CCCBDB calculation results Page

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

Energy calculated at B97D3/6-311+G(3df,2p)

	hartrees
Energy at 0K	-237.011282
Energy at 298.15K	-237.026160
HF Energy	-237.011282
Nuclear repulsion energy	262.057448

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 B97D3/6-311+G(3df,2p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3056	3016	0.00
2	A_g	3030	2991	0.00
3	A_g	2969	2930	0.00
4	A_g	2914	2876	0.00
5	A_g	1496	1476	0.00
6	A_g	1475	1456	0.00
7	A_g	1393	1375	0.00
8	A_g	1337	1319	0.00
9	A_g	1185	1169	0.00
10	A_g	1166	1151	0.00
11	A_g	923	911	0.00
12	A_g	740	730	0.00
13	A_g	492	486	0.00
14	A_g	375	371	0.00
15	A_g	230	227	0.00
16	A_u	3056	3016	69.22
17	A_u	3025	2986	3.26
18	A_u	2963	2924	57.49
19	A_u	1475	1456	3.95
20	A_u	1455	1436	1.38
21	A_u	1370	1352	7.47
22	A_u	1307	1290	4.50
23	A_u	1054	1040	3.21
24	A_u	951	939	0.11
25	A_u	910	898	1.38
26	A_u	289	285	0.00
27	A_u	193	190	0.01
28	A_u	51	50	0.00
29	B_g	3042	3002	0.00
30	B_g	3025	2986	0.00
31	B_g	2962	2923	0.00
32	B_g	1463	1444	0.00
33	B_g	1457	1438	0.00
34	B_g	1364	1346	0.00
35	B_g	1321	1304	0.00
36	B_g	1145	1131	0.00
37	B_g	941	929	0.00
38	B_g	904	892	0.00
39	B_g	419	413	0.00
40	B_g	191	188	0.00
41	B_u	3045	3005	87.54
42	B_u	3032	2992	164.56
43	B_u	2966	2927	87.77
44	B_u	2929	2891	35.52
45	B_u	1481	1462	20.20
46	B_u	1474	1455	14.00
47	B_u	1386	1368	11.93
48	B_u	1279	1262	5.86
49	B_u	1151	1136	8.36
50	B_u	981	968	4.10
51	B_u	850	839	1.45
52	B_u	405	399	0.04
53	B_u	344	340	0.07
54	B_u	209	206	0.05

Unscaled Zero Point Vibrational Energy (zpe) 40319.5 cm^-1
Scaled (by 0.987) Zero Point Vibrational Energy (zpe) 39795.3 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 B97D3/6-311+G(3df,2p)

A	B	C
0.14013	0.09596	0.06235

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

Geometric Data calculated at B97D3/6-311+G(3df,2p)

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.233	0.739	0.000
C2	0.233	-0.739	0.000
H3	-1.335	0.729	0.000
H4	1.335	-0.729	0.000
C5	0.233	1.495	1.254
C6	0.233	1.495	-1.254
C7	-0.233	-1.495	1.254
C8	-0.233	-1.495	-1.254
H9	1.327	1.466	1.338
H10	1.327	1.466	-1.338
H11	-1.327	-1.466	1.338
H12	-1.327	-1.466	-1.338
H13	-0.067	2.547	1.203
H14	-0.187	1.077	2.172
H15	-0.067	2.547	-1.203
H16	-0.187	1.077	-2.172
H17	0.067	-2.547	1.203
H18	0.187	-1.077	2.172
H19	0.067	-2.547	-1.203
H20	0.187	-1.077	-2.172

