CCCBDB calculation results Page

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

Energy calculated at PBEPBE/cc-pVTZ

	hartrees
Energy at 0K	-236.807577
Energy at 298.15K	-236.822387
Nuclear repulsion energy	261.793123

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3047	3026	0.00
2	A_g	3023	3002	0.00
3	A_g	2961	2940	0.00
4	A_g	2904	2884	0.00
5	A_g	1469	1459	0.00
6	A_g	1453	1443	0.00
7	A_g	1368	1359	0.00
8	A_g	1316	1307	0.00
9	A_g	1172	1164	0.00
10	A_g	1153	1145	0.00
11	A_g	922	916	0.00
12	A_g	738	733	0.00
13	A_g	483	479	0.00
14	A_g	365	362	0.00
15	A_g	226	224	0.00
16	A_u	3047	3026	54.19
17	A_u	3019	2998	3.44
18	A_u	2956	2936	46.28
19	A_u	1449	1439	5.04
20	A_u	1430	1420	1.27
21	A_u	1346	1337	11.76
22	A_u	1287	1278	3.24
23	A_u	1056	1049	2.42
24	A_u	940	934	0.51
25	A_u	896	889	2.14
26	A_u	283	281	0.00
27	A_u	191	190	0.01
28	A_u	60	60	0.00
29	B_g	3034	3013	0.00
30	B_g	3019	2998	0.00
31	B_g	2955	2935	0.00
32	B_g	1438	1429	0.00
33	B_g	1430	1421	0.00
34	B_g	1341	1332	0.00
35	B_g	1301	1292	0.00
36	B_g	1139	1132	0.00
37	B_g	934	927	0.00
38	B_g	887	881	0.00
39	B_g	412	409	0.00
40	B_g	193	191	0.00
41	B_u	3037	3016	72.93
42	B_u	3024	3003	124.68
43	B_u	2958	2938	68.75
44	B_u	2920	2900	32.46
45	B_u	1456	1446	18.22
46	B_u	1449	1439	18.86
47	B_u	1361	1352	16.48
48	B_u	1258	1249	4.96
49	B_u	1137	1129	8.45
50	B_u	964	957	6.22
51	B_u	852	846	2.51
52	B_u	393	390	0.11
53	B_u	338	336	0.11
54	B_u	206	204	0.04

Unscaled Zero Point Vibrational Energy (zpe) 39997.3 cm^-1
Scaled (by 0.9931) Zero Point Vibrational Energy (zpe) 39721.3 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 PBEPBE/cc-pVTZ

A	B	C
0.14025	0.09567	0.06227

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

Geometric Data calculated at PBEPBE/cc-pVTZ

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.232	0.740	0.000
C2	0.232	-0.740	0.000
H3	-1.338	0.730	0.000
H4	1.338	-0.730	0.000
C5	0.232	1.497	1.252
C6	0.232	1.497	-1.252
C7	-0.232	-1.497	1.252
C8	-0.232	-1.497	-1.252
H9	1.331	1.484	1.332
H10	1.331	1.484	-1.332
H11	-1.331	-1.484	1.332
H12	-1.331	-1.484	-1.332
H13	-0.082	2.549	1.206
H14	-0.177	1.071	2.177
H15	-0.082	2.549	-1.206
H16	-0.177	1.071	-2.177
H17	0.082	-2.549	1.206
H18	0.177	-1.071	2.177
H19	0.082	-2.549	-1.206
H20	0.177	-1.071	-2.177

