CCCBDB calculation results Page

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

Energy calculated at HSEh1PBE/6-31G*

	hartrees
Energy at 0K	-236.797172
Energy at 298.15K	-236.812222
Nuclear repulsion energy	262.834151

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 HSEh1PBE/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3158	3003	0.00
2	A_g	3135	2981	0.00
3	A_g	3064	2913	0.00
4	A_g	3015	2867	0.00
5	A_g	1552	1476	0.00
6	A_g	1532	1457	0.00
7	A_g	1446	1375	0.00
8	A_g	1398	1330	0.00
9	A_g	1231	1171	0.00
10	A_g	1209	1150	0.00
11	A_g	971	924	0.00
12	A_g	773	735	0.00
13	A_g	502	477	0.00
14	A_g	390	371	0.00
15	A_g	238	226	0.00
16	A_u	3158	3003	55.41
17	A_u	3130	2977	2.11
18	A_u	3059	2909	46.05
19	A_u	1531	1456	5.80
20	A_u	1509	1435	1.02
21	A_u	1427	1357	12.15
22	A_u	1354	1288	3.08
23	A_u	1112	1057	1.32
24	A_u	985	936	0.73
25	A_u	937	891	2.77
26	A_u	307	292	0.02
27	A_u	198	188	0.03
28	A_u	60	57	0.00
29	B_g	3145	2991	0.00
30	B_g	3130	2977	0.00
31	B_g	3057	2907	0.00
32	B_g	1517	1443	0.00
33	B_g	1510	1436	0.00
34	B_g	1424	1354	0.00
35	B_g	1369	1302	0.00
36	B_g	1196	1137	0.00
37	B_g	978	930	0.00
38	B_g	929	883	0.00
39	B_g	428	407	0.00
40	B_g	198	188	0.00
41	B_u	3148	2994	79.01
42	B_u	3136	2982	130.33
43	B_u	3061	2911	60.92
44	B_u	3029	2881	37.70
45	B_u	1536	1460	19.25
46	B_u	1528	1453	17.93
47	B_u	1440	1370	15.32
48	B_u	1318	1253	6.42
49	B_u	1193	1135	8.18
50	B_u	1008	959	7.67
51	B_u	893	849	2.87
52	B_u	409	389	0.11
53	B_u	351	333	0.14
54	B_u	216	206	0.04

Unscaled Zero Point Vibrational Energy (zpe) 41761.5 cm^-1
Scaled (by 0.951) Zero Point Vibrational Energy (zpe) 39715.2 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 HSEh1PBE/6-31G*

A	B	C
0.14117	0.09663	0.06283

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

Geometric Data calculated at HSEh1PBE/6-31G*

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.232	0.736	0.000
C2	0.232	-0.736	0.000
H3	-1.335	0.728	0.000
H4	1.335	-0.728	0.000
C5	0.232	1.489	1.248
C6	0.232	1.489	-1.248
C7	-0.232	-1.489	1.248
C8	-0.232	-1.489	-1.248
H9	1.327	1.465	1.332
H10	1.327	1.465	-1.332
H11	-1.327	-1.465	1.332
H12	-1.327	-1.465	-1.332
H13	-0.071	2.541	1.200
H14	-0.184	1.070	2.169
H15	-0.071	2.541	-1.200
H16	-0.184	1.070	-2.169
H17	0.071	-2.541	1.200
H18	0.184	-1.070	2.169
H19	0.071	-2.541	-1.200
H20	0.184	-1.070	-2.169

