CCCBDB calculation results Page

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

Energy calculated at wB97X-D/cc-pVTZ

	hartrees
Energy at 0K	-237.095847
Energy at 298.15K	-237.110875
HF Energy	-237.095847
Nuclear repulsion energy	244.787502

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 wB97X-D/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3127	2989	0.00
2	A_g	3051	2916	0.00
3	A_g	3043	2909	0.00
4	A_g	3026	2893	0.00
5	A_g	1516	1449	0.00
6	A_g	1502	1436	0.00
7	A_g	1495	1429	0.00
8	A_g	1422	1359	0.00
9	A_g	1416	1354	0.00
10	A_g	1344	1285	0.00
11	A_g	1171	1120	0.00
12	A_g	1090	1042	0.00
13	A_g	1033	987	0.00
14	A_g	916	876	0.00
15	A_g	373	356	0.00
16	A_g	299	286	0.00
17	A_u	3121	2983	123.52
18	A_u	3089	2953	73.04
19	A_u	3062	2928	0.87
20	A_u	1502	1436	15.44
21	A_u	1341	1282	0.84
22	A_u	1259	1204	0.00
23	A_u	1021	976	0.42
24	A_u	819	783	1.22
25	A_u	740	707	4.71
26	A_u	242	232	0.00
27	A_u	88	84	0.01
28	A_u	67	64	0.01
29	B_g	3120	2983	0.00
30	B_g	3079	2943	0.00
31	B_g	3049	2915	0.00
32	B_g	1503	1436	0.00
33	B_g	1336	1277	0.00
34	B_g	1314	1256	0.00
35	B_g	1213	1160	0.00
36	B_g	916	876	0.00
37	B_g	755	721	0.00
38	B_g	231	220	0.00
39	B_g	150	143	0.00
40	B_u	3127	2989	78.77
41	B_u	3050	2916	81.88
42	B_u	3045	2911	101.13
43	B_u	3030	2897	17.10
44	B_u	1520	1453	13.37
45	B_u	1508	1442	1.67
46	B_u	1495	1429	0.26
47	B_u	1421	1358	7.29
48	B_u	1396	1335	0.75
49	B_u	1276	1220	1.03
50	B_u	1091	1043	4.15
51	B_u	1068	1021	0.68
52	B_u	902	862	3.21
53	B_u	473	452	0.05
54	B_u	129	124	0.00

Unscaled Zero Point Vibrational Energy (zpe) 41683.6 cm^-1
Scaled (by 0.956) Zero Point Vibrational Energy (zpe) 39849.5 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 wB97X-D/cc-pVTZ

A	B	C
0.49038	0.03814	0.03682

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

Geometric Data calculated at wB97X-D/cc-pVTZ

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.410	2.881	0.000
C2	-1.410	-2.881	0.000
C3	0.007	0.762	0.000
C4	-0.007	-0.762	0.000
C5	-1.410	-1.357	0.000
C6	1.410	1.357	0.000
H7	-2.423	-3.283	0.000
H8	2.423	3.283	0.000
H9	0.897	3.271	0.881
H10	0.897	3.271	-0.881
H11	-0.897	-3.271	-0.881
H12	-0.897	-3.271	0.881
H13	1.954	0.990	-0.874
H14	1.954	0.990	0.874
H15	-1.954	-0.990	-0.874
H16	-1.954	-0.990	0.874
H17	-0.539	1.128	0.875
H18	-0.539	1.128	-0.875
H19	0.539	-1.128	-0.875
H20	0.539	-1.128	0.875