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		1.5492	1.1020	2.1477	1.5362	1.5362	2.5613	2.5613	2.1798	2.1798	2.8012	2.8012	2.1781	2.1989	2.1781	2.1989	3.5118	2.8622	3.5118	2.8622
C2	1.5492		2.1477	1.1020	2.5613	2.5613	1.5362	1.5362	2.8012	2.8012	2.1798	2.1798	3.5118	2.8622	3.5118	2.8622	2.1781	2.1989	2.1781	2.1989
H3	1.1020	2.1477		3.0421	2.1484	2.1484	2.7806	2.7806	3.0688	3.0688	2.5707	2.5707	2.5218	2.4815	2.5218	2.4815	3.7609	3.2088	3.7609	3.2088
H4	2.1477	1.1020	3.0421		2.7806	2.7806	2.1484	2.1484	2.5707	2.5707	3.0688	3.0688	3.7609	3.2088	3.7609	3.2088	2.5218	2.4815	2.5218	2.4815
C5	1.5362	2.5613	2.1484	2.7806		2.5071	3.0258	3.9294	1.0975	2.8132	3.3473	4.2325	1.0953	1.0930	2.6887	3.4766	4.0457	2.7315	4.7326	4.2840
C6	1.5362	2.5613	2.1484	2.7806	2.5071		3.9294	3.0258	2.8132	1.0975	4.2325	3.3473	2.6887	3.4766	1.0953	1.0930	4.7326	4.2840	4.0457	2.7315
C7	2.5613	1.5362	2.7806	2.1484	3.0258	3.9294		2.5071	3.3473	4.2325	1.0975	2.8132	4.0457	2.7315	4.7326	4.2840	1.0953	1.0930	2.6887	3.4766
C8	2.5613	1.5362	2.7806	2.1484	3.9294	3.0258	2.5071		4.2325	3.3473	2.8132	1.0975	4.7326	4.2840	4.0457	2.7315	2.6887	3.4766	1.0953	1.0930
H9	2.1798	2.8012	3.0688	2.5707	1.0975	2.8132	3.3473	4.2325		2.6763	3.9541	4.7746	1.7690	1.7712	3.0929	3.8424	4.2082	2.9089	4.9138	4.4820
H10	2.1798	2.8012	3.0688	2.5707	2.8132	1.0975	4.2325	3.3473	2.6763		4.7746	3.9541	3.0929	3.8424	1.7690	1.7712	4.9138	4.4820	4.2082	2.9089
H11	2.8012	2.1798	2.5707	3.0688	3.3473	4.2325	1.0975	2.8132	3.9541	4.7746		2.6763	4.2082	2.9089	4.9138	4.4820	1.7690	1.7712	3.0929	3.8424
H12	2.8012	2.1798	2.5707	3.0688	4.2325	3.3473	2.8132	1.0975	4.7746	3.9541	2.6763		4.9138	4.4820	4.2082	2.9089	3.0929	3.8424	1.7690	1.7712
H13	2.1781	3.5118	2.5218	3.7609	1.0953	2.6887	4.0457	4.7326	1.7690	3.0929	4.2082	4.9138		1.7651	2.4050	3.6830	5.0960	3.7603	5.6350	4.9587
H14	2.1989	2.8622	2.4815	3.2088	1.0930	3.4766	2.7315	4.2840	1.7712	3.8424	2.9089	4.4820	1.7651		3.6830	4.3445	3.7603	2.1864	4.9587	4.8636
H15	2.1781	3.5118	2.5218	3.7609	2.6887	1.0953	4.7326	4.0457	3.0929	1.7690	4.9138	4.2082	2.4050	3.6830		1.7651	5.6350	4.9587	5.0960	3.7603
H16	2.1989	2.8622	2.4815	3.2088	3.4766	1.0930	4.2840	2.7315	3.8424	1.7712	4.4820	2.9089	3.6830	4.3445	1.7651		4.9587	4.8636	3.7603	2.1864
H17	3.5118	2.1781	3.7609	2.5218	4.0457	4.7326	1.0953	2.6887	4.2082	4.9138	1.7690	3.0929	5.0960	3.7603	5.6350	4.9587		1.7651	2.4050	3.6830
H18	2.8622	2.1989	3.2088	2.4815	2.7315	4.2840	1.0930	3.4766	2.9089	4.4820	1.7712	3.8424	3.7603	2.1864	4.9587	4.8636	1.7651		3.6830	4.3445
H19	3.5118	2.1781	3.7609	2.5218	4.7326	4.0457	2.6887	1.0953	4.9138	4.2082	3.0929	1.7690	5.6350	4.9587	5.0960	3.7603	2.4050	3.6830		1.7651
H20	2.8622	2.1989	3.2088	2.4815	4.2840	2.7315	3.4766	1.0930	4.4820	2.9089	3.8424	1.7712	4.9587	4.8636	3.7603	2.1864	3.6830	4.3445	1.7651

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	106.929	C1	C2	C7	113.919
C1	C2	C8	113.919	C1	C5	H9	110.520
C1	C5	H13	110.805	C1	C5	H14	113.600
C1	C6	H10	110.520	C1	C6	H15	110.805
C1	C6	H16	113.600	C2	C1	H3	106.929
C2	C1	C5	113.919	C2	C1	C6	113.919
C2	C7	H11	110.520	C2	C7	H17	110.805
C2	C7	H18	113.600	C2	C8	H12	110.520
C2	C8	H19	110.805	C2	C8	H20	113.600
H3	C1	C5	107.483	H3	C1	C6	107.483
H4	C2	C7	107.483	H4	C2	C8	107.483
C5	C1	C6	106.770	C7	C2	C8	106.770
H9	C5	H13	107.265	H9	C5	H14	107.521
H10	C6	H15	107.265	H10	C6	H16	107.521
H11	C7	H17	107.265	H11	C7	H18	107.521
H12	C8	H19	107.265	H12	C8	H20	107.521
H13	C5	H14	106.844	H15	C6	H16	106.844
H17	C7	H18	106.844	H19	C8	H20	106.844

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-311+G(3df,2p) Charges (e)

Number	Element	Mulliken
1	C	-0.005
2	C	-0.005
3	H	0.098
4	H	0.098
5	C	-0.405
6	C	-0.405
7	C	-0.405
8	C	-0.405
9	H	0.120
10	H	0.120
11	H	0.120
12	H	0.120
13	H	0.114
14	H	0.124
15	H	0.114
16	H	0.124
17	H	0.114
18	H	0.124
19	H	0.114
20	H	0.124

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	-41.969	-0.482	0.000
y	-0.482	-42.731	0.000
z	0.000	0.000	-43.061

Traceless
	x	y	z
x	0.927	-0.482	0.000
y	-0.482	-0.216	0.000
z	0.000	0.000	-0.711

Polar
3z²-r²	-1.421
x²-y²	0.762
xy	-0.482
xz	0.000
yz	0.000

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

	x	y	z
x	10.298	0.363	0.000
y	0.363	12.695	0.000
z	0.000	0.000	12.216

<r²> (average value of r²) Å²

<r²>	209.274
(<r²>)^1/2	14.466

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

using model chemistry: B97D3/6-311+G(3df,2p)

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: B97D3/6-311+G(3df,2p)

States and conformations

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