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		1.5502	1.1066	2.1502	1.5347	1.5347	2.5629	2.5629	2.1836	2.1836	2.8150	2.8150	2.1799	2.2031	2.1799	2.2031	3.5172	2.8615	3.5172	2.8615
C2	1.5502		2.1502	1.1066	2.5629	2.5629	1.5347	1.5347	2.8150	2.8150	2.1836	2.1836	3.5172	2.8615	3.5172	2.8615	2.1799	2.2031	2.1799	2.2031
H3	1.1066	2.1502		3.0484	2.1497	2.1497	2.7835	2.7835	3.0766	3.0766	2.5830	2.5830	2.5188	2.4911	2.5188	2.4911	3.7714	3.2064	3.7714	3.2064
H4	2.1502	1.1066	3.0484		2.7835	2.7835	2.1497	2.1497	2.5830	2.5830	3.0766	3.0766	3.7714	3.2064	3.7714	3.2064	2.5188	2.4911	2.5188	2.4911
C5	1.5347	2.5629	2.1497	2.7835		2.5039	3.0291	3.9300	1.1019	2.8075	3.3661	4.2425	1.0995	1.0975	2.6921	3.4797	4.0492	2.7303	4.7365	4.2846
C6	1.5347	2.5629	2.1497	2.7835	2.5039		3.9300	3.0291	2.8075	1.1019	4.2425	3.3661	2.6921	3.4797	1.0995	1.0975	4.7365	4.2846	4.0492	2.7303
C7	2.5629	1.5347	2.7835	2.1497	3.0291	3.9300		2.5039	3.3661	4.2425	1.1019	2.8075	4.0492	2.7303	4.7365	4.2846	1.0995	1.0975	2.6921	3.4797
C8	2.5629	1.5347	2.7835	2.1497	3.9300	3.0291	2.5039		4.2425	3.3661	2.8075	1.1019	4.7365	4.2846	4.0492	2.7303	2.6921	3.4797	1.0995	1.0975
H9	2.1836	2.8150	3.0766	2.5830	1.1019	2.8075	3.3661	4.2425		2.6631	3.9861	4.7939	1.7741	1.7775	3.0935	3.8414	4.2240	2.9282	4.9259	4.4912
H10	2.1836	2.8150	3.0766	2.5830	2.8075	1.1019	4.2425	3.3661	2.6631		4.7939	3.9861	3.0935	3.8414	1.7741	1.7775	4.9259	4.4912	4.2240	2.9282
H11	2.8150	2.1836	2.5830	3.0766	3.3661	4.2425	1.1019	2.8075	3.9861	4.7939		2.6631	4.2240	2.9282	4.9259	4.4912	1.7741	1.7775	3.0935	3.8414
H12	2.8150	2.1836	2.5830	3.0766	4.2425	3.3661	2.8075	1.1019	4.7939	3.9861	2.6631		4.9259	4.4912	4.2240	2.9282	3.0935	3.8414	1.7741	1.7775
H13	2.1799	3.5172	2.5188	3.7714	1.0995	2.6921	4.0492	4.7365	1.7741	3.0935	4.2240	4.9259		1.7713	2.4117	3.6932	5.1016	3.7579	5.6429	4.9622
H14	2.2031	2.8615	2.4911	3.2064	1.0975	3.4797	2.7303	4.2846	1.7775	3.8414	2.9282	4.4912	1.7713		3.6932	4.3546	3.7579	2.1720	4.9622	4.8662
H15	2.1799	3.5172	2.5188	3.7714	2.6921	1.0995	4.7365	4.0492	3.0935	1.7741	4.9259	4.2240	2.4117	3.6932		1.7713	5.6429	4.9622	5.1016	3.7579
H16	2.2031	2.8615	2.4911	3.2064	3.4797	1.0975	4.2846	2.7303	3.8414	1.7775	4.4912	2.9282	3.6932	4.3546	1.7713		4.9622	4.8662	3.7579	2.1720
H17	3.5172	2.1799	3.7714	2.5188	4.0492	4.7365	1.0995	2.6921	4.2240	4.9259	1.7741	3.0935	5.1016	3.7579	5.6429	4.9622		1.7713	2.4117	3.6932
H18	2.8615	2.2031	3.2064	2.4911	2.7303	4.2846	1.0975	3.4797	2.9282	4.4912	1.7775	3.8414	3.7579	2.1720	4.9622	4.8662	1.7713		3.6932	4.3546
H19	3.5172	2.1799	3.7714	2.5188	4.7365	4.0492	2.6921	1.0995	4.9259	4.2240	3.0935	1.7741	5.6429	4.9622	5.1016	3.7579	2.4117	3.6932		1.7713
H20	2.8615	2.2031	3.2064	2.4911	4.2846	2.7303	3.4797	1.0975	4.4912	2.9282	3.8414	1.7775	4.9622	4.8662	3.7579	2.1720	3.6932	4.3546	1.7713

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	106.874	C1	C2	C7	112.359
C1	C2	C8	112.359	C1	C5	H9	110.754
C1	C5	H13	110.604	C1	C5	H14	112.586
C1	C6	H10	110.754	C1	C6	H15	110.604
C1	C6	H16	112.586	C2	C1	H3	106.874
C2	C1	C5	112.359	C2	C1	C6	112.359
C2	C7	H11	110.754	C2	C7	H17	110.604
C2	C7	H18	112.586	C2	C8	H12	110.754
C2	C8	H19	110.604	C2	C8	H20	112.586
H3	C1	C5	107.850	H3	C1	C6	107.850
H4	C2	C7	107.850	H4	C2	C8	107.850
C5	C1	C6	109.323	C7	C2	C8	109.323
H9	C5	H13	107.395	H9	C5	H14	107.836
H10	C6	H15	107.395	H10	C6	H16	107.836
H11	C7	H17	107.395	H11	C7	H18	107.836
H12	C8	H19	107.395	H12	C8	H20	107.836
H13	C5	H14	107.455	H15	C6	H16	107.455
H17	C7	H18	107.455	H19	C8	H20	107.455

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.006
2	C	0.006
3	H	0.056
4	H	0.056
5	C	-0.288
6	C	-0.288
7	C	-0.288
8	C	-0.288
9	H	0.081
10	H	0.081
11	H	0.081
12	H	0.081
13	H	0.086
14	H	0.090
15	H	0.086
16	H	0.090
17	H	0.086
18	H	0.090
19	H	0.086
20	H	0.090

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	-42.046	-0.447	0.000
y	-0.447	-42.636	0.000
z	0.000	0.000	-43.018

Traceless
	x	y	z
x	0.781	-0.447	0.000
y	-0.447	-0.104	0.000
z	0.000	0.000	-0.677

Polar
3z²-r²	-1.354
x²-y²	0.590
xy	-0.447
xz	0.000
yz	0.000

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

	x	y	z
x	10.093	0.304	0.000
y	0.304	12.445	0.000
z	0.000	0.000	11.891

<r²> (average value of r²) Å²

<r²>	209.615
(<r²>)^1/2	14.478

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

using model chemistry: PBEPBE/cc-pVTZ

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/cc-pVTZ

States and conformations

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