CCCBDB calculation results Page

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

Energy calculated at PBEPBE/Def2TZVPP

	hartrees
Energy at 0K	-236.814165
Energy at 298.15K	-236.828950
HF Energy	-236.814165
Nuclear repulsion energy	261.839652

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 PBEPBE/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3050	3013	0.00
2	A_g	3027	2990	0.00
3	A_g	2963	2927	0.00
4	A_g	2906	2870	0.00
5	A_g	1469	1451	0.00
6	A_g	1452	1435	0.00
7	A_g	1368	1352	0.00
8	A_g	1317	1301	0.00
9	A_g	1173	1159	0.00
10	A_g	1154	1140	0.00
11	A_g	924	913	0.00
12	A_g	740	731	0.00
13	A_g	483	478	0.00
14	A_g	365	361	0.00
15	A_g	226	223	0.00
16	A_u	3050	3013	52.52
17	A_u	3023	2986	3.43
18	A_u	2958	2922	46.95
19	A_u	1449	1431	5.23
20	A_u	1430	1413	1.31
21	A_u	1347	1330	12.42
22	A_u	1287	1272	3.10
23	A_u	1057	1044	2.48
24	A_u	941	930	0.48
25	A_u	896	885	2.08
26	A_u	283	279	0.00
27	A_u	192	189	0.02
28	A_u	60	59	0.00
29	B_g	3038	3001	0.00
30	B_g	3023	2986	0.00
31	B_g	2957	2921	0.00
32	B_g	1438	1421	0.00
33	B_g	1430	1413	0.00
34	B_g	1341	1325	0.00
35	B_g	1302	1286	0.00
36	B_g	1140	1126	0.00
37	B_g	934	923	0.00
38	B_g	887	877	0.00
39	B_g	413	408	0.00
40	B_g	192	190	0.00
41	B_u	3040	3004	71.03
42	B_u	3027	2991	120.84
43	B_u	2960	2924	67.56
44	B_u	2922	2886	32.73
45	B_u	1456	1438	18.94
46	B_u	1448	1431	19.51
47	B_u	1361	1345	16.89
48	B_u	1259	1244	4.70
49	B_u	1138	1124	8.38
50	B_u	965	953	6.02
51	B_u	853	843	2.38
52	B_u	393	388	0.10
53	B_u	338	334	0.10
54	B_u	206	203	0.05

Unscaled Zero Point Vibrational Energy (zpe) 40024.2 cm^-1
Scaled (by 0.9879) Zero Point Vibrational Energy (zpe) 39539.9 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 PBEPBE/Def2TZVPP