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		6.4146	2.5414	3.9084	5.0904	1.5237	7.2584	1.0902	1.0914	1.0914	6.6285	6.6285	2.1529	2.1529	5.2027	5.2027	2.7635	2.7635	4.1948	4.1948
C2	6.4146		3.9084	2.5414	1.5237	5.0904	1.0902	7.2584	6.6285	6.6285	1.0914	1.0914	5.2027	5.2027	2.1529	2.1529	4.1948	4.1948	2.7635	2.7635
C3	2.5414	3.9084		1.5238	2.5490	1.5244	4.7186	3.4922	2.8039	2.8039	4.2253	4.2253	2.1471	2.1471	2.7713	2.7713	1.0947	1.0947	2.1500	2.1500
C4	3.9084	2.5414	1.5238		1.5244	2.5490	3.4922	4.7186	4.2253	4.2253	2.8039	2.8039	2.7713	2.7713	2.1471	2.1471	2.1500	2.1500	1.0947	1.0947
C5	5.0904	1.5237	2.5490	1.5244		3.9141	2.1761	6.0186	5.2453	5.2453	2.1682	2.1682	4.1945	4.1945	1.0934	1.0934	2.7750	2.7750	2.1491	2.1491
C6	1.5237	5.0904	1.5244	2.5490	3.9141		6.0186	2.1761	2.1682	2.1682	5.2453	5.2453	1.0934	1.0934	4.1945	4.1945	2.1491	2.1491	2.7750	2.7750
H7	7.2584	1.0902	4.7186	3.4922	2.1761	6.0186		8.1608	7.3992	7.3992	1.7624	1.7624	6.1797	6.1797	2.4982	2.4982	4.8758	4.8758	3.7664	3.7664
H8	1.0902	7.2584	3.4922	4.7186	6.0186	2.1761	8.1608		1.7624	1.7624	7.3992	7.3992	2.4982	2.4982	6.1797	6.1797	3.7664	3.7664	4.8758	4.8758
H9	1.0914	6.6285	2.8039	4.2253	5.2453	2.1682	7.3992	1.7624		1.7614	7.0078	6.7828	3.0658	2.5137	5.4189	5.1268	2.5793	3.1201	4.7499	4.4135
H10	1.0914	6.6285	2.8039	4.2253	5.2453	2.1682	7.3992	1.7624	1.7614		6.7828	7.0078	2.5137	3.0658	5.1268	5.4189	3.1201	2.5793	4.4135	4.7499
H11	6.6285	1.0914	4.2253	2.8039	2.1682	5.2453	1.7624	7.3992	7.0078	6.7828		1.7614	5.1268	5.4189	2.5137	3.0658	4.7499	4.4135	2.5793	3.1201
H12	6.6285	1.0914	4.2253	2.8039	2.1682	5.2453	1.7624	7.3992	6.7828	7.0078	1.7614		5.4189	5.1268	3.0658	2.5137	4.4135	4.7499	3.1201	2.5793
H13	2.1529	5.2027	2.1471	2.7713	4.1945	1.0934	6.1797	2.4982	3.0658	2.5137	5.1268	5.4189		1.7488	4.3818	4.7179	3.0494	2.4977	2.5476	3.0904
H14	2.1529	5.2027	2.1471	2.7713	4.1945	1.0934	6.1797	2.4982	2.5137	3.0658	5.4189	5.1268	1.7488		4.7179	4.3818	2.4977	3.0494	3.0904	2.5476
H15	5.2027	2.1529	2.7713	2.1471	1.0934	4.1945	2.4982	6.1797	5.4189	5.1268	2.5137	3.0658	4.3818	4.7179		1.7488	3.0904	2.5476	2.4977	3.0494
H16	5.2027	2.1529	2.7713	2.1471	1.0934	4.1945	2.4982	6.1797	5.1268	5.4189	3.0658	2.5137	4.7179	4.3818	1.7488		2.5476	3.0904	3.0494	2.4977
H17	2.7635	4.1948	1.0947	2.1500	2.7750	2.1491	4.8758	3.7664	2.5793	3.1201	4.7499	4.4135	3.0494	2.4977	3.0904	2.5476		1.7500	3.0528	2.5014
H18	2.7635	4.1948	1.0947	2.1500	2.7750	2.1491	4.8758	3.7664	3.1201	2.5793	4.4135	4.7499	2.4977	3.0494	2.5476	3.0904	1.7500		2.5014	3.0528
H19	4.1948	2.7635	2.1500	1.0947	2.1491	2.7750	3.7664	4.8758	4.7499	4.4135	2.5793	3.1201	2.5476	3.0904	2.4977	3.0494	3.0528	2.5014		1.7500
H20	4.1948	2.7635	2.1500	1.0947	2.1491	2.7750	3.7664	4.8758	4.4135	4.7499	3.1201	2.5793	3.0904	2.5476	3.0494	2.4977	2.5014	3.0528	1.7500

picture of Hexane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C6	C3	112.981	C1	C6	H13	109.605
C1	C6	H14	109.605	C2	C5	C4	112.981
C2	C5	H15	109.605	C2	C5	H16	109.605
C3	C4	C5	113.490	C3	C4	H19	109.291
C3	C4	H20	109.291	C3	C6	H13	109.105
C3	C6	H14	109.105	C4	C3	C6	113.490
C4	C3	H17	109.291	C4	C3	H18	109.291
C4	C5	H15	109.105	C4	C5	H16	109.105
C5	C2	H7	111.645	C5	C2	H11	110.935
C5	C2	H12	110.935	C5	C4	H19	109.187
C5	C4	H20	109.187	C6	C1	H8	111.645
C6	C1	H9	110.935	C6	C1	H10	110.935
C6	C3	H17	109.187	C6	C3	H18	109.187
H7	C2	H11	107.774	H7	C2	H12	107.774
H8	C1	H9	107.774	H8	C1	H10	107.774
H9	C1	H10	107.605	H11	C2	H12	107.605
H13	C6	H14	106.212	H15	C5	H16	106.212
H17	C3	H18	106.133	H19	C4	H20	106.133

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.280
2	C	-0.280
3	C	-0.165
4	C	-0.165
5	C	-0.159
6	C	-0.159
7	H	0.093
8	H	0.093
9	H	0.084
10	H	0.084
11	H	0.084
12	H	0.084
13	H	0.086
14	H	0.086
15	H	0.086
16	H	0.086
17	H	0.085
18	H	0.085
19	H	0.085
20	H	0.085

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	-41.867	-0.009	0.000
y	-0.009	-43.025	0.000
z	0.000	0.000	-40.822

Traceless
	x	y	z
x	0.057	-0.009	0.000
y	-0.009	-1.681	0.000
z	0.000	0.000	1.624

Polar
3z²-r²	3.249
x²-y²	1.159
xy	-0.009
xz	0.000
yz	0.000

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

	x	y	z
x	10.883	1.270	0.000
y	1.270	12.600	0.000
z	0.000	0.000	9.667

<r²> (average value of r²) Å²

<r²>	316.232
(<r²>)^1/2	17.783

All results from a given calculation for C₆H₁₄ (Hexane)

using model chemistry: wB97X-D/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: wB97X-D/cc-pVTZ

States and conformations

All results from a given calculation for C₆H₁₄ (Hexane)