CCCBDB calculation results Page

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

Energy calculated at HF/6-31G(2df,p)

	hartrees
Energy at 0K	-235.395034
Energy at 298.15K	-235.410568
Nuclear repulsion energy	262.744223

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/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3258	2950	0.00
2	A_g	3225	2921	0.00
3	A_g	3167	2867	0.00
4	A_g	3126	2830	0.00
5	A_g	1648	1492	0.00
6	A_g	1624	1470	0.00
7	A_g	1548	1402	0.00
8	A_g	1512	1369	0.00
9	A_g	1312	1188	0.00
10	A_g	1290	1168	0.00
11	A_g	1019	923	0.00
12	A_g	805	729	0.00
13	A_g	531	481	0.00
14	A_g	420	380	0.00
15	A_g	259	234	0.00
16	A_u	3256	2948	84.48
17	A_u	3215	2911	0.47
18	A_u	3158	2860	43.78
19	A_u	1628	1474	3.03
20	A_u	1603	1451	0.68
21	A_u	1530	1386	4.98
22	A_u	1458	1320	4.32
23	A_u	1153	1044	2.79
24	A_u	1044	946	0.13
25	A_u	999	905	0.99
26	A_u	334	303	0.01
27	A_u	213	193	0.01
28	A_u	62	57	0.00
29	B_g	3238	2932	0.00
30	B_g	3215	2911	0.00
31	B_g	3157	2859	0.00
32	B_g	1610	1458	0.00
33	B_g	1607	1455	0.00
34	B_g	1529	1385	0.00
35	B_g	1474	1335	0.00
36	B_g	1262	1143	0.00
37	B_g	1027	930	0.00
38	B_g	995	901	0.00
39	B_g	454	411	0.00
40	B_g	212	192	0.00
41	B_u	3243	2936	102.05
42	B_u	3228	2923	198.04
43	B_u	3164	2865	85.21
44	B_u	3139	2842	31.07
45	B_u	1629	1475	15.81
46	B_u	1621	1468	7.70
47	B_u	1543	1398	8.04
48	B_u	1419	1285	7.49
49	B_u	1274	1154	7.63
50	B_u	1078	977	2.85
51	B_u	926	838	0.78
52	B_u	441	399	0.02
53	B_u	375	340	0.11
54	B_u	237	215	0.03

Unscaled Zero Point Vibrational Energy (zpe) 43746.2 cm^-1
Scaled (by 0.9055) Zero Point Vibrational Energy (zpe) 39612.2 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 HF/6-31G(2df,p)

A	B	C
0.14107	0.09594	0.06245

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

Geometric Data calculated at HF/6-31G(2df,p)

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.773	0.000
C2	0.000	-0.773	0.000
H3	-1.041	1.099	0.000
H4	1.041	-1.099	0.000
C5	0.670	1.358	1.250
C6	0.670	1.358	-1.250
C7	-0.670	-1.358	1.250
C8	-0.670	-1.358	-1.250
H9	1.694	1.002	1.345
H10	1.694	1.002	-1.345
H11	-1.694	-1.002	1.345
H12	-1.694	-1.002	-1.345
H13	0.704	2.442	1.191
H14	0.142	1.101	2.161
H15	0.704	2.442	-1.191
H16	0.142	1.101	-2.161
H17	-0.704	-2.442	1.191
H18	-0.142	-1.101	2.161
H19	-0.704	-2.442	-1.191
H20	-0.142	-1.101	-2.161