A	B	C
0.14028	0.09573	0.06231

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

Geometric Data calculated at PBEPBE/Def2TZVPP

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.230	0.751	0.000
C2	0.230	-0.751	0.000
H3	-1.337	0.748	0.000
H4	1.337	-0.748	0.000
C5	0.230	1.542	1.235
C6	0.230	1.542	-1.235
C7	-0.230	-1.542	1.235
C8	-0.230	-1.542	-1.235
H9	1.324	1.661	1.233
H10	1.324	1.661	-1.233
H11	-1.324	-1.661	1.233
H12	-1.324	-1.661	-1.233
H13	-0.208	2.550	1.240
H14	-0.048	1.070	2.184
H15	-0.208	2.550	-1.240
H16	-0.048	1.070	-2.184
H17	0.208	-2.550	1.240
H18	0.048	-1.070	2.184
H19	0.208	-2.550	-1.240
H20	0.048	-1.070	-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		1.5710	1.1070	2.1687	1.5370	1.5370	2.6044	2.6044	2.1827	2.1827	2.9220	2.9220	2.1853	2.2149	2.1853	2.2149	3.5537	2.8575	3.5537	2.8575
C2	1.5710		2.1687	1.1070	2.6044	2.6044	1.5370	1.5370	2.9220	2.9220	2.1827	2.1827	3.5537	2.8575	3.5537	2.8575	2.1853	2.2149	2.1853	2.2149
H3	1.1070	2.1687		3.0642	2.1470	2.1470	2.8277	2.8277	3.0718	3.0718	2.7069	2.7069	2.4617	2.5564	2.4617	2.5564	3.8477	3.1617	3.8477	3.1617
H4	2.1687	1.1070	3.0642		2.8277	2.8277	2.1470	2.1470	2.7069	2.7069	3.0718	3.0718	3.8477	3.1617	3.8477	3.1617	2.4617	2.5564	2.4617	2.5564
C5	1.5370	2.6044	2.1470	2.8277		2.4706	3.1173	3.9777	1.1011	2.7025	3.5603	4.3320	1.0994	1.0955	2.7088	3.4631	4.0919	2.7847	4.7825	4.3067
C6	1.5370	2.6044	2.1470	2.8277	2.4706		3.9777	3.1173	2.7025	1.1011	4.3320	3.5603	2.7088	3.4631	1.0994	1.0955	4.7825	4.3067	4.0919	2.7847
C7	2.6044	1.5370	2.8277	2.1470	3.1173	3.9777		2.4706	3.5603	4.3320	1.1011	2.7025	4.0919	2.7847	4.7825	4.3067	1.0994	1.0955	2.7088	3.4631
C8	2.6044	1.5370	2.8277	2.1470	3.9777	3.1173	2.4706		4.3320	3.5603	2.7025	1.1011	4.7825	4.3067	4.0919	2.7847	2.7088	3.4631	1.0994	1.0955
H9	2.1827	2.9220	3.0718	2.7069	1.1011	2.7025	3.5603	4.3320		2.4653	4.2496	4.9129	1.7713	1.7719	3.0418	3.7295	4.3573	3.1616	5.0101	4.5569
H10	2.1827	2.9220	3.0718	2.7069	2.7025	1.1011	4.3320	3.5603	2.4653		4.9129	4.2496	3.0418	3.7295	1.7713	1.7719	5.0101	4.5569	4.3573	3.1616
H11	2.9220	2.1827	2.7069	3.0718	3.5603	4.3320	1.1011	2.7025	4.2496	4.9129		2.4653	4.3573	3.1616	5.0101	4.5569	1.7713	1.7719	3.0418	3.7295
H12	2.9220	2.1827	2.7069	3.0718	4.3320	3.5603	2.7025	1.1011	4.9129	4.2496	2.4653		5.0101	4.5569	4.3573	3.1616	3.0418	3.7295	1.7713	1.7719
H13	2.1853	3.5537	2.4617	3.8477	1.0994	2.7088	4.0919	4.7825	1.7713	3.0418	4.3573	5.0101		1.7628	2.4806	3.7342	5.1173	3.7501	5.6869	4.9900
H14	2.2149	2.8575	2.5564	3.1617	1.0955	3.4631	2.7847	4.3067	1.7719	3.7295	3.1616	4.5569	1.7628		3.7342	4.3686	3.7501	2.1423	4.9900	4.8656
H15	2.1853	3.5537	2.4617	3.8477	2.7088	1.0994	4.7825	4.0919	3.0418	1.7713	5.0101	4.3573	2.4806	3.7342		1.7628	5.6869	4.9900	5.1173	3.7501
H16	2.2149	2.8575	2.5564	3.1617	3.4631	1.0955	4.3067	2.7847	3.7295	1.7719	4.5569	3.1616	3.7342	4.3686	1.7628		4.9900	4.8656	3.7501	2.1423
H17	3.5537	2.1853	3.8477	2.4617	4.0919	4.7825	1.0994	2.7088	4.3573	5.0101	1.7713	3.0418	5.1173	3.7501	5.6869	4.9900		1.7628	2.4806	3.7342
H18	2.8575	2.2149	3.1617	2.5564	2.7847	4.3067	1.0955	3.4631	3.1616	4.5569	1.7719	3.7295	3.7501	2.1423	4.9900	4.8656	1.7628		3.7342	4.3686
H19	3.5537	2.1853	3.8477	2.4617	4.7825	4.0919	2.7088	1.0994	5.0101	4.3573	3.0418	1.7713	5.6869	4.9900	5.1173	3.7501	2.4806	3.7342		1.7628
H20	2.8575	2.2149	3.1617	2.5564	4.3067	2.7847	3.4631	1.0955	4.5569	3.1616	3.7295	1.7719	4.9900	4.8656	3.7501	2.1423	3.7342	4.3686	1.7628

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	106.876	C1	C2	C7	113.845
C1	C2	C8	113.845	C1	C5	H9	110.572
C1	C5	H13	110.881	C1	C5	H14	113.508
C1	C6	H10	110.572	C1	C6	H15	110.881
C1	C6	H16	113.508	C2	C1	H3	106.876
C2	C1	C5	113.845	C2	C1	C6	113.845
C2	C7	H11	110.572	C2	C7	H17	110.881
C2	C7	H18	113.508	C2	C8	H12	110.572
C2	C8	H19	110.881	C2	C8	H20	113.508
H3	C1	C5	107.480	H3	C1	C6	107.480
H4	C2	C7	107.480	H4	C2	C8	107.480
C5	C1	C6	106.978	C7	C2	C8	106.978
H9	C5	H13	107.202	H9	C5	H14	107.536
H10	C6	H15	107.202	H10	C6	H16	107.536
H11	C7	H17	107.202	H11	C7	H18	107.536
H12	C8	H19	107.202	H12	C8	H20	107.536
H13	C5	H14	106.853	H15	C6	H16	106.853
H17	C7	H18	106.853	H19	C8	H20	106.853

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	0.075
2	C	0.075
3	H	0.020
4	H	0.020
5	C	-0.265
6	C	-0.265
7	C	-0.265
8	C	-0.265
9	H	0.068
10	H	0.068
11	H	0.068
12	H	0.068
13	H	0.073
14	H	0.077
15	H	0.073
16	H	0.077
17	H	0.073
18	H	0.077
19	H	0.073
20	H	0.077

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	-42.079	-0.464	0.000
y	-0.464	-42.711	0.000
z	0.000	0.000	-43.100

Traceless
	x	y	z
x	0.827	-0.464	0.000
y	-0.464	-0.121	0.000
z	0.000	0.000	-0.705

Polar
3z²-r²	-1.410
x²-y²	0.632
xy	-0.464
xz	0.000
yz	0.000

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

	x	y	z
x	10.236	0.329	0.000
y	0.329	12.607	0.000
z	0.000	0.000	12.053

<r²> (average value of r²) Å²

<r²>	209.564
(<r²>)^1/2	14.476

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

using model chemistry: PBEPBE/Def2TZVPP

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: PBEPBE/Def2TZVPP

States and conformations

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