CCCBDB calculation results Page

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

Energy calculated at PBEPBEultrafine/6-31G*

	hartrees
Energy at 0K	-236.721978
Energy at 298.15K	-236.736867
HF Energy	-236.721978
Nuclear repulsion energy	260.946928

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 PBEPBEultrafine/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3070	3019	0.00
2	A_g	3045	2995	0.00
3	A_g	2978	2929	0.00
4	A_g	2922	2874	0.00
5	A_g	1508	1483	0.00
6	A_g	1487	1462	0.00
7	A_g	1399	1376	0.00
8	A_g	1346	1324	0.00
9	A_g	1188	1168	0.00
10	A_g	1170	1150	0.00
11	A_g	937	921	0.00
12	A_g	746	734	0.00
13	A_g	487	479	0.00
14	A_g	382	376	0.00
15	A_g	235	231	0.00
16	A_u	3070	3019	57.49
17	A_u	3040	2990	1.57
18	A_u	2973	2924	46.33
19	A_u	1488	1463	5.08
20	A_u	1464	1440	1.14
21	A_u	1379	1356	8.44
22	A_u	1309	1287	4.80
23	A_u	1071	1053	1.71
24	A_u	954	938	0.67
25	A_u	910	895	2.87
26	A_u	306	301	0.02
27	A_u	197	194	0.03
28	A_u	59	58	0.00
29	B_g	3059	3008	0.00
30	B_g	3041	2990	0.00
31	B_g	2972	2923	0.00
32	B_g	1473	1449	0.00
33	B_g	1467	1443	0.00
34	B_g	1373	1350	0.00
35	B_g	1323	1301	0.00
36	B_g	1155	1136	0.00
37	B_g	945	929	0.00
38	B_g	904	889	0.00
39	B_g	417	410	0.00
40	B_g	202	198	0.00
41	B_u	3062	3011	73.20
42	B_u	3047	2996	130.57
43	B_u	2976	2927	64.63
44	B_u	2937	2889	39.97
45	B_u	1491	1466	15.93
46	B_u	1484	1460	18.07
47	B_u	1392	1369	13.15
48	B_u	1277	1256	7.80
49	B_u	1153	1134	8.83
50	B_u	980	964	8.10
51	B_u	869	854	2.97
52	B_u	400	393	0.11
53	B_u	340	335	0.18
54	B_u	216	212	0.04

Unscaled Zero Point Vibrational Energy (zpe) 40535.6 cm^-1
Scaled (by 0.9835) Zero Point Vibrational Energy (zpe) 39866.7 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 PBEPBEultrafine/6-31G*

