CCCBDB calculation results Page

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

Energy calculated at B3LYP/SDD

	hartrees
Energy at 0K	-237.043932
Energy at 298.15K	-237.058922
Nuclear repulsion energy	260.325318

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 B3LYP/SDD

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3141	3019	0.00
2	A_g	3115	2995	0.00
3	A_g	3034	2917	0.00
4	A_g	2998	2882	0.00
5	A_g	1548	1488	0.00
6	A_g	1524	1465	0.00
7	A_g	1443	1387	0.00
8	A_g	1377	1324	0.00
9	A_g	1228	1181	0.00
10	A_g	1207	1160	0.00
11	A_g	957	920	0.00
12	A_g	757	728	0.00
13	A_g	496	477	0.00
14	A_g	384	369	0.00
15	A_g	237	228	0.00
16	A_u	3138	3016	84.89
17	A_u	3107	2987	1.01
18	A_u	3028	2911	61.27
19	A_u	1531	1472	8.13
20	A_u	1507	1449	4.71
21	A_u	1427	1372	28.66
22	A_u	1340	1288	1.39
23	A_u	1102	1059	5.52
24	A_u	986	948	0.59
25	A_u	942	905	5.42
26	A_u	305	294	0.00
27	A_u	189	182	0.11
28	A_u	61	59	0.00
29	B_g	3124	3003	0.00
30	B_g	3107	2987	0.00
31	B_g	3027	2910	0.00
32	B_g	1517	1458	0.00
33	B_g	1511	1453	0.00
34	B_g	1419	1364	0.00
35	B_g	1359	1306	0.00
36	B_g	1183	1137	0.00
37	B_g	972	934	0.00
38	B_g	934	897	0.00
39	B_g	425	409	0.00
40	B_g	185	177	0.00
41	B_u	3131	3010	120.69
42	B_u	3118	2998	225.14
43	B_u	3031	2914	90.42
44	B_u	3015	2898	36.01
45	B_u	1533	1474	33.52
46	B_u	1524	1465	25.43
47	B_u	1437	1381	32.29
48	B_u	1321	1270	3.62
49	B_u	1185	1139	15.15
50	B_u	1016	977	16.28
51	B_u	874	840	3.80
52	B_u	403	388	0.46
53	B_u	349	336	0.40
54	B_u	214	206	0.02

Unscaled Zero Point Vibrational Energy (zpe) 41510.1 cm^-1
Scaled (by 0.9613) Zero Point Vibrational Energy (zpe) 39903.7 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 B3LYP/SDD

A	B	C
0.13823	0.09450	0.06143

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

Geometric Data calculated at B3LYP/SDD

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.781	0.000
C2	0.000	-0.781	0.000
H3	-1.055	1.107	0.000
H4	1.055	-1.107	0.000
C5	0.681	1.365	1.263
C6	0.681	1.365	-1.263
C7	-0.681	-1.365	1.263
C8	-0.681	-1.365	-1.263
H9	1.716	1.002	1.349
H10	1.716	1.002	-1.349
H11	-1.716	-1.002	1.349
H12	-1.716	-1.002	-1.349
H13	0.716	2.462	1.210
H14	0.151	1.096	2.184
H15	0.716	2.462	-1.210
H16	0.151	1.096	-2.184
H17	-0.716	-2.462	1.210
H18	-0.151	-1.096	2.184
H19	-0.716	-2.462	-1.210
H20	-0.151	-1.096	-2.184

