CCCBDB calculation results Page

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

Energy calculated at HF/aug-cc-pVTZ

	hartrees
Energy at 0K	-235.447634
Energy at 298.15K	-235.463204
Nuclear repulsion energy	263.199780

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/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3242	2951	0.00
2	A_g	3207	2920	0.00
3	A_g	3154	2872	0.00
4	A_g	3110	2831	0.00
5	A_g	1646	1499	0.00
6	A_g	1622	1476	0.00
7	A_g	1547	1408	0.00
8	A_g	1509	1374	0.00
9	A_g	1313	1195	0.00
10	A_g	1291	1175	0.00
11	A_g	1018	927	0.00
12	A_g	805	733	0.00
13	A_g	533	485	0.00
14	A_g	418	380	0.00
15	A_g	259	236	0.00
16	A_u	3241	2950	94.01
17	A_u	3196	2910	1.04
18	A_u	3146	2864	42.98
19	A_u	1626	1481	3.02
20	A_u	1601	1458	1.57
21	A_u	1529	1392	6.63
22	A_u	1458	1327	3.28
23	A_u	1151	1048	3.46
24	A_u	1045	952	0.08
25	A_u	1002	912	0.95
26	A_u	332	302	0.03
27	A_u	213	194	0.00
28	A_u	63	58	0.00
29	B_g	3221	2932	0.00
30	B_g	3196	2910	0.00
31	B_g	3146	2864	0.00
32	B_g	1609	1465	0.00
33	B_g	1606	1462	0.00
34	B_g	1527	1391	0.00
35	B_g	1475	1343	0.00
36	B_g	1262	1149	0.00
37	B_g	1027	935	0.00
38	B_g	998	909	0.00
39	B_g	455	414	0.00
40	B_g	211	192	0.00
41	B_u	3226	2937	101.52
42	B_u	3210	2922	218.96
43	B_u	3153	2871	105.35
44	B_u	3123	2843	27.65
45	B_u	1628	1482	20.52
46	B_u	1620	1475	9.44
47	B_u	1542	1404	10.38
48	B_u	1421	1293	6.02
49	B_u	1275	1161	7.58
50	B_u	1081	985	2.78
51	B_u	925	842	0.68
52	B_u	442	402	0.01
53	B_u	377	343	0.11
54	B_u	238	216	0.04

Unscaled Zero Point Vibrational Energy (zpe) 43634.0 cm^-1
Scaled (by 0.9104) Zero Point Vibrational Energy (zpe) 39724.4 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/aug-cc-pVTZ

A	B	C
0.14160	0.09623	0.06265

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

Geometric Data calculated at HF/aug-cc-pVTZ

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.231	0.736	0.000
C2	0.231	-0.736	0.000
H3	-1.320	0.735	0.000
H4	1.320	-0.735	0.000
C5	0.231	1.495	1.248
C6	0.231	1.495	-1.248
C7	-0.231	-1.495	1.248
C8	-0.231	-1.495	-1.248
H9	1.313	1.464	1.342
H10	1.313	1.464	-1.342
H11	-1.313	-1.464	1.342
H12	-1.313	-1.464	-1.342
H13	-0.063	2.536	1.189
H14	-0.192	1.091	2.157
H15	-0.063	2.536	-1.189
H16	-0.192	1.091	-2.157
H17	0.063	-2.536	1.189
H18	0.192	-1.091	2.157
H19	0.063	-2.536	-1.189
H20	0.192	-1.091	-2.157

