CCCBDB calculation results Page

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

Energy calculated at B3LYPultrafine/aug-cc-pVTZ

	hartrees
Energy at 0K	-237.177145
Energy at 298.15K	-237.192168
HF Energy	-237.177145
Nuclear repulsion energy	243.954684

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 B3LYPultrafine/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3081	2981	0.00
2	A_g	3019	2921	0.00
3	A_g	3004	2907	0.00
4	A_g	2990	2893	0.00
5	A_g	1508	1459	0.00
6	A_g	1492	1444	0.00
7	A_g	1485	1436	0.00
8	A_g	1416	1370	0.00
9	A_g	1397	1352	0.00
10	A_g	1345	1302	0.00
11	A_g	1159	1122	0.00
12	A_g	1065	1030	0.00
13	A_g	1007	975	0.00
14	A_g	907	878	0.00
15	A_g	366	354	0.00
16	A_g	296	287	0.00
17	A_u	3076	2977	130.61
18	A_u	3046	2947	68.48
19	A_u	3016	2918	0.05
20	A_u	1500	1451	13.62
21	A_u	1337	1294	0.85
22	A_u	1255	1214	0.02
23	A_u	1016	983	0.29
24	A_u	808	782	1.03
25	A_u	729	705	4.28
26	A_u	248	240	0.00
27	A_u	100	96	0.00
28	A_u	74	71	0.02
29	B_g	3076	2976	0.00
30	B_g	3032	2934	0.00
31	B_g	3005	2908	0.00
32	B_g	1500	1451	0.00
33	B_g	1333	1289	0.00
34	B_g	1310	1268	0.00
35	B_g	1209	1170	0.00
36	B_g	910	880	0.00
37	B_g	746	721	0.00
38	B_g	237	229	0.00
39	B_g	147	143	0.00
40	B_u	3081	2981	84.34
41	B_u	3018	2920	91.80
42	B_u	3009	2911	101.78
43	B_u	2993	2896	6.41
44	B_u	1515	1466	10.30
45	B_u	1500	1451	2.11
46	B_u	1486	1437	0.46
47	B_u	1413	1367	4.03
48	B_u	1390	1345	2.40
49	B_u	1278	1237	2.30
50	B_u	1076	1041	3.96
51	B_u	1048	1014	0.07
52	B_u	887	858	2.55
53	B_u	466	451	0.07
54	B_u	130	126	0.00

Unscaled Zero Point Vibrational Energy (zpe) 41267.8 cm^-1
Scaled (by 0.9675) Zero Point Vibrational Energy (zpe) 39926.6 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 B3LYPultrafine/aug-cc-pVTZ