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		1.5467	1.0909	2.1423	1.5344	1.5344	2.5605	2.5605	2.1753	2.1753	2.7987	2.7987	2.1676	2.1904	2.1676	2.1904	3.5005	2.8644	3.5005	2.8644
C2	1.5467		2.1423	1.0909	2.5605	2.5605	1.5344	1.5344	2.7987	2.7987	2.1753	2.1753	3.5005	2.8644	3.5005	2.8644	2.1676	2.1904	2.1676	2.1904
H3	1.0909	2.1423		3.0276	2.1353	2.1353	2.7817	2.7817	3.0498	3.0498	2.5789	2.5789	2.5036	2.4638	2.5036	2.4638	3.7510	3.2123	3.7510	3.2123
H4	2.1423	1.0909	3.0276		2.7817	2.7817	2.1353	2.1353	2.5789	2.5789	3.0498	3.0498	3.7510	3.2123	3.7510	3.2123	2.5036	2.4638	2.5036	2.4638
C5	1.5344	2.5605	2.1353	2.7817		2.5005	3.0291	3.9279	1.0882	2.8126	3.3425	4.2307	1.0861	1.0837	2.6710	3.4615	4.0417	2.7457	4.7212	4.2833
C6	1.5344	2.5605	2.1353	2.7817	2.5005		3.9279	3.0291	2.8126	1.0882	4.2307	3.3425	2.6710	3.4615	1.0861	1.0837	4.7212	4.2833	4.0417	2.7457
C7	2.5605	1.5344	2.7817	2.1353	3.0291	3.9279		2.5005	3.3425	4.2307	1.0882	2.8126	4.0417	2.7457	4.7212	4.2833	1.0861	1.0837	2.6710	3.4615
C8	2.5605	1.5344	2.7817	2.1353	3.9279	3.0291	2.5005		4.2307	3.3425	2.8126	1.0882	4.7212	4.2833	4.0417	2.7457	2.6710	3.4615	1.0861	1.0837
H9	2.1753	2.7987	3.0498	2.5789	1.0882	2.8126	3.3425	4.2307		2.6900	3.9371	4.7684	1.7542	1.7563	3.0795	3.8355	4.2001	2.9093	4.9037	4.4823
H10	2.1753	2.7987	3.0498	2.5789	2.8126	1.0882	4.2307	3.3425	2.6900		4.7684	3.9371	3.0795	3.8355	1.7542	1.7563	4.9037	4.4823	4.2001	2.9093
H11	2.7987	2.1753	2.5789	3.0498	3.3425	4.2307	1.0882	2.8126	3.9371	4.7684		2.6900	4.2001	2.9093	4.9037	4.4823	1.7542	1.7563	3.0795	3.8355
H12	2.7987	2.1753	2.5789	3.0498	4.2307	3.3425	2.8126	1.0882	4.7684	3.9371	2.6900		4.9037	4.4823	4.2001	2.9093	3.0795	3.8355	1.7542	1.7563
H13	2.1676	3.5005	2.5036	3.7510	1.0861	2.6710	4.0417	4.7212	1.7542	3.0795	4.2001	4.9037		1.7479	2.3814	3.6534	5.0833	3.7702	5.6134	4.9504
H14	2.1904	2.8644	2.4638	3.2123	1.0837	3.4615	2.7457	4.2833	1.7563	3.8355	2.9093	4.4823	1.7479		3.6534	4.3221	3.7702	2.2210	4.9504	4.8593
H15	2.1676	3.5005	2.5036	3.7510	2.6710	1.0861	4.7212	4.0417	3.0795	1.7542	4.9037	4.2001	2.3814	3.6534		1.7479	5.6134	4.9504	5.0833	3.7702
H16	2.1904	2.8644	2.4638	3.2123	3.4615	1.0837	4.2833	2.7457	3.8355	1.7563	4.4823	2.9093	3.6534	4.3221	1.7479		4.9504	4.8593	3.7702	2.2210
H17	3.5005	2.1676	3.7510	2.5036	4.0417	4.7212	1.0861	2.6710	4.2001	4.9037	1.7542	3.0795	5.0833	3.7702	5.6134	4.9504		1.7479	2.3814	3.6534
H18	2.8644	2.1904	3.2123	2.4638	2.7457	4.2833	1.0837	3.4615	2.9093	4.4823	1.7563	3.8355	3.7702	2.2210	4.9504	4.8593	1.7479		3.6534	4.3221
H19	3.5005	2.1676	3.7510	2.5036	4.7212	4.0417	2.6710	1.0861	4.9037	4.2001	3.0795	1.7542	5.6134	4.9504	5.0833	3.7702	2.3814	3.6534		1.7479
H20	2.8644	2.1904	3.2123	2.4638	4.2833	2.7457	3.4615	1.0837	4.4823	2.9093	3.8355	1.7563	4.9504	4.8593	3.7702	2.2210	3.6534	4.3221	1.7479

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	107.359	C1	C2	C7	112.405
C1	C2	C8	112.405	C1	C5	H9	110.937
C1	C5	H13	110.445	C1	C5	H14	112.436
C1	C6	H10	110.937	C1	C6	H15	110.445
C1	C6	H16	112.436	C2	C1	H3	107.359
C2	C1	C5	112.405	C2	C1	C6	112.405
C2	C7	H11	110.937	C2	C7	H17	110.445
C2	C7	H18	112.436	C2	C8	H12	110.937
C2	C8	H19	110.445	C2	C8	H20	112.436
H3	C1	C5	107.648	H3	C1	C6	107.648
H4	C2	C7	107.648	H4	C2	C8	107.648
C5	C1	C6	109.140	C7	C2	C8	109.140
H9	C5	H13	107.567	H9	C5	H14	107.929
H10	C6	H15	107.567	H10	C6	H16	107.929
H11	C7	H17	107.567	H11	C7	H18	107.929
H12	C8	H19	107.567	H12	C8	H20	107.929
H13	C5	H14	107.327	H15	C6	H16	107.327
H17	C7	H18	107.327	H19	C8	H20	107.327

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.055
2	C	-0.055
3	H	0.104
4	H	0.104
5	C	-0.417
6	C	-0.417
7	C	-0.417
8	C	-0.417
9	H	0.127
10	H	0.127
11	H	0.127
12	H	0.127
13	H	0.130
14	H	0.135
15	H	0.130
16	H	0.135
17	H	0.130
18	H	0.135
19	H	0.130
20	H	0.135

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	-41.657	-0.577	0.000
y	-0.577	-41.848	0.000
z	0.000	0.000	-42.490

Traceless
	x	y	z
x	0.512	-0.577	0.000
y	-0.577	0.226	0.000
z	0.000	0.000	-0.738

Polar
3z²-r²	-1.476
x²-y²	0.191
xy	-0.577
xz	0.000
yz	0.000

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

	x	y	z
x	8.723	0.639	0.000
y	0.639	9.901	0.000
z	0.000	0.000	9.668

<r²> (average value of r²) Å²

<r²>	208.423
(<r²>)^1/2	14.437

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

using model chemistry: HF/6-31G(2df,p)

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/6-31G(2df,p)

States and conformations

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