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		1.5431	1.1024	2.1440	1.5293	1.5293	2.5505	2.5505	2.1762	2.1762	2.7955	2.7955	2.1733	2.1948	2.1733	2.1948	3.5025	2.8528	3.5025	2.8528
C2	1.5431		2.1440	1.1024	2.5505	2.5505	1.5293	1.5293	2.7955	2.7955	2.1762	2.1762	3.5025	2.8528	3.5025	2.8528	2.1733	2.1948	2.1733	2.1948
H3	1.1024	2.1440		3.0402	2.1424	2.1424	2.7721	2.7721	3.0659	3.0659	2.5655	2.5655	2.5148	2.4785	2.5148	2.4785	3.7547	3.2005	3.7547	3.2005
H4	2.1440	1.1024	3.0402		2.7721	2.7721	2.1424	2.1424	2.5655	2.5655	3.0659	3.0659	3.7547	3.2005	3.7547	3.2005	2.5148	2.4785	2.5148	2.4785
C5	1.5293	2.5505	2.1424	2.7721		2.4951	3.0134	3.9123	1.0980	2.8024	3.3406	4.2199	1.0959	1.0941	2.6809	3.4668	4.0332	2.7202	4.7173	4.2686
C6	1.5293	2.5505	2.1424	2.7721	2.4951		3.9123	3.0134	2.8024	1.0980	4.2199	3.3406	2.6809	3.4668	1.0959	1.0941	4.7173	4.2686	4.0332	2.7202
C7	2.5505	1.5293	2.7721	2.1424	3.0134	3.9123		2.4951	3.3406	4.2199	1.0980	2.8024	4.0332	2.7202	4.7173	4.2686	1.0959	1.0941	2.6809	3.4668
C8	2.5505	1.5293	2.7721	2.1424	3.9123	3.0134	2.4951		4.2199	3.3406	2.8024	1.0980	4.7173	4.2686	4.0332	2.7202	2.6809	3.4668	1.0959	1.0941
H9	2.1762	2.7955	3.0659	2.5655	1.0980	2.8024	3.3406	4.2199		2.6644	3.9524	4.7666	1.7686	1.7716	3.0854	3.8334	4.2001	2.9035	4.9023	4.4706
H10	2.1762	2.7955	3.0659	2.5655	2.8024	1.0980	4.2199	3.3406	2.6644		4.7666	3.9524	3.0854	3.8334	1.7686	1.7716	4.9023	4.4706	4.2001	2.9035
H11	2.7955	2.1762	2.5655	3.0659	3.3406	4.2199	1.0980	2.8024	3.9524	4.7666		2.6644	4.2001	2.9035	4.9023	4.4706	1.7686	1.7716	3.0854	3.8334
H12	2.7955	2.1762	2.5655	3.0659	4.2199	3.3406	2.8024	1.0980	4.7666	3.9524	2.6644		4.9023	4.4706	4.2001	2.9035	3.0854	3.8334	1.7686	1.7716
H13	2.1733	3.5025	2.5148	3.7547	1.0959	2.6809	4.0332	4.7173	1.7686	3.0854	4.2001	4.9023		1.7649	2.3991	3.6770	5.0838	3.7477	5.6215	4.9448
H14	2.1948	2.8528	2.4785	3.2005	1.0941	3.4668	2.7202	4.2686	1.7716	3.8334	2.9035	4.4706	1.7649		3.6770	4.3373	3.7477	2.1722	4.9448	4.8508
H15	2.1733	3.5025	2.5148	3.7547	2.6809	1.0959	4.7173	4.0332	3.0854	1.7686	4.9023	4.2001	2.3991	3.6770		1.7649	5.6215	4.9448	5.0838	3.7477
H16	2.1948	2.8528	2.4785	3.2005	3.4668	1.0941	4.2686	2.7202	3.8334	1.7716	4.4706	2.9035	3.6770	4.3373	1.7649		4.9448	4.8508	3.7477	2.1722
H17	3.5025	2.1733	3.7547	2.5148	4.0332	4.7173	1.0959	2.6809	4.2001	4.9023	1.7686	3.0854	5.0838	3.7477	5.6215	4.9448		1.7649	2.3991	3.6770
H18	2.8528	2.1948	3.2005	2.4785	2.7202	4.2686	1.0941	3.4668	2.9035	4.4706	1.7716	3.8334	3.7477	2.1722	4.9448	4.8508	1.7649		3.6770	4.3373
H19	3.5025	2.1733	3.7547	2.5148	4.7173	4.0332	2.6809	1.0959	4.9023	4.2001	3.0854	1.7686	5.6215	4.9448	5.0838	3.7477	2.3991	3.6770		1.7649
H20	2.8528	2.1948	3.2005	2.4785	4.2686	2.7202	3.4668	1.0941	4.4706	2.9035	3.8334	1.7716	4.9448	4.8508	3.7477	2.1722	3.6770	4.3373	1.7649

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	107.091	C1	C2	C7	112.222
C1	C2	C8	112.222	C1	C5	H9	110.774
C1	C5	H13	110.677	C1	C5	H14	112.515
C1	C6	H10	110.774	C1	C6	H15	110.677
C1	C6	H16	112.515	C2	C1	H3	107.091
C2	C1	C5	112.222	C2	C1	C6	112.222
C2	C7	H11	110.774	C2	C7	H17	110.677
C2	C7	H18	112.515	C2	C8	H12	110.774
C2	C8	H19	110.677	C2	C8	H20	112.515
H3	C1	C5	107.886	H3	C1	C6	107.886
H4	C2	C7	107.886	H4	C2	C8	107.886
C5	C1	C6	109.327	C7	C2	C8	109.327
H9	C5	H13	107.436	H9	C5	H14	107.834
H10	C6	H15	107.436	H10	C6	H16	107.834
H11	C7	H17	107.436	H11	C7	H18	107.834
H12	C8	H19	107.436	H12	C8	H20	107.834
H13	C5	H14	107.394	H15	C6	H16	107.394
H17	C7	H18	107.394	H19	C8	H20	107.394

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.109
2	C	-0.109
3	H	0.147
4	H	0.147
5	C	-0.517
6	C	-0.517
7	C	-0.517
8	C	-0.517
9	H	0.162
10	H	0.162
11	H	0.162
12	H	0.162
13	H	0.165
14	H	0.170
15	H	0.165
16	H	0.170
17	H	0.165
18	H	0.170
19	H	0.165
20	H	0.170

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	-41.022	-0.329	0.000
y	-0.329	-41.460	0.000
z	0.000	0.000	-41.786

Traceless
	x	y	z
x	0.601	-0.329	0.000
y	-0.329	-0.056	0.000
z	0.000	0.000	-0.545

Polar
3z²-r²	-1.090
x²-y²	0.437
xy	-0.329
xz	0.000
yz	0.000

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

	x	y	z
x	8.569	0.182	0.000
y	0.182	10.338	0.000
z	0.000	0.000	9.731

<r²> (average value of r²) Å²

<r²>	207.326
(<r²>)^1/2	14.399

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

using model chemistry: HSEh1PBE/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: HSEh1PBE/6-31G*

States and conformations

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