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		1.5622	1.1042	2.1628	1.5489	1.5489	2.5815	2.5815	2.1936	2.1936	2.8181	2.8181	2.1911	2.2113	2.1911	2.2113	3.5344	2.8835	3.5344	2.8835
C2	1.5622		2.1628	1.1042	2.5815	2.5815	1.5489	1.5489	2.8181	2.8181	2.1936	2.1936	3.5344	2.8835	3.5344	2.8835	2.1911	2.2113	2.1911	2.2113
H3	1.1042	2.1628		3.0583	2.1620	2.1620	2.8009	2.8009	3.0834	3.0834	2.5889	2.5889	2.5371	2.4944	2.5371	2.4944	3.7832	3.2309	3.7832	3.2309
H4	2.1628	1.1042	3.0583		2.8009	2.8009	2.1620	2.1620	2.5889	2.5889	3.0834	3.0834	3.7832	3.2309	3.7832	3.2309	2.5371	2.4944	2.5371	2.4944
C5	1.5489	2.5815	2.1620	2.8009		2.5255	3.0509	3.9605	1.1002	2.8328	3.3692	4.2622	1.0984	1.0960	2.7051	3.4972	4.0741	2.7563	4.7654	4.3158
C6	1.5489	2.5815	2.1620	2.8009	2.5255		3.9605	3.0509	2.8328	1.1002	4.2622	3.3692	2.7051	3.4972	1.0984	1.0960	4.7654	4.3158	4.0741	2.7563
C7	2.5815	1.5489	2.8009	2.1620	3.0509	3.9605		2.5255	3.3692	4.2622	1.1002	2.8328	4.0741	2.7563	4.7654	4.3158	1.0984	1.0960	2.7051	3.4972
C8	2.5815	1.5489	2.8009	2.1620	3.9605	3.0509	2.5255		4.2622	3.3692	2.8328	1.1002	4.7654	4.3158	4.0741	2.7563	2.7051	3.4972	1.0984	1.0960
H9	2.1936	2.8181	3.0834	2.5889	1.1002	2.8328	3.3692	4.2622		2.6982	3.9732	4.8028	1.7746	1.7759	3.1110	3.8649	4.2341	2.9292	4.9454	4.5127
H10	2.1936	2.8181	3.0834	2.5889	2.8328	1.1002	4.2622	3.3692	2.6982		4.8028	3.9732	3.1110	3.8649	1.7746	1.7759	4.9454	4.5127	4.2341	2.9292
H11	2.8181	2.1936	2.5889	3.0834	3.3692	4.2622	1.1002	2.8328	3.9732	4.8028		2.6982	4.2341	2.9292	4.9454	4.5127	1.7746	1.7759	3.1110	3.8649
H12	2.8181	2.1936	2.5889	3.0834	4.2622	3.3692	2.8328	1.1002	4.8028	3.9732	2.6982		4.9454	4.5127	4.2341	2.9292	3.1110	3.8649	1.7746	1.7759
H13	2.1911	3.5344	2.5371	3.7832	1.0984	2.7051	4.0741	4.7654	1.7746	3.1110	4.2341	4.9454		1.7699	2.4198	3.7014	5.1274	3.7891	5.6697	4.9925
H14	2.2113	2.8835	2.4944	3.2309	1.0960	3.4972	2.7563	4.3158	1.7759	3.8649	2.9292	4.5127	1.7699		3.7014	4.3672	3.7891	2.2128	4.9925	4.8958
H15	2.1911	3.5344	2.5371	3.7832	2.7051	1.0984	4.7654	4.0741	3.1110	1.7746	4.9454	4.2341	2.4198	3.7014		1.7699	5.6697	4.9925	5.1274	3.7891
H16	2.2113	2.8835	2.4944	3.2309	3.4972	1.0960	4.3158	2.7563	3.8649	1.7759	4.5127	2.9292	3.7014	4.3672	1.7699		4.9925	4.8958	3.7891	2.2128
H17	3.5344	2.1911	3.7832	2.5371	4.0741	4.7654	1.0984	2.7051	4.2341	4.9454	1.7746	3.1110	5.1274	3.7891	5.6697	4.9925		1.7699	2.4198	3.7014
H18	2.8835	2.2113	3.2309	2.4944	2.7563	4.3158	1.0960	3.4972	2.9292	4.5127	1.7759	3.8649	3.7891	2.2128	4.9925	4.8958	1.7699		3.7014	4.3672
H19	3.5344	2.1911	3.7832	2.5371	4.7654	4.0741	2.7051	1.0984	4.9454	4.2341	3.1110	1.7746	5.6697	4.9925	5.1274	3.7891	2.4198	3.7014		1.7699
H20	2.8835	2.2113	3.2309	2.4944	4.3158	2.7563	3.4972	1.0960	4.5127	2.9292	3.8649	1.7759	4.9925	4.8958	3.7891	2.2128	3.7014	4.3672	1.7699

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	107.160	C1	C2	C7	112.149
C1	C2	C8	112.149	C1	C5	H9	110.665
C1	C5	H13	110.572	C1	C5	H14	112.326
C1	C6	H10	110.665	C1	C6	H15	110.572
C1	C6	H16	112.326	C2	C1	H3	107.160
C2	C1	C5	112.149	C2	C1	C6	112.149
C2	C7	H11	110.665	C2	C7	H17	110.572
C2	C7	H18	112.326	C2	C8	H12	110.665
C2	C8	H19	110.572	C2	C8	H20	112.326
H3	C1	C5	107.984	H3	C1	C6	107.984
H4	C2	C7	107.984	H4	C2	C8	107.984
C5	C1	C6	109.225	C7	C2	C8	109.225
H9	C5	H13	107.646	H9	C5	H14	107.928
H10	C6	H15	107.646	H10	C6	H16	107.928
H11	C7	H17	107.646	H11	C7	H18	107.928
H12	C8	H19	107.646	H12	C8	H20	107.928
H13	C5	H14	107.522	H15	C6	H16	107.522
H17	C7	H18	107.522	H19	C8	H20	107.522

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/SDD Charges (e)

Number	Element	Mulliken
1	C	0.044
2	C	0.044
3	H	0.157
4	H	0.157
5	C	-0.687
6	C	-0.687
7	C	-0.687
8	C	-0.687
9	H	0.187
10	H	0.187
11	H	0.187
12	H	0.187
13	H	0.191
14	H	0.208
15	H	0.191
16	H	0.208
17	H	0.191
18	H	0.208
19	H	0.191
20	H	0.208

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	-41.009	-0.568	0.000
y	-0.568	-41.193	0.000
z	0.000	0.000	-41.920

Traceless
	x	y	z
x	0.547	-0.568	0.000
y	-0.568	0.272	0.000
z	0.000	0.000	-0.819

Polar
3z²-r²	-1.638
x²-y²	0.184
xy	-0.568
xz	0.000
yz	0.000

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

	x	y	z
x	8.678	0.739	0.000
y	0.739	9.868	0.000
z	0.000	0.000	9.747

<r²> (average value of r²) Å²

<r²>	211.135
(<r²>)^1/2	14.530

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

using model chemistry: B3LYP/SDD

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: B3LYP/SDD

States and conformations

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