0.25
20	A_u	1448	1430	15.10
21	A_u	1289	1274	0.87
22	A_u	1210	1196	0.00
23	A_u	983	971	0.42
24	A_u	780	770	1.40
25	A_u	710	702	5.65
26	A_u	246	243	0.00
27	A_u	101	100	0.00
28	A_u	70	69	0.02
29	B_g	3027	2991	0.00
30	B_g	2981	2944	0.00
31	B_g	2951	2915	0.00
32	B_g	1448	1430	0.00
33	B_g	1287	1271	0.00
34	B_g	1263	1247	0.00
35	B_g	1164	1150	0.00
36	B_g	877	866	0.00
37	B_g	723	715	0.00
38	B_g	235	232	0.00
39	B_g	143	141	0.00
40	B_u	3035	2998	71.80
41	B_u	2961	2925	89.63
42	B_u	2950	2915	93.92
43	B_u	2934	2899	8.65
44	B_u	1461	1444	11.60
45	B_u	1447	1429	1.94
46	B_u	1431	1414	0.34
47	B_u	1357	1341	5.83
48	B_u	1335	1319	2.10
49	B_u	1227	1213	1.59
50	B_u	1053	1040	3.99
51	B_u	1031	1018	1.08
52	B_u	873	862	3.72
53	B_u	449	443	0.07
54	B_u	128	126	0.00

Unscaled Zero Point Vibrational Energy (zpe) 40242.6 cm^-1
Scaled (by 0.9879) Zero Point Vibrational Energy (zpe) 39755.7 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/Def2TZVPP

A	B	C
0.48544	0.03768	0.03639

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

Geometric Data calculated at PBEPBE/Def2TZVPP

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.415	2.902	0.000
C2	-1.415	-2.902	0.000
C3	0.007	0.766	0.000
C4	-0.007	-0.766	0.000
C5	-1.415	-1.371	0.000
C6	1.415	1.371	0.000
H7	-2.435	-3.310	0.000
H8	2.435	3.310	0.000
H9	0.897	3.297	0.887
H10	0.897	3.297	-0.887
H11	-0.897	-3.297	-0.887
H12	-0.897	-3.297	0.887
H13	1.966	1.002	-0.880
H14	1.966	1.002	0.880
H15	-1.966	-1.002	-0.880
H16	-1.966	-1.002	0.880
H17	-0.546	1.135	0.881
H18	-0.546	1.135	-0.881
H19	0.546	-1.135	-0.881
H20	0.546	-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		6.4576	2.5585	3.9342	5.1255	1.5309	7.3085	1.0990	1.0999	1.0999	6.6758	6.6758	2.1656	2.1656	5.2395	5.2395	2.7830	2.7830	4.2225	4.2225
C2	6.4576		3.9342	2.5585	1.5309	5.1255	1.0990	7.3085	6.6758	6.6758	1.0999	1.0999	5.2395	5.2395	2.1656	2.1656	4.2225	4.2225	2.7830	2.7830
C3	2.5585	3.9342		1.5318	2.5671	1.5322	4.7515	3.5167	2.8260	2.8260	4.2559	4.2559	2.1608	2.1608	2.7922	2.7922	1.1038	1.1038	2.1630	2.1630
C4	3.9342	2.5585	1.5318		1.5322	2.5671	3.5167	4.7515	4.2559	4.2559	2.8260	2.8260	2.7922	2.7922	2.1608	2.1608	2.1630	2.1630	1.1038	1.1038
C5	5.1255	1.5309	2.5671	1.5322		3.9407	2.1906	6.0611	5.2847	5.2847	2.1822	2.1822	4.2238	4.2238	1.1026	1.1026	2.7950	2.7950	2.1625	2.1625
C6	1.5309	5.1255	1.5322	2.5671	3.9407		6.0611	2.1906	2.1822	2.1822	5.2847	5.2847	1.1026	1.1026	4.2238	4.2238	2.1625	2.1625	2.7950	2.7950
H7	7.3085	1.0990	4.7515	3.5167	2.1906	6.0611		8.2184	7.4528	7.4528	1.7753	1.7753	6.2244	6.2244	2.5139	2.5139	4.9092	4.9092	3.7941	3.7941
H8	1.0990	7.3085	3.5167	4.7515	6.0611	2.1906	8.2184		1.7753	1.7753	7.4528	7.4528	2.5139	2.5139	6.2244	6.2244	3.7941	3.7941	4.9092	4.9092
H9	1.0999	6.6758	2.8260	4.2559	5.2847	2.1822	7.4528	1.7753		1.7737	7.0605	6.8341	3.0874	2.5316	5.4597	5.1658	2.5999	3.1440	4.7843	4.4457
H10	1.0999	6.6758	2.8260	4.2559	5.2847	2.1822	7.4528	1.7753	1.7737		6.8341	7.0605	2.5316	3.0874	5.1658	5.4597	3.1440	2.5999	4.4457	4.7843
H11	6.6758	1.0999	4.2559	2.8260	2.1822	5.2847	1.7753	7.4528	7.0605	6.8341		1.7737	5.1658	5.4597	2.5316	3.0874	4.7843	4.4457	2.5999	3.1440
H12	6.6758	1.0999	4.2559	2.8260	2.1822	5.2847	1.7753	7.4528	6.8341	7.0605	1.7737		5.4597	5.1658	3.0874	2.5316	4.4457	4.7843	3.1440	2.5999
H13	2.1656	5.2395	2.1608	2.7922	4.2238	1.1026	6.2244	2.5139	3.0874	2.5316	5.1658	5.4597		1.7607	4.4140	4.7523	3.0711	2.5158	2.5659	3.1123
H14	2.1656	5.2395	2.1608	2.7922	4.2238	1.1026	6.2244	2.5139	2.5316	3.0874	5.4597	5.1658	1.7607		4.7523	4.4140	2.5158	3.0711	3.1123	2.5659
H15	5.2395	2.1656	2.7922	2.1608	1.1026	4.2238	2.5139	6.2244	5.4597	5.1658	2.5316	3.0874	4.4140	4.7523		1.7607	3.1123	2.5659	2.5158	3.0711
H16	5.2395	2.1656	2.7922	2.1608	1.1026	4.2238	2.5139	6.2244	5.1658	5.4597	3.0874	2.5316	4.7523	4.4140	1.7607		2.5659	3.1123	3.0711	2.5158
H17	2.7830	4.2225	1.1038	2.1630	2.7950	2.1625	4.9092	3.7941	2.5999	3.1440	4.7843	4.4457	3.0711	2.5158	3.1123	2.5659		1.7622	3.0737	2.5184
H18	2.7830	4.2225	1.1038	2.1630	2.7950	2.1625	4.9092	3.7941	3.1440	2.5999	4.4457	4.7843	2.5158	3.0711	2.5659	3.1123	1.7622		2.5184	3.0737
H19	4.2225	2.7830	2.1630	1.1038	2.1625	2.7950	3.7941	4.9092	4.7843	4.4457	2.5999	3.1440	2.5659	3.1123	2.5158	3.0711	3.0737	2.5184		1.7622
H20	4.2225	2.7830	2.1630	1.1038	2.1625	2.7950	3.7941	4.9092	4.4457	4.7843	3.1440	2.5999	3.1123	2.5659	3.0711	2.5158	2.5184	3.0737	1.7622

