CCCBDB calculation results Page

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

Energy calculated at B3PW91/6-31+G**

	hartrees
Energy at 0K	-237.021612
Energy at 298.15K	-237.036649
Nuclear repulsion energy	262.231467

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 B3PW91/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3140	3015	0.00
2	A_g	3114	2989	0.00
3	A_g	3043	2921	0.00
4	A_g	2998	2878	0.00
5	A_g	1526	1465	0.00
6	A_g	1503	1443	0.00
7	A_g	1420	1364	0.00
8	A_g	1375	1320	0.00
9	A_g	1211	1163	0.00
10	A_g	1191	1144	0.00
11	A_g	954	916	0.00
12	A_g	761	731	0.00
13	A_g	497	477	0.00
14	A_g	387	371	0.00
15	A_g	239	230	0.00
16	A_u	3140	3015	60.68
17	A_u	3109	2985	1.23
18	A_u	3037	2916	58.45
19	A_u	1505	1445	5.98
20	A_u	1481	1421	2.23
21	A_u	1401	1346	14.81
22	A_u	1332	1279	2.39
23	A_u	1091	1048	2.23
24	A_u	971	932	0.46
25	A_u	926	889	2.65
26	A_u	308	296	0.01
27	A_u	196	188	0.03
28	A_u	59	57	0.00
29	B_g	3128	3003	0.00
30	B_g	3109	2985	0.00
31	B_g	3037	2916	0.00
32	B_g	1491	1431	0.00
33	B_g	1485	1426	0.00
34	B_g	1398	1342	0.00
35	B_g	1348	1294	0.00
36	B_g	1177	1130	0.00
37	B_g	962	923	0.00
38	B_g	918	882	0.00
39	B_g	426	409	0.00
40	B_g	201	193	0.00
41	B_u	3131	3006	73.41
42	B_u	3115	2991	146.10
43	B_u	3040	2919	81.41
44	B_u	3012	2892	38.80
45	B_u	1511	1450	24.71
46	B_u	1501	1441	21.89
47	B_u	1414	1357	19.18
48	B_u	1300	1248	5.41
49	B_u	1174	1127	7.76
50	B_u	999	959	6.59
51	B_u	879	844	2.22
52	B_u	405	389	0.05
53	B_u	350	336	0.08
54	B_u	219	210	0.04

Unscaled Zero Point Vibrational Energy (zpe) 41321.0 cm^-1
Scaled (by 0.9601) Zero Point Vibrational Energy (zpe) 39672.3 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 B3PW91/6-31+G**

