CCCBDB calculation results Page

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

Energy calculated at wB97X-D/TZVP

	hartrees
Energy at 0K	-237.092889
Energy at 298.15K	-237.108045
HF Energy	-237.092889
Nuclear repulsion energy	263.133501

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3145	3003	0.00
2	A_g	3119	2979	0.00
3	A_g	3048	2911	0.00
4	A_g	3017	2881	0.00
5	A_g	1534	1465	0.00
6	A_g	1508	1441	0.00
7	A_g	1432	1368	0.00
8	A_g	1387	1324	0.00
9	A_g	1225	1170	0.00
10	A_g	1204	1149	0.00
11	A_g	960	917	0.00
12	A_g	771	736	0.00
13	A_g	511	488	0.00
14	A_g	388	371	0.00
15	A_g	243	233	0.00
16	A_u	3144	3002	56.28
17	A_u	3114	2974	2.95
18	A_u	3044	2907	45.95
19	A_u	1511	1443	3.92
20	A_u	1489	1422	3.64
21	A_u	1413	1350	16.17
22	A_u	1346	1285	1.69
23	A_u	1100	1050	2.45
24	A_u	979	935	0.40
25	A_u	944	902	2.04
26	A_u	301	287	0.02
27	A_u	195	186	0.01
28	A_u	79	76	0.00
29	B_g	3132	2991	0.00
30	B_g	3114	2974	0.00
31	B_g	3044	2907	0.00
32	B_g	1498	1431	0.00
33	B_g	1491	1424	0.00
34	B_g	1412	1348	0.00
35	B_g	1363	1301	0.00
36	B_g	1189	1136	0.00
37	B_g	970	927	0.00
38	B_g	941	899	0.00
39	B_g	436	417	0.00
40	B_g	190	181	0.00
41	B_u	3136	2994	75.53
42	B_u	3120	2979	142.77
43	B_u	3047	2910	78.67
44	B_u	3030	2894	26.41
45	B_u	1519	1451	27.49
46	B_u	1507	1439	17.01
47	B_u	1428	1364	20.58
48	B_u	1312	1253	3.48
49	B_u	1189	1135	8.18
50	B_u	1009	964	6.12
51	B_u	887	847	1.89
52	B_u	421	403	0.02
53	B_u	356	340	0.03
54	B_u	213	204	0.02

Unscaled Zero Point Vibrational Energy (zpe) 41550.5 cm^-1
Scaled (by 0.955) Zero Point Vibrational Energy (zpe) 39680.7 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 wB97X-D/TZVP

A	B	C
0.14091	0.09710	0.06295

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

Geometric Data calculated at wB97X-D/TZVP

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.230	0.749	0.000
C2	0.230	-0.749	0.000
H3	-1.328	0.748	0.000
H4	1.328	-0.748	0.000
C5	0.230	1.541	1.228
C6	0.230	1.541	-1.228
C7	-0.230	-1.541	1.228
C8	-0.230	-1.541	-1.228
H9	1.318	1.658	1.221
H10	1.318	1.658	-1.221
H11	-1.318	-1.658	1.221
H12	-1.318	-1.658	-1.221
H13	-0.206	2.543	1.226
H14	-0.046	1.081	2.174
H15	-0.206	2.543	-1.226
H16	-0.046	1.081	-2.174
H17	0.206	-2.543	1.226
H18	0.046	-1.081	2.174
H19	0.206	-2.543	-1.226
H20	0.046	-1.081	-2.174

Atom - Atom Distances (Å)

