CCCBDB calculation results Page

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

Energy calculated at B1B95/6-31G

	hartrees
Energy at 0K	-236.870833
Energy at 298.15K	-236.885890
Nuclear repulsion energy	243.858396

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 B1B95/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3143	2998	0.00
2	A_g	3055	2913	0.00
3	A_g	3044	2903	0.00
4	A_g	3027	2887	0.00
5	A_g	1550	1478	0.00
6	A_g	1537	1465	0.00
7	A_g	1529	1458	0.00
8	A_g	1454	1387	0.00
9	A_g	1415	1350	0.00
10	A_g	1370	1306	0.00
11	A_g	1185	1131	0.00
12	A_g	1112	1061	0.00
13	A_g	1047	998	0.00
14	A_g	928	885	0.00
15	A_g	369	352	0.00
16	A_g	294	280	0.00
17	A_u	3139	2994	129.38
18	A_u	3102	2958	81.03
19	A_u	3071	2929	0.06
20	A_u	1542	1470	18.64
21	A_u	1352	1289	0.88
22	A_u	1280	1221	0.04
23	A_u	1041	993	0.92
24	A_u	830	792	2.41
25	A_u	751	716	7.29
26	A_u	249	238	0.01
27	A_u	99	95	0.00
28	A_u	70	66	0.01
29	B_g	3138	2993	0.00
30	B_g	3088	2945	0.00
31	B_g	3057	2915	0.00
32	B_g	1542	1470	0.00
33	B_g	1346	1284	0.00
34	B_g	1329	1267	0.00
35	B_g	1238	1180	0.00
36	B_g	933	890	0.00
37	B_g	767	732	0.00
38	B_g	239	228	0.00
39	B_g	143	136	0.00
40	B_u	3143	2998	84.12
41	B_u	3054	2913	74.73
42	B_u	3047	2906	118.76
43	B_u	3032	2891	12.16
44	B_u	1555	1483	13.13
45	B_u	1542	1470	3.81
46	B_u	1530	1459	0.49
47	B_u	1452	1385	10.32
48	B_u	1410	1345	2.49
49	B_u	1307	1246	0.16
50	B_u	1112	1061	8.66
51	B_u	1084	1034	3.60
52	B_u	915	873	4.80
53	B_u	465	444	0.12
54	B_u	130	124	0.01

Unscaled Zero Point Vibrational Energy (zpe) 42089.9 cm^-1
Scaled (by 0.9537) Zero Point Vibrational Energy (zpe) 40141.1 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 B1B95/6-31G

A	B	C
0.48637	0.03785	0.03654

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

Geometric Data calculated at B1B95/6-31G

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.416	2.889	0.000
C2	-1.416	-2.889	0.000
C3	0.006	0.765	0.000
C4	-0.006	-0.765	0.000
C5	-1.416	-1.361	0.000
C6	1.416	1.361	0.000
H7	-2.434	-3.291	0.000
H8	2.434	3.291	0.000
H9	0.901	3.280	0.884
H10	0.901	3.280	-0.884
H11	-0.901	-3.280	-0.884
H12	-0.901	-3.280	0.884
H13	1.963	0.991	-0.878
H14	1.963	0.991	0.878
H15	-1.963	-0.991	-0.878
H16	-1.963	-0.991	0.878
H17	-0.542	1.133	0.879
H18	-0.542	1.133	-0.879
H19	0.542	-1.133	-0.879
H20	0.542	-1.133	0.879