A	B	C
0.13931	0.09515	0.06191

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

Geometric Data calculated at PBEPBEultrafine/6-31G*

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.233	0.742	0.000
C2	0.233	-0.742	0.000
H3	-1.344	0.733	0.000
H4	1.344	-0.733	0.000
C5	0.233	1.500	1.256
C6	0.233	1.500	-1.256
C7	-0.233	-1.500	1.256
C8	-0.233	-1.500	-1.256
H9	1.336	1.479	1.342
H10	1.336	1.479	-1.342
H11	-1.336	-1.479	1.342
H12	-1.336	-1.479	-1.342
H13	-0.074	2.560	1.207
H14	-0.186	1.079	2.184
H15	-0.074	2.560	-1.207
H16	-0.186	1.079	-2.184
H17	0.074	-2.560	1.207
H18	0.186	-1.079	2.184
H19	0.074	-2.560	-1.207
H20	0.186	-1.079	-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		1.5545	1.1111	2.1590	1.5394	1.5394	2.5697	2.5697	2.1917	2.1917	2.8188	2.8188	2.1885	2.2106	2.1885	2.2106	3.5288	2.8740	3.5288	2.8740
C2	1.5545		2.1590	1.1111	2.5697	2.5697	1.5394	1.5394	2.8188	2.8188	2.1917	2.1917	3.5288	2.8740	3.5288	2.8740	2.1885	2.2106	2.1885	2.2106
H3	1.1111	2.1590		3.0619	2.1569	2.1569	2.7929	2.7929	3.0881	3.0881	2.5870	2.5870	2.5315	2.4965	2.5315	2.4965	3.7832	3.2239	3.7832	3.2239
H4	2.1590	1.1111	3.0619		2.7929	2.7929	2.1569	2.1569	2.5870	2.5870	3.0881	3.0881	3.7832	3.2239	3.7832	3.2239	2.5315	2.4965	2.5315	2.4965
C5	1.5394	2.5697	2.1569	2.7929		2.5115	3.0368	3.9408	1.1063	2.8218	3.3680	4.2523	1.1042	1.1023	2.6986	3.4909	4.0640	2.7417	4.7518	4.2998
C6	1.5394	2.5697	2.1569	2.7929	2.5115		3.9408	3.0368	2.8218	1.1063	4.2523	3.3680	2.6986	3.4909	1.1042	1.1023	4.7518	4.2998	4.0640	2.7417
C7	2.5697	1.5394	2.7929	2.1569	3.0368	3.9408		2.5115	3.3680	4.2523	1.1063	2.8218	4.0640	2.7417	4.7518	4.2998	1.1042	1.1023	2.6986	3.4909
C8	2.5697	1.5394	2.7929	2.1569	3.9408	3.0368	2.5115		4.2523	3.3680	2.8218	1.1063	4.7518	4.2998	4.0640	2.7417	2.6986	3.4909	1.1042	1.1023
H9	2.1917	2.8188	3.0881	2.5870	1.1063	2.8218	3.3680	4.2523		2.6831	3.9853	4.8044	1.7815	1.7844	3.1067	3.8607	4.2335	2.9281	4.9397	4.5050
H10	2.1917	2.8188	3.0881	2.5870	2.8218	1.1063	4.2523	3.3680	2.6831		4.8044	3.9853	3.1067	3.8607	1.7815	1.7844	4.9397	4.5050	4.2335	2.9281
H11	2.8188	2.1917	2.5870	3.0881	3.3680	4.2523	1.1063	2.8218	3.9853	4.8044		2.6831	4.2335	2.9281	4.9397	4.5050	1.7815	1.7844	3.1067	3.8607
H12	2.8188	2.1917	2.5870	3.0881	4.2523	3.3680	2.8218	1.1063	4.8044	3.9853	2.6831		4.9397	4.5050	4.2335	2.9281	3.1067	3.8607	1.7815	1.7844
H13	2.1885	3.5288	2.5315	3.7832	1.1042	2.6986	4.0640	4.7518	1.7815	3.1067	4.2335	4.9397		1.7781	2.4143	3.7025	5.1223	3.7767	5.6628	4.9810
H14	2.2106	2.8740	2.4965	3.2239	1.1023	3.4909	2.7417	4.2998	1.7844	3.8607	2.9281	4.5050	1.7781		3.7025	4.3685	3.7767	2.1892	4.9810	4.8864
H15	2.1885	3.5288	2.5315	3.7832	2.6986	1.1042	4.7518	4.0640	3.1067	1.7815	4.9397	4.2335	2.4143	3.7025		1.7781	5.6628	4.9810	5.1223	3.7767
H16	2.2106	2.8740	2.4965	3.2239	3.4909	1.1023	4.2998	2.7417	3.8607	1.7844	4.5050	2.9281	3.7025	4.3685	1.7781		4.9810	4.8864	3.7767	2.1892
H17	3.5288	2.1885	3.7832	2.5315	4.0640	4.7518	1.1042	2.6986	4.2335	4.9397	1.7815	3.1067	5.1223	3.7767	5.6628	4.9810		1.7781	2.4143	3.7025
H18	2.8740	2.2106	3.2239	2.4965	2.7417	4.2998	1.1023	3.4909	2.9281	4.5050	1.7844	3.8607	3.7767	2.1892	4.9810	4.8864	1.7781		3.7025	4.3685
H19	3.5288	2.1885	3.7832	2.5315	4.7518	4.0640	2.6986	1.1042	4.9397	4.2335	3.1067	1.7815	5.6628	4.9810	5.1223	3.7767	2.4143	3.7025		1.7781
H20	2.8740	2.2106	3.2239	2.4965	4.2998	2.7417	3.4909	1.1023	4.5050	2.9281	3.8607	1.7844	4.9810	4.8864	3.7767	2.1892	3.7025	4.3685	1.7781

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	107.001	C1	C2	C7	112.314
C1	C2	C8	112.314	C1	C5	H9	110.806
C1	C5	H13	110.682	C1	C5	H14	112.564
C1	C6	H10	110.806	C1	C6	H15	110.682
C1	C6	H16	112.564	C2	C1	H3	107.001
C2	C1	C5	112.314	C2	C1	C6	112.314
C2	C7	H11	110.806	C2	C7	H17	110.682
C2	C7	H18	112.564	C2	C8	H12	110.806
C2	C8	H19	110.682	C2	C8	H20	112.564
H3	C1	C5	107.836	H3	C1	C6	107.836
H4	C2	C7	107.836	H4	C2	C8	107.836
C5	C1	C6	109.319	C7	C2	C8	109.319
H9	C5	H13	107.400	H9	C5	H14	107.788
H10	C6	H15	107.400	H10	C6	H16	107.788
H11	C7	H17	107.400	H11	C7	H18	107.788
H12	C8	H19	107.400	H12	C8	H20	107.788
H13	C5	H14	107.385	H15	C6	H16	107.385
H17	C7	H18	107.385	H19	C8	H20	107.385

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.077
2	C	-0.077
3	H	0.130
4	H	0.130
5	C	-0.488
6	C	-0.488
7	C	-0.488
8	C	-0.488
9	H	0.151
10	H	0.151
11	H	0.151
12	H	0.151
13	H	0.152
14	H	0.158
15	H	0.152
16	H	0.158
17	H	0.152
18	H	0.158
19	H	0.152
20	H	0.158

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	-41.150	-0.314	0.000
y	-0.314	-41.562	0.000
z	0.000	0.000	-41.856

Traceless
	x	y	z
x	0.559	-0.314	0.000
y	-0.314	-0.059	0.000
z	0.000	0.000	-0.501

Polar
3z²-r²	-1.001
x²-y²	0.412
xy	-0.314
xz	0.000
yz	0.000

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

	x	y	z
x	8.763	0.202	0.000
y	0.202	10.737	0.000
z	0.000	0.000	10.082

<r²> (average value of r²) Å²

<r²>	210.076
(<r²>)^1/2	14.494

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

using model chemistry: PBEPBEultrafine/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 (Butane, 2,3-dimethyl-)

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

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