CCCBDB calculation results Page

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

Energy calculated at HF/SDD

	hartrees
Energy at 0K	-235.292439
Energy at 298.15K	-235.307966
Nuclear repulsion energy	261.913791

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/SDD

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3297	2968	0.00
2	A_g	3266	2941	0.00
3	A_g	3195	2877	0.00
4	A_g	3167	2852	0.00
5	A_g	1677	1510	0.00
6	A_g	1650	1486	0.00
7	A_g	1576	1419	0.00
8	A_g	1516	1365	0.00
9	A_g	1340	1207	0.00
10	A_g	1314	1183	0.00
11	A_g	1035	932	0.00
12	A_g	813	732	0.00
13	A_g	538	485	0.00
14	A_g	417	376	0.00
15	A_g	253	228	0.00
16	A_u	3294	2966	115.41
17	A_u	3255	2931	0.32
18	A_u	3186	2868	80.71
19	A_u	1660	1495	5.62
20	A_u	1634	1471	3.99
21	A_u	1559	1403	17.21
22	A_u	1471	1325	1.78
23	A_u	1179	1062	5.25
24	A_u	1069	962	0.19
25	A_u	1027	925	2.41
26	A_u	330	298	0.02
27	A_u	210	189	0.02
28	A_u	65	59	0.00
29	B_g	3277	2950	0.00
30	B_g	3255	2931	0.00
31	B_g	3184	2867	0.00
32	B_g	1642	1479	0.00
33	B_g	1641	1477	0.00
34	B_g	1553	1398	0.00
35	B_g	1494	1345	0.00
36	B_g	1279	1151	0.00
37	B_g	1050	945	0.00
38	B_g	1024	922	0.00
39	B_g	460	414	0.00
40	B_g	203	182	0.00
41	B_u	3283	2956	147.78
42	B_u	3269	2943	286.37
43	B_u	3190	2872	123.50
44	B_u	3182	2865	36.32
45	B_u	1659	1494	36.36
46	B_u	1653	1488	14.37
47	B_u	1571	1414	22.16
48	B_u	1448	1304	3.29
49	B_u	1295	1166	12.24
50	B_u	1108	998	8.15
51	B_u	934	841	1.83
52	B_u	443	399	0.17
53	B_u	380	342	0.16
54	B_u	230	207	0.01

Unscaled Zero Point Vibrational Energy (zpe) 44348.9 cm^-1
Scaled (by 0.9004) Zero Point Vibrational Energy (zpe) 39931.7 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 HF/SDD

A	B	C
0.13986	0.09531	0.06198

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

Geometric Data calculated at HF/SDD

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	-1.039	1.104	0.000
H4	1.039	-1.104	0.000
C5	0.680	1.360	1.257
C6	0.680	1.360	-1.257
C7	-0.680	-1.360	1.257
C8	-0.680	-1.360	-1.257
H9	1.700	0.995	1.347
H10	1.700	0.995	-1.347
H11	-1.700	-0.995	1.347
H12	-1.700	-0.995	-1.347
H13	0.721	2.443	1.197
H14	0.151	1.105	2.166
H15	0.721	2.443	-1.197
H16	0.151	1.105	-2.166
H17	-0.721	-2.443	1.197
H18	-0.151	-1.105	2.166
H19	-0.721	-2.443	-1.197
H20	-0.151	-1.105	-2.166