A	B	C
0.49054	0.03774	0.03645

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

Geometric Data calculated at B3LYPultrafine/aug-cc-pVTZ

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.411	2.900	0.000
C2	-1.411	-2.900	0.000
C3	0.005	0.765	0.000
C4	-0.005	-0.765	0.000
C5	-1.411	-1.370	0.000
C6	1.411	1.370	0.000
H7	-2.426	-3.299	0.000
H8	2.426	3.299	0.000
H9	0.900	3.293	0.881
H10	0.900	3.293	-0.881
H11	-0.900	-3.293	-0.881
H12	-0.900	-3.293	0.881
H13	1.958	1.007	-0.874
H14	1.958	1.007	0.874
H15	-1.958	-1.007	-0.874
H16	-1.958	-1.007	0.874
H17	-0.542	1.130	0.875
H18	-0.542	1.130	-0.875
H19	0.542	-1.130	-0.875
H20	0.542	-1.130	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		6.4494	2.5558	3.9289	5.1181	1.5294	7.2901	1.0909	1.0918	1.0918	6.6680	6.6680	2.1557	2.1557	5.2322	5.2322	2.7771	2.7771	4.2139	4.2139
C2	6.4494		3.9289	2.5558	1.5294	5.1181	1.0909	7.2901	6.6680	6.6680	1.0918	1.0918	5.2322	5.2322	2.1557	2.1557	4.2139	4.2139	2.7771	2.7771
C3	2.5558	3.9289		1.5302	2.5623	1.5302	4.7359	3.5044	2.8223	2.8223	4.2500	4.2500	2.1532	2.1532	2.7856	2.7856	1.0947	1.0947	2.1551	2.1551
C4	3.9289	2.5558	1.5302		1.5302	2.5623	3.5044	4.7359	4.2500	4.2500	2.8223	2.8223	2.7856	2.7856	2.1532	2.1532	2.1551	2.1551	1.0947	1.0947
C5	5.1181	1.5294	2.5623	1.5302		3.9335	2.1796	6.0436	5.2782	5.2782	2.1757	2.1757	4.2149	4.2149	1.0937	1.0937	2.7876	2.7876	2.1535	2.1535
C6	1.5294	5.1181	1.5302	2.5623	3.9335		6.0436	2.1796	2.1757	2.1757	5.2782	5.2782	1.0937	1.0937	4.2149	4.2149	2.1535	2.1535	2.7876	2.7876
H7	7.2901	1.0909	4.7359	3.5044	2.1796	6.0436		8.1901	7.4357	7.4357	1.7624	1.7624	6.2070	6.2070	2.4976	2.4976	4.8918	4.8918	3.7791	3.7791
H8	1.0909	7.2901	3.5044	4.7359	6.0436	2.1796	8.1901		1.7624	1.7624	7.4357	7.4357	2.4976	2.4976	6.2070	6.2070	3.7791	3.7791	4.8918	4.8918
H9	1.0918	6.6680	2.8223	4.2500	5.2782	2.1757	7.4357	1.7624		1.7617	7.0508	6.8272	3.0705	2.5194	5.4530	5.1628	2.5996	3.1370	4.7720	4.4372
H10	1.0918	6.6680	2.8223	4.2500	5.2782	2.1757	7.4357	1.7624	1.7617		6.8272	7.0508	2.5194	3.0705	5.1628	5.4530	3.1370	2.5996	4.4372	4.7720
H11	6.6680	1.0918	4.2500	2.8223	2.1757	5.2782	1.7624	7.4357	7.0508	6.8272		1.7617	5.1628	5.4530	2.5194	3.0705	4.7720	4.4372	2.5996	3.1370
H12	6.6680	1.0918	4.2500	2.8223	2.1757	5.2782	1.7624	7.4357	6.8272	7.0508	1.7617		5.4530	5.1628	3.0705	2.5194	4.4372	4.7720	3.1370	2.5996
H13	2.1557	5.2322	2.1532	2.7856	4.2149	1.0937	6.2070	2.4976	3.0705	2.5194	5.1628	5.4530		1.7487	4.4037	4.7382	3.0541	2.5034	2.5632	3.1033
H14	2.1557	5.2322	2.1532	2.7856	4.2149	1.0937	6.2070	2.4976	2.5194	3.0705	5.4530	5.1628	1.7487		4.7382	4.4037	2.5034	3.0541	3.1033	2.5632
H15	5.2322	2.1557	2.7856	2.1532	1.0937	4.2149	2.4976	6.2070	5.4530	5.1628	2.5194	3.0705	4.4037	4.7382		1.7487	3.1033	2.5632	2.5034	3.0541
H16	5.2322	2.1557	2.7856	2.1532	1.0937	4.2149	2.4976	6.2070	5.1628	5.4530	3.0705	2.5194	4.7382	4.4037	1.7487		2.5632	3.1033	3.0541	2.5034
H17	2.7771	4.2139	1.0947	2.1551	2.7876	2.1535	4.8918	3.7791	2.5996	3.1370	4.7720	4.4372	3.0541	2.5034	3.1033	2.5632		1.7500	3.0568	2.5064
H18	2.7771	4.2139	1.0947	2.1551	2.7876	2.1535	4.8918	3.7791	3.1370	2.5996	4.4372	4.7720	2.5034	3.0541	2.5632	3.1033	1.7500		2.5064	3.0568
H19	4.2139	2.7771	2.1551	1.0947	2.1535	2.7876	3.7791	4.8918	4.7720	4.4372	2.5996	3.1370	2.5632	3.1033	2.5034	3.0541	3.0568	2.5064		1.7500
H20	4.2139	2.7771	2.1551	1.0947	2.1535	2.7876	3.7791	4.8918	4.4372	4.7720	3.1370	2.5996	3.1033	2.5632	3.0541	2.5034	2.5064	3.0568	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	113.299	C1	C6	H13	109.413
C1	C6	H14	109.413	C2	C5	C4	113.299
C2	C5	H15	109.413	C2	C5	H16	109.413
C3	C4	C5	113.702	C3	C4	H19	109.248
C3	C4	H20	109.248	C3	C6	H13	109.159
C3	C6	H14	109.159	C4	C3	C6	113.702
C4	C3	H17	109.248	C4	C3	H18	109.248
C4	C5	H15	109.159	C4	C5	H16	109.159
C5	C2	H7	111.476	C5	C2	H11	111.113
C5	C2	H12	111.113	C5	C4	H19	109.123
C5	C4	H20	109.123	C6	C1	H8	111.476
C6	C1	H9	111.113	C6	C1	H10	111.113
C6	C3	H17	109.123	C6	C3	H18	109.123
H7	C2	H11	107.693	H7	C2	H12	107.693
H8	C1	H9	107.693	H8	C1	H10	107.693
H9	C1	H10	107.571	H11	C2	H12	107.571
H13	C6	H14	106.149	H15	C5	H16	106.149
H17	C3	H18	106.120	H19	C4	H20	106.120

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.811
2	C	-0.811
3	C	-0.107
4	C	-0.107
5	C	-0.209
6	C	-0.209
7	H	0.164
8	H	0.164
9	H	0.182
10	H	0.182
11	H	0.182
12	H	0.182
13	H	0.136
14	H	0.136
15	H	0.136
16	H	0.136
17	H	0.163
18	H	0.163
19	H	0.163
20	H	0.163

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	-42.560	-0.063	0.000
y	-0.063	-43.890	0.000
z	0.000	0.000	-41.440

Traceless
	x	y	z
x	0.105	-0.063	0.000
y	-0.063	-1.890	0.000
z	0.000	0.000	1.785

Polar
3z²-r²	3.569
x²-y²	1.330
xy	-0.063
xz	0.000
yz	0.000

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

	x	y	z
x	11.541	1.352	0.000
y	1.352	13.488	0.000
z	0.000	0.000	10.100

<r²> (average value of r²) Å²

<r²>	319.553
(<r²>)^1/2	17.876

All results from a given calculation for C₆H₁₄ (Hexane)

using model chemistry: B3LYPultrafine/aug-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: B3LYPultrafine/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₆H₁₄ (Hexane)