	C1	C2	H3	H4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19	H20
C1		1.5662	1.0983	2.1603	1.5320	1.5320	2.5980	2.5980	2.1710	2.1710	2.9098	2.9098	2.1730	2.2066	2.1730	2.2066	3.5389	2.8544	3.5389	2.8544
C2	1.5662		2.1603	1.0983	2.5980	2.5980	1.5320	1.5320	2.9098	2.9098	2.1710	2.1710	3.5389	2.8544	3.5389	2.8544	2.1730	2.2066	2.1730	2.2066
H3	1.0983	2.1603		3.0484	2.1364	2.1364	2.8200	2.8200	3.0528	3.0528	2.6982	2.6982	2.4461	2.5456	2.4461	2.5456	3.8317	3.1553	3.8317	3.1553
H4	2.1603	1.0983	3.0484		2.8200	2.8200	2.1364	2.1364	2.6982	2.6982	3.0528	3.0528	3.8317	3.1553	3.8317	3.1553	2.4461	2.5456	2.4461	2.5456
C5	1.5320	2.5980	2.1364	2.8200		2.4559	3.1160	3.9674	1.0941	2.6822	3.5538	4.3159	1.0922	1.0871	2.6860	3.4436	4.0835	2.7932	4.7641	4.2986
C6	1.5320	2.5980	2.1364	2.8200	2.4559		3.9674	3.1160	2.6822	1.0941	4.3159	3.5538	2.6860	3.4436	1.0922	1.0871	4.7641	4.2986	4.0835	2.7932
C7	2.5980	1.5320	2.8200	2.1364	3.1160	3.9674		2.4559	3.5538	4.3159	1.0941	2.6822	4.0835	2.7932	4.7641	4.2986	1.0922	1.0871	2.6860	3.4436
C8	2.5980	1.5320	2.8200	2.1364	3.9674	3.1160	2.4559		4.3159	3.5538	2.6822	1.0941	4.7641	4.2986	4.0835	2.7932	2.6860	3.4436	1.0922	1.0871
H9	2.1710	2.9098	3.0528	2.6982	1.0941	2.6822	3.5538	4.3159		2.4420	4.2360	4.8895	1.7614	1.7605	3.0150	3.7034	4.3454	3.1667	4.9870	4.5435
H10	2.1710	2.9098	3.0528	2.6982	2.6822	1.0941	4.3159	3.5538	2.4420		4.8895	4.2360	3.0150	3.7034	1.7614	1.7605	4.9870	4.5435	4.3454	3.1667
H11	2.9098	2.1710	2.6982	3.0528	3.5538	4.3159	1.0941	2.6822	4.2360	4.8895		2.4420	4.3454	3.1667	4.9870	4.5435	1.7614	1.7605	3.0150	3.7034
H12	2.9098	2.1710	2.6982	3.0528	4.3159	3.5538	2.6822	1.0941	4.8895	4.2360	2.4420		4.9870	4.5435	4.3454	3.1667	3.0150	3.7034	1.7614	1.7605
H13	2.1730	3.5389	2.4461	3.8317	1.0922	2.6860	4.0835	4.7641	1.7614	3.0150	4.3454	4.9870		1.7493	2.4519	3.7039	5.1017	3.7537	5.6603	4.9748
H14	2.2066	2.8544	2.5456	3.1553	1.0871	3.4436	2.7932	4.2986	1.7605	3.7034	3.1667	4.5435	1.7493		3.7039	4.3472	3.7537	2.1636	4.9748	4.8559
H15	2.1730	3.5389	2.4461	3.8317	2.6860	1.0922	4.7641	4.0835	3.0150	1.7614	4.9870	4.3454	2.4519	3.7039		1.7493	5.6603	4.9748	5.1017	3.7537
H16	2.2066	2.8544	2.5456	3.1553	3.4436	1.0871	4.2986	2.7932	3.7034	1.7605	4.5435	3.1667	3.7039	4.3472	1.7493		4.9748	4.8559	3.7537	2.1636
H17	3.5389	2.1730	3.8317	2.4461	4.0835	4.7641	1.0922	2.6860	4.3454	4.9870	1.7614	3.0150	5.1017	3.7537	5.6603	4.9748		1.7493	2.4519	3.7039
H18	2.8544	2.2066	3.1553	2.5456	2.7932	4.2986	1.0871	3.4436	3.1667	4.5435	1.7605	3.7034	3.7537	2.1636	4.9748	4.8559	1.7493		3.7039	4.3472
H19	3.5389	2.1730	3.8317	2.4461	4.7641	4.0835	2.6860	1.0922	4.9870	4.3454	3.0150	1.7614	5.6603	4.9748	5.1017	3.7537	2.4519	3.7039		1.7493
H20	2.8544	2.2066	3.1553	2.5456	4.2986	2.7932	3.4436	1.0871	4.5435	3.1667	3.7034	1.7605	4.9748	4.8559	3.7537	2.1636	3.7039	4.3472	1.7493

picture of Butane, 2,3-dimethyl- state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	107.033	C1	C2	C7	113.973
C1	C2	C8	113.973	C1	C5	H9	110.409
C1	C5	H13	110.679	C1	C5	H14	113.720
C1	C6	H10	110.409	C1	C6	H15	110.679
C1	C6	H16	113.720	C2	C1	H3	107.033
C2	C1	C5	113.973	C2	C1	C6	113.973
C2	C7	H11	110.409	C2	C7	H17	110.679
C2	C7	H18	113.720	C2	C8	H12	110.409
C2	C8	H19	110.679	C2	C8	H20	113.720
H3	C1	C5	107.484	H3	C1	C6	107.484
H4	C2	C7	107.484	H4	C2	C8	107.484
C5	C1	C6	106.553	C7	C2	C8	106.553
H9	C5	H13	107.348	H9	C5	H14	107.631
H10	C6	H15	107.348	H10	C6	H16	107.631
H11	C7	H17	107.348	H11	C7	H18	107.631
H12	C8	H19	107.348	H12	C8	H20	107.631
H13	C5	H14	106.775	H15	C6	H16	106.775
H17	C7	H18	106.775	H19	C8	H20	106.775

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.055
2	C	-0.055
3	H	0.119
4	H	0.119
5	C	-0.408
6	C	-0.408
7	C	-0.408
8	C	-0.408
9	H	0.117
10	H	0.117
11	H	0.117
12	H	0.117
13	H	0.125
14	H	0.135
15	H	0.125
16	H	0.135
17	H	0.125
18	H	0.135
19	H	0.125
20	H	0.135

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	-41.663	-0.462	0.000
y	-0.462	-42.119	0.000
z	0.000	0.000	-42.547

Traceless
	x	y	z
x	0.670	-0.462	0.000
y	-0.462	-0.014	0.000
z	0.000	0.000	-0.656

Polar
3z²-r²	-1.312
x²-y²	0.456
xy	-0.462
xz	0.000
yz	0.000

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

	x	y	z
x	9.733	0.253	0.000
y	0.253	11.589	0.000
z	0.000	0.000	11.086

<r²> (average value of r²) Å²

<r²>	207.296
(<r²>)^1/2	14.398

All results from a given calculation for C₆H₁₄ (Butane, 2,3-dimethyl-)

using model chemistry: wB97X-D/TZVP

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 (Butane, 2,3-dimethyl-)

using model chemistry: wB97X-D/TZVP

States and conformations

All results from a given calculation for C₆H₁₄ (Butane, 2,3-dimethyl-)