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		1.5542	1.0891	2.1486	1.5431	1.5431	2.5705	2.5705	2.1798	2.1798	2.8007	2.8007	2.1743	2.1961	2.1743	2.1961	3.5100	2.8735	3.5100	2.8735
C2	1.5542		2.1486	1.0891	2.5705	2.5705	1.5431	1.5431	2.8007	2.8007	2.1798	2.1798	3.5100	2.8735	3.5100	2.8735	2.1743	2.1961	2.1743	2.1961
H3	1.0891	2.1486		3.0316	2.1448	2.1448	2.7886	2.7886	3.0542	3.0542	2.5796	2.5796	2.5149	2.4716	2.5149	2.4716	3.7564	3.2184	3.7564	3.2184
H4	2.1486	1.0891	3.0316		2.7886	2.7886	2.1448	2.1448	2.5796	2.5796	3.0542	3.0542	3.7564	3.2184	3.7564	3.2184	2.5149	2.4716	2.5149	2.4716
C5	1.5431	2.5705	2.1448	2.7886		2.5134	3.0406	3.9449	1.0870	2.8201	3.3490	4.2411	1.0852	1.0826	2.6827	3.4729	4.0526	2.7553	4.7374	4.2990
C6	1.5431	2.5705	2.1448	2.7886	2.5134		3.9449	3.0406	2.8201	1.0870	4.2411	3.3490	2.6827	3.4729	1.0852	1.0826	4.7374	4.2990	4.0526	2.7553
C7	2.5705	1.5431	2.7886	2.1448	3.0406	3.9449		2.5134	3.3490	4.2411	1.0870	2.8201	4.0526	2.7553	4.7374	4.2990	1.0852	1.0826	2.6827	3.4729
C8	2.5705	1.5431	2.7886	2.1448	3.9449	3.0406	2.5134		4.2411	3.3490	2.8201	1.0870	4.7374	4.2990	4.0526	2.7553	2.6827	3.4729	1.0852	1.0826
H9	2.1798	2.8007	3.0542	2.5796	1.0870	2.8201	3.3490	4.2411		2.6942	3.9391	4.7724	1.7540	1.7556	3.0869	3.8412	4.2070	2.9164	4.9143	4.4919
H10	2.1798	2.8007	3.0542	2.5796	2.8201	1.0870	4.2411	3.3490	2.6942		4.7724	3.9391	3.0869	3.8412	1.7540	1.7556	4.9143	4.4919	4.2070	2.9164
H11	2.8007	2.1798	2.5796	3.0542	3.3490	4.2411	1.0870	2.8201	3.9391	4.7724		2.6942	4.2070	2.9164	4.9143	4.4919	1.7540	1.7556	3.0869	3.8412
H12	2.8007	2.1798	2.5796	3.0542	4.2411	3.3490	2.8201	1.0870	4.7724	3.9391	2.6942		4.9143	4.4919	4.2070	2.9164	3.0869	3.8412	1.7540	1.7556
H13	2.1743	3.5100	2.5149	3.7564	1.0852	2.6827	4.0526	4.7374	1.7540	3.0869	4.2070	4.9143		1.7473	2.3949	3.6645	5.0935	3.7793	5.6284	4.9657
H14	2.1961	2.8735	2.4716	3.2184	1.0826	3.4729	2.7553	4.2990	1.7556	3.8412	2.9164	4.4919	1.7473		3.6645	4.3325	3.7793	2.2301	4.9657	4.8728
H15	2.1743	3.5100	2.5149	3.7564	2.6827	1.0852	4.7374	4.0526	3.0869	1.7540	4.9143	4.2070	2.3949	3.6645		1.7473	5.6284	4.9657	5.0935	3.7793
H16	2.1961	2.8735	2.4716	3.2184	3.4729	1.0826	4.2990	2.7553	3.8412	1.7556	4.4919	2.9164	3.6645	4.3325	1.7473		4.9657	4.8728	3.7793	2.2301
H17	3.5100	2.1743	3.7564	2.5149	4.0526	4.7374	1.0852	2.6827	4.2070	4.9143	1.7540	3.0869	5.0935	3.7793	5.6284	4.9657		1.7473	2.3949	3.6645
H18	2.8735	2.1961	3.2184	2.4716	2.7553	4.2990	1.0826	3.4729	2.9164	4.4919	1.7556	3.8412	3.7793	2.2301	4.9657	4.8728	1.7473		3.6645	4.3325
H19	3.5100	2.1743	3.7564	2.5149	4.7374	4.0526	2.6827	1.0852	4.9143	4.2070	3.0869	1.7540	5.6284	4.9657	5.0935	3.7793	2.3949	3.6645		1.7473
H20	2.8735	2.1961	3.2184	2.4716	4.2990	2.7553	3.4729	1.0826	4.4919	2.9164	3.8412	1.7556	4.9657	4.8728	3.7793	2.2301	3.6645	4.3325	1.7473

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	107.446	C1	C2	C7	112.184
C1	C2	C8	112.184	C1	C5	H9	110.758
C1	C5	H13	110.422	C1	C5	H14	112.331
C1	C6	H10	110.758	C1	C6	H15	110.422
C1	C6	H16	112.331	C2	C1	H3	107.446
C2	C1	C5	112.184	C2	C1	C6	112.184
C2	C7	H11	110.758	C2	C7	H17	110.422
C2	C7	H18	112.331	C2	C8	H12	110.758
C2	C8	H19	110.422	C2	C8	H20	112.331
H3	C1	C5	107.891	H3	C1	C6	107.891
H4	C2	C7	107.891	H4	C2	C8	107.891
C5	C1	C6	109.055	C7	C2	C8	109.055
H9	C5	H13	107.703	H9	C5	H14	108.030
H10	C6	H15	107.703	H10	C6	H16	108.030
H11	C7	H17	107.703	H11	C7	H18	108.030
H12	C8	H19	107.703	H12	C8	H20	108.030
H13	C5	H14	107.417	H15	C6	H16	107.417
H17	C7	H18	107.417	H19	C8	H20	107.417

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/SDD Charges (e)

Number	Element	Mulliken
1	C	0.009
2	C	0.009
3	H	0.151
4	H	0.151
5	C	-0.607
6	C	-0.607
7	C	-0.607
8	C	-0.607
9	H	0.165
10	H	0.165
11	H	0.165
12	H	0.165
13	H	0.176
14	H	0.187
15	H	0.176
16	H	0.187
17	H	0.176
18	H	0.187
19	H	0.176
20	H	0.187

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	-42.115	-0.594	0.000
y	-0.594	-42.269	0.000
z	0.000	0.000	-42.971

Traceless
	x	y	z
x	0.505	-0.594	0.000
y	-0.594	0.274	0.000
z	0.000	0.000	-0.779

Polar
3z²-r²	-1.557
x²-y²	0.154
xy	-0.594
xz	0.000
yz	0.000

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

	x	y	z
x	8.414	0.605	0.000
y	0.605	9.397	0.000
z	0.000	0.000	9.296

<r²> (average value of r²) Å²

<r²>	209.928
(<r²>)^1/2	14.489

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

using model chemistry: HF/SDD

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/SDD

States and conformations

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