CCCBDB calculation results Page

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

Energy calculated at HF/CEP-31G*

	hartrees
Energy at 0K	-41.078168
Energy at 298.15K	-41.093637
Nuclear repulsion energy	150.929784

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 HF/CEP-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3302	2965	0.00
2	A_g	3273	2939	0.00
3	A_g	3215	2887	0.00
4	A_g	3193	2867	0.00
5	A_g	1658	1489	0.00
6	A_g	1633	1467	0.00
7	A_g	1559	1400	0.00
8	A_g	1526	1370	0.00
9	A_g	1314	1180	0.00
10	A_g	1292	1160	0.00
11	A_g	1030	925	0.00
12	A_g	812	729	0.00
13	A_g	528	474	0.00
14	A_g	418	375	0.00
15	A_g	255	229	0.00
16	A_u	3299	2963	128.90
17	A_u	3263	2930	0.00
18	A_u	3206	2879	75.39
19	A_u	1639	1471	2.36
20	A_u	1612	1448	1.26
21	A_u	1545	1387	2.50
22	A_u	1457	1309	4.47
23	A_u	1161	1043	2.30
24	A_u	1046	939	0.17
25	A_u	999	898	1.12
26	A_u	333	299	0.00
27	A_u	213	191	0.00
28	A_u	61	54	0.00
29	B_g	3280	2946	0.00
30	B_g	3263	2930	0.00
31	B_g	3204	2877	0.00
32	B_g	1620	1455	0.00
33	B_g	1619	1454	0.00
34	B_g	1548	1390	0.00
35	B_g	1470	1320	0.00
36	B_g	1263	1135	0.00
37	B_g	1031	926	0.00
38	B_g	994	893	0.00
39	B_g	450	404	0.00
40	B_g	214	192	0.00
41	B_u	3286	2951	176.85
42	B_u	3276	2942	329.73
43	B_u	3209	2882	122.06
44	B_u	3204	2877	42.37
45	B_u	1640	1472	20.64
46	B_u	1630	1464	7.68
47	B_u	1553	1395	6.77
48	B_u	1417	1272	6.91
49	B_u	1274	1144	7.47
50	B_u	1080	970	2.98
51	B_u	933	838	0.58
52	B_u	436	392	0.02
53	B_u	372	334	0.03
54	B_u	235	211	0.03

Unscaled Zero Point Vibrational Energy (zpe) 44171.6 cm^-1
Scaled (by 0.898) Zero Point Vibrational Energy (zpe) 39666.1 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 HF/CEP-31G*

A	B	C
0.13979	0.09487	0.06185

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

Geometric Data calculated at HF/CEP-31G*

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.777	0.000
C2	0.000	-0.777	0.000
H3	-1.042	1.110	0.000
H4	1.042	-1.110	0.000
C5	0.687	1.360	1.255
C6	0.687	1.360	-1.255
C7	-0.687	-1.360	1.255
C8	-0.687	-1.360	-1.255
H9	1.713	0.992	1.344
H10	1.713	0.992	-1.344
H11	-1.713	-0.992	1.344
H12	-1.713	-0.992	-1.344
H13	0.731	2.449	1.195
H14	0.159	1.107	2.174
H15	0.731	2.449	-1.195
H16	0.159	1.107	-2.174
H17	-0.731	-2.449	1.195
H18	-0.159	-1.107	2.174
H19	-0.731	-2.449	-1.195
H20	-0.159	-1.107	-2.174