A	B	C
0.14056	0.09599	0.06244

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

Geometric Data calculated at B3PW91/6-31+G**

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.774	0.000
C2	0.000	-0.774	0.000
H3	-1.054	1.096	0.000
H4	1.054	-1.096	0.000
C5	0.669	1.356	1.251
C6	0.669	1.356	-1.251
C7	-0.669	-1.356	1.251
C8	-0.669	-1.356	-1.251
H9	1.705	1.005	1.339
H10	1.705	1.005	-1.339
H11	-1.705	-1.005	1.339
H12	-1.705	-1.005	-1.339
H13	0.697	2.450	1.200
H14	0.145	1.087	2.172
H15	0.697	2.450	-1.200
H16	0.145	1.087	-2.172
H17	-0.697	-2.450	1.200
H18	-0.145	-1.087	2.172
H19	-0.697	-2.450	-1.200
H20	-0.145	-1.087	-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		1.5478	1.1023	2.1467	1.5335	1.5335	2.5593	2.5593	2.1803	2.1803	2.8043	2.8043	2.1763	2.1990	2.1763	2.1990	3.5102	2.8635	3.5102	2.8635
C2	1.5478		2.1467	1.1023	2.5593	2.5593	1.5335	1.5335	2.8043	2.8043	2.1803	2.1803	3.5102	2.8635	3.5102	2.8635	2.1763	2.1990	2.1763	2.1990
H3	1.1023	2.1467		3.0416	2.1451	2.1451	2.7799	2.7799	3.0684	3.0684	2.5750	2.5750	2.5178	2.4807	2.5178	2.4807	3.7612	3.2108	3.7612	3.2108
H4	2.1467	1.1023	3.0416		2.7799	2.7799	2.1451	2.1451	2.5750	2.5750	3.0684	3.0684	3.7612	3.2108	3.7612	3.2108	2.5178	2.4807	2.5178	2.4807
C5	1.5335	2.5593	2.1451	2.7799		2.5017	3.0247	3.9253	1.0978	2.8113	3.3496	4.2330	1.0956	1.0936	2.6842	3.4732	4.0446	2.7347	4.7290	4.2832
C6	1.5335	2.5593	2.1451	2.7799	2.5017		3.9253	3.0247	2.8113	1.0978	4.2330	3.3496	2.6842	3.4732	1.0956	1.0936	4.7290	4.2832	4.0446	2.7347
C7	2.5593	1.5335	2.7799	2.1451	3.0247	3.9253		2.5017	3.3496	4.2330	1.0978	2.8113	4.0446	2.7347	4.7290	4.2832	1.0956	1.0936	2.6842	3.4732
C8	2.5593	1.5335	2.7799	2.1451	3.9253	3.0247	2.5017		4.2330	3.3496	2.8113	1.0978	4.7290	4.2832	4.0446	2.7347	2.6842	3.4732	1.0956	1.0936
H9	2.1803	2.8043	3.0684	2.5750	1.0978	2.8113	3.3496	4.2330		2.6776	3.9586	4.7791	1.7682	1.7710	3.0908	3.8428	4.2103	2.9138	4.9146	4.4857
H10	2.1803	2.8043	3.0684	2.5750	2.8113	1.0978	4.2330	3.3496	2.6776		4.7791	3.9586	3.0908	3.8428	1.7682	1.7710	4.9146	4.4857	4.2103	2.9138
H11	2.8043	2.1803	2.5750	3.0684	3.3496	4.2330	1.0978	2.8113	3.9586	4.7791		2.6776	4.2103	2.9138	4.9146	4.4857	1.7682	1.7710	3.0908	3.8428
H12	2.8043	2.1803	2.5750	3.0684	4.2330	3.3496	2.8113	1.0978	4.7791	3.9586	2.6776		4.9146	4.4857	4.2103	2.9138	3.0908	3.8428	1.7682	1.7710
H13	2.1763	3.5102	2.5178	3.7612	1.0956	2.6842	4.0446	4.7290	1.7682	3.0908	4.2103	4.9146		1.7632	2.4002	3.6790	5.0951	3.7634	5.6321	4.9587
H14	2.1990	2.8635	2.4807	3.2108	1.0936	3.4732	2.7347	4.2832	1.7710	3.8428	2.9138	4.4857	1.7632		3.6790	4.3437	3.7634	2.1926	4.9587	4.8657
H15	2.1763	3.5102	2.5178	3.7612	2.6842	1.0956	4.7290	4.0446	3.0908	1.7682	4.9146	4.2103	2.4002	3.6790		1.7632	5.6321	4.9587	5.0951	3.7634
H16	2.1990	2.8635	2.4807	3.2108	3.4732	1.0936	4.2832	2.7347	3.8428	1.7710	4.4857	2.9138	3.6790	4.3437	1.7632		4.9587	4.8657	3.7634	2.1926
H17	3.5102	2.1763	3.7612	2.5178	4.0446	4.7290	1.0956	2.6842	4.2103	4.9146	1.7682	3.0908	5.0951	3.7634	5.6321	4.9587		1.7632	2.4002	3.6790
H18	2.8635	2.1990	3.2108	2.4807	2.7347	4.2832	1.0936	3.4732	2.9138	4.4857	1.7710	3.8428	3.7634	2.1926	4.9587	4.8657	1.7632		3.6790	4.3437
H19	3.5102	2.1763	3.7612	2.5178	4.7290	4.0446	2.6842	1.0956	4.9146	4.2103	3.0908	1.7682	5.6321	4.9587	5.0951	3.7634	2.4002	3.6790		1.7632
H20	2.8635	2.1990	3.2108	2.4807	4.2832	2.7347	3.4732	1.0936	4.4857	2.9138	3.8428	1.7710	4.9587	4.8657	3.7634	2.1926	3.6790	4.3437	1.7632

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	106.999	C1	C2	C7	112.324
C1	C2	C8	112.324	C1	C5	H9	110.826
C1	C5	H13	110.640	C1	C5	H14	112.588
C1	C6	H10	110.826	C1	C6	H15	110.640
C1	C6	H16	112.588	C2	C1	H3	106.999
C2	C1	C5	112.324	C2	C1	C6	112.324
C2	C7	H11	110.826	C2	C7	H17	110.640
C2	C7	H18	112.588	C2	C8	H12	110.826
C2	C8	H19	110.640	C2	C8	H20	112.588
H3	C1	C5	107.828	H3	C1	C6	107.828
H4	C2	C7	107.828	H4	C2	C8	107.828
C5	C1	C6	109.316	C7	C2	C8	109.316
H9	C5	H13	107.440	H9	C5	H14	107.834
H10	C6	H15	107.440	H10	C6	H16	107.834
H11	C7	H17	107.440	H11	C7	H18	107.834
H12	C8	H19	107.440	H12	C8	H20	107.834
H13	C5	H14	107.297	H15	C6	H16	107.297
H17	C7	H18	107.297	H19	C8	H20	107.297

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	0.238
2	C	0.238
3	H	0.143
4	H	0.143
5	C	-0.662
6	C	-0.662
7	C	-0.662
8	C	-0.662
9	H	0.159
10	H	0.159
11	H	0.159
12	H	0.159
13	H	0.156
14	H	0.156
15	H	0.156
16	H	0.156
17	H	0.156
18	H	0.156
19	H	0.156
20	H	0.156

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	-42.004	-0.508	0.000
y	-0.508	-41.968	0.000
z	0.000	0.000	-42.580

Traceless
	x	y	z
x	0.270	-0.508	0.000
y	-0.508	0.324	0.000
z	0.000	0.000	-0.594

Polar
3z²-r²	-1.188
x²-y²	-0.036
xy	-0.508
xz	0.000
yz	0.000

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

	x	y	z
x	9.549	0.290	0.000
y	0.290	11.598	0.000
z	0.000	0.000	11.041

<r²> (average value of r²) Å²

<r²>	208.842
(<r²>)^1/2	14.451

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

using model chemistry: B3PW91/6-31+G**

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: B3PW91/6-31+G**

States and conformations

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