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		6.4346	2.5493	3.9209	5.1069	1.5282	7.2812	1.0940	1.0951	1.0951	6.6486	6.6486	2.1608	2.1608	5.2195	5.2195	2.7730	2.7730	4.2085	4.2085
C2	6.4346		3.9209	2.5493	1.5282	5.1069	1.0940	7.2812	6.6486	6.6486	1.0951	1.0951	5.2195	5.2195	2.1608	2.1608	4.2085	4.2085	2.7730	2.7730
C3	2.5493	3.9209		1.5300	2.5576	1.5308	4.7335	3.5035	2.8119	2.8119	4.2386	4.2386	2.1563	2.1563	2.7806	2.7806	1.0991	1.0991	2.1590	2.1590
C4	3.9209	2.5493	1.5300		1.5308	2.5576	3.5035	4.7335	4.2386	4.2386	2.8119	2.8119	2.7806	2.7806	2.1563	2.1563	2.1590	2.1590	1.0991	1.0991
C5	5.1069	1.5282	2.5576	1.5308		3.9279	2.1824	6.0384	5.2618	5.2618	2.1749	2.1749	4.2095	4.2095	1.0979	1.0979	2.7847	2.7847	2.1584	2.1584
C6	1.5282	5.1069	1.5308	2.5576	3.9279		6.0384	2.1824	2.1749	2.1749	5.2618	5.2618	1.0979	1.0979	4.2095	4.2095	2.1584	2.1584	2.7847	2.7847
H7	7.2812	1.0940	4.7335	3.5035	2.1824	6.0384		8.1866	7.4218	7.4218	1.7689	1.7689	6.1999	6.1999	2.5064	2.5064	4.8914	4.8914	3.7794	3.7794
H8	1.0940	7.2812	3.5035	4.7335	6.0384	2.1824	8.1866		1.7689	1.7689	7.4218	7.4218	2.5064	2.5064	6.1999	6.1999	3.7794	3.7794	4.8914	4.8914
H9	1.0951	6.6486	2.8119	4.2386	5.2618	2.1749	7.4218	1.7689		1.7675	7.0288	6.8029	3.0769	2.5227	5.4359	5.1426	2.5868	3.1302	4.7654	4.4275
H10	1.0951	6.6486	2.8119	4.2386	5.2618	2.1749	7.4218	1.7689	1.7675		6.8029	7.0288	2.5227	3.0769	5.1426	5.4359	3.1302	2.5868	4.4275	4.7654
H11	6.6486	1.0951	4.2386	2.8119	2.1749	5.2618	1.7689	7.4218	7.0288	6.8029		1.7675	5.1426	5.4359	2.5227	3.0769	4.7654	4.4275	2.5868	3.1302
H12	6.6486	1.0951	4.2386	2.8119	2.1749	5.2618	1.7689	7.4218	6.8029	7.0288	1.7675		5.4359	5.1426	3.0769	2.5227	4.4275	4.7654	3.1302	2.5868
H13	2.1608	5.2195	2.1563	2.7806	4.2095	1.0979	6.1999	2.5064	3.0769	2.5227	5.1426	5.4359		1.7557	4.3977	4.7352	3.0624	2.5084	2.5557	3.1012
H14	2.1608	5.2195	2.1563	2.7806	4.2095	1.0979	6.1999	2.5064	2.5227	3.0769	5.4359	5.1426	1.7557		4.7352	4.3977	2.5084	3.0624	3.1012	2.5557
H15	5.2195	2.1608	2.7806	2.1563	1.0979	4.2095	2.5064	6.1999	5.4359	5.1426	2.5227	3.0769	4.3977	4.7352		1.7557	3.1012	2.5557	2.5084	3.0624
H16	5.2195	2.1608	2.7806	2.1563	1.0979	4.2095	2.5064	6.1999	5.1426	5.4359	3.0769	2.5227	4.7352	4.3977	1.7557		2.5557	3.1012	3.0624	2.5084
H17	2.7730	4.2085	1.0991	2.1590	2.7847	2.1584	4.8914	3.7794	2.5868	3.1302	4.7654	4.4275	3.0624	2.5084	3.1012	2.5557		1.7577	3.0656	2.5117
H18	2.7730	4.2085	1.0991	2.1590	2.7847	2.1584	4.8914	3.7794	3.1302	2.5868	4.4275	4.7654	2.5084	3.0624	2.5557	3.1012	1.7577		2.5117	3.0656
H19	4.2085	2.7730	2.1590	1.0991	2.1584	2.7847	3.7794	4.8914	4.7654	4.4275	2.5868	3.1302	2.5557	3.1012	2.5084	3.0624	3.0656	2.5117		1.7577
H20	4.2085	2.7730	2.1590	1.0991	2.1584	2.7847	3.7794	4.8914	4.4275	4.7654	3.1302	2.5868	3.1012	2.5557	3.0624	2.5084	2.5117	3.0656	1.7577

picture of Hexane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C6	C3	112.894	C1	C6	H13	109.649
C1	C6	H14	109.649	C2	C5	C4	112.894
C2	C5	H15	109.649	C2	C5	H16	109.649
C3	C4	C5	113.359	C3	C4	H19	109.315
C3	C4	H20	109.315	C3	C6	H13	109.121
C3	C6	H14	109.121	C4	C3	C6	113.359
C4	C3	H17	109.315	C4	C3	H18	109.315
C4	C5	H15	109.121	C4	C5	H16	109.121
C5	C2	H7	111.591	C5	C2	H11	110.928
C5	C2	H12	110.928	C5	C4	H19	109.210
C5	C4	H20	109.210	C6	C1	H8	111.591
C6	C1	H9	110.928	C6	C1	H10	110.928
C6	C3	H17	109.210	C6	C3	H18	109.210
H7	C2	H11	107.811	H7	C2	H12	107.811
H8	C1	H9	107.811	H8	C1	H10	107.811
H9	C1	H10	107.605	H11	C2	H12	107.605
H13	C6	H14	106.183	H15	C5	H16	106.183
H17	C3	H18	106.182	H19	C4	H20	106.182

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31G Charges (e)

Number	Element	Mulliken
1	C	-0.457
2	C	-0.457
3	C	-0.279
4	C	-0.279
5	C	-0.290
6	C	-0.290
7	H	0.150
8	H	0.150
9	H	0.150
10	H	0.150
11	H	0.150
12	H	0.150
13	H	0.146
14	H	0.146
15	H	0.146
16	H	0.146
17	H	0.142
18	H	0.142
19	H	0.142
20	H	0.142

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	-41.386	0.007	0.000
y	0.007	-42.033	0.000
z	0.000	0.000	-40.759

Traceless
	x	y	z
x	0.010	0.007	0.000
y	0.007	-0.961	0.000
z	0.000	0.000	0.951

Polar
3z²-r²	1.902
x²-y²	0.647
xy	0.007
xz	0.000
yz	0.000

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

	x	y	z
x	9.461	1.080	0.000
y	1.080	10.673	0.000
z	0.000	0.000	8.660

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C₆H₁₄ (Hexane)

using model chemistry: B1B95/6-31G

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: B1B95/6-31G

States and conformations

All results from a given calculation for C₆H₁₄ (Hexane)