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		1.5536	1.0945	2.1560	1.5449	1.5449	2.5714	2.5714	2.1877	2.1877	2.8048	2.8048	2.1814	2.2047	2.1814	2.2047	3.5167	2.8808	3.5167	2.8808
C2	1.5536		2.1560	1.0945	2.5714	2.5714	1.5449	1.5449	2.8048	2.8048	2.1877	2.1877	3.5167	2.8808	3.5167	2.8808	2.1814	2.2047	2.1814	2.2047
H3	1.0945	2.1560		3.0461	2.1511	2.1511	2.7936	2.7936	3.0677	3.0677	2.5836	2.5836	2.5227	2.4837	2.5227	2.4837	3.7676	3.2285	3.7676	3.2285
H4	2.1560	1.0945	3.0461		2.7936	2.7936	2.1511	2.1511	2.5836	2.5836	3.0677	3.0677	3.7676	3.2285	3.7676	3.2285	2.5227	2.4837	2.5227	2.4837
C5	1.5449	2.5714	2.1511	2.7936		2.5104	3.0466	3.9477	1.0936	2.8187	3.3605	4.2476	1.0917	1.0896	2.6818	3.4789	4.0644	2.7644	4.7454	4.3078
C6	1.5449	2.5714	2.1511	2.7936	2.5104		3.9477	3.0466	2.8187	1.0936	4.2476	3.3605	2.6818	3.4789	1.0917	1.0896	4.7454	4.3078	4.0644	2.7644
C7	2.5714	1.5449	2.7936	2.1511	3.0466	3.9477		2.5104	3.3605	4.2476	1.0936	2.8187	4.0644	2.7644	4.7454	4.3078	1.0917	1.0896	2.6818	3.4789
C8	2.5714	1.5449	2.7936	2.1511	3.9477	3.0466	2.5104		4.2476	3.3605	2.8187	1.0936	4.7454	4.3078	4.0644	2.7644	2.6818	3.4789	1.0917	1.0896
H9	2.1877	2.8048	3.0677	2.5836	1.0936	2.8187	3.3605	4.2476		2.6885	3.9578	4.7846	1.7635	1.7654	3.0880	3.8479	4.2225	2.9313	4.9250	4.5036
H10	2.1877	2.8048	3.0677	2.5836	2.8187	1.0936	4.2476	3.3605	2.6885		4.7846	3.9578	3.0880	3.8479	1.7635	1.7654	4.9250	4.5036	4.2225	2.9313
H11	2.8048	2.1877	2.5836	3.0677	3.3605	4.2476	1.0936	2.8187	3.9578	4.7846		2.6885	4.2225	2.9313	4.9250	4.5036	1.7635	1.7654	3.0880	3.8479
H12	2.8048	2.1877	2.5836	3.0677	4.2476	3.3605	2.8187	1.0936	4.7846	3.9578	2.6885		4.9250	4.5036	4.2225	2.9313	3.0880	3.8479	1.7635	1.7654
H13	2.1814	3.5167	2.5227	3.7676	1.0917	2.6818	4.0644	4.7454	1.7635	3.0880	4.2225	4.9250		1.7572	2.3901	3.6715	5.1113	3.7936	5.6425	4.9784
H14	2.2047	2.8808	2.4837	3.2285	1.0896	3.4789	2.7644	4.3078	1.7654	3.8479	2.9313	4.5036	1.7572		3.6715	4.3481	3.7936	2.2359	4.9784	4.8893
H15	2.1814	3.5167	2.5227	3.7676	2.6818	1.0917	4.7454	4.0644	3.0880	1.7635	4.9250	4.2225	2.3901	3.6715		1.7572	5.6425	4.9784	5.1113	3.7936
H16	2.2047	2.8808	2.4837	3.2285	3.4789	1.0896	4.3078	2.7644	3.8479	1.7654	4.5036	2.9313	3.6715	4.3481	1.7572		4.9784	4.8893	3.7936	2.2359
H17	3.5167	2.1814	3.7676	2.5227	4.0644	4.7454	1.0917	2.6818	4.2225	4.9250	1.7635	3.0880	5.1113	3.7936	5.6425	4.9784		1.7572	2.3901	3.6715
H18	2.8808	2.2047	3.2285	2.4837	2.7644	4.3078	1.0896	3.4789	2.9313	4.5036	1.7654	3.8479	3.7936	2.2359	4.9784	4.8893	1.7572		3.6715	4.3481
H19	3.5167	2.1814	3.7676	2.5227	4.7454	4.0644	2.6818	1.0917	4.9250	4.2225	3.0880	1.7635	5.6425	4.9784	5.1113	3.7936	2.3901	3.6715		1.7572
H20	2.8808	2.2047	3.2285	2.4837	4.3078	2.7644	3.4789	1.0896	4.5036	2.9313	3.8479	1.7654	4.9784	4.8893	3.7936	2.2359	3.6715	4.3481	1.7572

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	107.751	C1	C2	C7	112.171
C1	C2	C8	112.171	C1	C5	H9	110.858
C1	C5	H13	110.469	C1	C5	H14	112.463
C1	C6	H10	110.858	C1	C6	H15	110.469
C1	C6	H16	112.463	C2	C1	H3	107.751
C2	C1	C5	112.171	C2	C1	C6	112.171
C2	C7	H11	110.858	C2	C7	H17	110.469
C2	C7	H18	112.463	C2	C8	H12	110.858
C2	C8	H19	110.469	C2	C8	H20	112.463
H3	C1	C5	107.952	H3	C1	C6	107.952
H4	C2	C7	107.952	H4	C2	C8	107.952
C5	C1	C6	108.672	C7	C2	C8	108.672
H9	C5	H13	107.600	H9	C5	H14	107.921
H10	C6	H15	107.600	H10	C6	H16	107.921
H11	C7	H17	107.600	H11	C7	H18	107.921
H12	C8	H19	107.600	H12	C8	H20	107.921
H13	C5	H14	107.331	H15	C6	H16	107.331
H17	C7	H18	107.331	H19	C8	H20	107.331

Electronic energy levels

Electronic state

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

Number	Element	Mulliken
1	C	-0.010
2	C	-0.010
3	H	0.082
4	H	0.082
5	C	-0.376
6	C	-0.376
7	C	-0.376
8	C	-0.376
9	H	0.089
10	H	0.089
11	H	0.089
12	H	0.089
13	H	0.128
14	H	0.123
15	H	0.128
16	H	0.123
17	H	0.128
18	H	0.123
19	H	0.128
20	H	0.123

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	-41.583	-0.784	0.000
y	-0.784	-41.885	0.000
z	0.000	0.000	-42.810

Traceless
	x	y	z
x	0.764	-0.784	0.000
y	-0.784	0.311	0.000
z	0.000	0.000	-1.075

Polar
3z²-r²	-2.150
x²-y²	0.302
xy	-0.784
xz	0.000
yz	0.000

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

	x	y	z
x	8.391	0.735	0.000
y	0.735	9.416	0.000
z	0.000	0.000	9.498

<r²> (average value of r²) Å²

<r²>	176.729
(<r²>)^1/2	13.294

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

using model chemistry: HF/CEP-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: HF/CEP-31G*

States and conformations

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