picture of Hexane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C6	C3	113.280	C1	C6	H13	109.565
C1	C6	H14	109.565	C2	C5	C4	113.280
C2	C5	H15	109.565	C2	C5	H16	109.565
C3	C4	C5	113.823	C3	C4	H19	109.233
C3	C4	H20	109.233	C3	C6	H13	109.100
C3	C6	H14	109.100	C4	C3	C6	113.823
C4	C3	H17	109.233	C4	C3	H18	109.233
C4	C5	H15	109.100	C4	C5	H16	109.100
C5	C2	H7	111.760	C5	C2	H11	111.030
C5	C2	H12	111.030	C5	C4	H19	109.164
C5	C4	H20	109.164	C6	C1	H8	111.760
C6	C1	H9	111.030	C6	C1	H10	111.030
C6	C3	H17	109.164	C6	C3	H18	109.164
H7	C2	H11	107.681	H7	C2	H12	107.681
H8	C1	H9	107.681	H8	C1	H10	107.681
H9	C1	H10	107.466	H11	C2	H12	107.466
H13	C6	H14	105.968	H15	C5	H16	105.968
H17	C3	H18	105.922	H19	C4	H20	105.922

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.257
2	C	-0.257
3	C	-0.087
4	C	-0.087
5	C	-0.078
6	C	-0.078
7	H	0.079
8	H	0.079
9	H	0.073
10	H	0.073
11	H	0.073
12	H	0.073
13	H	0.052
14	H	0.052
15	H	0.052
16	H	0.052
17	H	0.046
18	H	0.046
19	H	0.046
20	H	0.046

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	-42.486	-0.029	0.000
y	-0.029	-43.718	0.000
z	0.000	0.000	-41.448

Traceless
	x	y	z
x	0.097	-0.029	0.000
y	-0.029	-1.751	0.000
z	0.000	0.000	1.654

Polar
3z²-r²	3.308
x²-y²	1.232
xy	-0.029
xz	0.000
yz	0.000

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

	x	y	z
x	11.612	1.505	0.000
y	1.505	13.644	0.000
z	0.000	0.000	10.188

<r²> (average value of r²) Å²

<r²>	320.211
(<r²>)^1/2	17.894

All results from a given calculation for C₆H₁₄ (Hexane)

using model chemistry: PBEPBE/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: PBEPBE/Def2TZVPP

States and conformations

All results from a given calculation for C₆H₁₄ (Hexane)