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		1.5439	1.0890	2.1382	1.5317	1.5317	2.5563	2.5563	2.1716	2.1716	2.7954	2.7954	2.1636	2.1868	2.1636	2.1868	3.4943	2.8592	3.4943	2.8592
C2	1.5439		2.1382	1.0890	2.5563	2.5563	1.5317	1.5317	2.7954	2.7954	2.1716	2.1716	3.4943	2.8592	3.4943	2.8592	2.1636	2.1868	2.1636	2.1868
H3	1.0890	2.1382		3.0220	2.1314	2.1314	2.7771	2.7771	3.0445	3.0445	2.5760	2.5760	2.4982	2.4605	2.4982	2.4605	3.7449	3.2058	3.7449	3.2058
H4	2.1382	1.0890	3.0220		2.7771	2.7771	2.1314	2.1314	2.5760	2.5760	3.0445	3.0445	3.7449	3.2058	3.7449	3.2058	2.4982	2.4605	2.4982	2.4605
C5	1.5317	2.5563	2.1314	2.7771		2.4959	3.0246	3.9215	1.0863	2.8067	3.3391	4.2246	1.0839	1.0814	2.6664	3.4553	4.0346	2.7414	4.7131	4.2761
C6	1.5317	2.5563	2.1314	2.7771	2.4959		3.9215	3.0246	2.8067	1.0863	4.2246	3.3391	2.6664	3.4553	1.0839	1.0814	4.7131	4.2761	4.0346	2.7414
C7	2.5563	1.5317	2.7771	2.1314	3.0246	3.9215		2.4959	3.3391	4.2246	1.0863	2.8067	4.0346	2.7414	4.7131	4.2761	1.0839	1.0814	2.6664	3.4553
C8	2.5563	1.5317	2.7771	2.1314	3.9215	3.0246	2.4959		4.2246	3.3391	2.8067	1.0863	4.7131	4.2761	4.0346	2.7414	2.6664	3.4553	1.0839	1.0814
H9	2.1716	2.7954	3.0445	2.5760	1.0863	2.8067	3.3391	4.2246		2.6834	3.9340	4.7620	1.7507	1.7526	3.0734	3.8276	4.1942	2.9074	4.8962	4.4757
H10	2.1716	2.7954	3.0445	2.5760	2.8067	1.0863	4.2246	3.3391	2.6834		4.7620	3.9340	3.0734	3.8276	1.7507	1.7526	4.8962	4.4757	4.1942	2.9074
H11	2.7954	2.1716	2.5760	3.0445	3.3391	4.2246	1.0863	2.8067	3.9340	4.7620		2.6834	4.1942	2.9074	4.8962	4.4757	1.7507	1.7526	3.0734	3.8276
H12	2.7954	2.1716	2.5760	3.0445	4.2246	3.3391	2.8067	1.0863	4.7620	3.9340	2.6834		4.8962	4.4757	4.1942	2.9074	3.0734	3.8276	1.7507	1.7526
H13	2.1636	3.4943	2.4982	3.7449	1.0839	2.6664	4.0346	4.7131	1.7507	3.0734	4.1942	4.8962		1.7443	2.3779	3.6473	5.0739	3.7632	5.6034	4.9419
H14	2.1868	2.8592	2.4605	3.2058	1.0814	3.4553	2.7414	4.2761	1.7526	3.8276	2.9074	4.4757	1.7443		3.6473	4.3149	3.7632	2.2163	4.9419	4.8508
H15	2.1636	3.4943	2.4982	3.7449	2.6664	1.0839	4.7131	4.0346	3.0734	1.7507	4.8962	4.1942	2.3779	3.6473		1.7443	5.6034	4.9419	5.0739	3.7632
H16	2.1868	2.8592	2.4605	3.2058	3.4553	1.0814	4.2761	2.7414	3.8276	1.7526	4.4757	2.9074	3.6473	4.3149	1.7443		4.9419	4.8508	3.7632	2.2163
H17	3.4943	2.1636	3.7449	2.4982	4.0346	4.7131	1.0839	2.6664	4.1942	4.8962	1.7507	3.0734	5.0739	3.7632	5.6034	4.9419		1.7443	2.3779	3.6473
H18	2.8592	2.1868	3.2058	2.4605	2.7414	4.2761	1.0814	3.4553	2.9074	4.4757	1.7526	3.8276	3.7632	2.2163	4.9419	4.8508	1.7443		3.6473	4.3149
H19	3.4943	2.1636	3.7449	2.4982	4.7131	4.0346	2.6664	1.0839	4.8962	4.1942	3.0734	1.7507	5.6034	4.9419	5.0739	3.7632	2.3779	3.6473		1.7443
H20	2.8592	2.1868	3.2058	2.4605	4.2761	2.7414	3.4553	1.0814	4.4757	2.9074	3.8276	1.7526	4.9419	4.8508	3.7632	2.2163	3.6473	4.3149	1.7443

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	107.344	C1	C2	C7	112.434
C1	C2	C8	112.434	C1	C5	H9	110.941
C1	C5	H13	110.444	C1	C5	H14	112.477
C1	C6	H10	110.941	C1	C6	H15	110.444
C1	C6	H16	112.477	C2	C1	H3	107.344
C2	C1	C5	112.434	C2	C1	C6	112.434
C2	C7	H11	110.941	C2	C7	H17	110.444
C2	C7	H18	112.477	C2	C8	H12	110.941
C2	C8	H19	110.444	C2	C8	H20	112.477
H3	C1	C5	107.633	H3	C1	C6	107.633
H4	C2	C7	107.633	H4	C2	C8	107.633
C5	C1	C6	109.124	C7	C2	C8	109.124
H9	C5	H13	107.547	H9	C5	H14	107.902
H10	C6	H15	107.547	H10	C6	H16	107.902
H11	C7	H17	107.547	H11	C7	H18	107.902
H12	C8	H19	107.547	H12	C8	H20	107.902
H13	C5	H14	107.326	H15	C6	H16	107.326
H17	C7	H18	107.326	H19	C8	H20	107.326

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.471
2	C	0.471
3	H	0.338
4	H	0.338
5	C	-1.165
6	C	-1.165
7	C	-1.165
8	C	-1.165
9	H	0.245
10	H	0.245
11	H	0.245
12	H	0.245
13	H	0.236
14	H	0.280
15	H	0.236
16	H	0.280
17	H	0.236
18	H	0.280
19	H	0.236
20	H	0.280

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	-41.708	-0.494	0.000
y	-0.494	-42.623	0.000
z	0.000	0.000	-42.922

Traceless
	x	y	z
x	1.064	-0.494	0.000
y	-0.494	-0.307	0.000
z	0.000	0.000	-0.757

Polar
3z²-r²	-1.514
x²-y²	0.915
xy	-0.494
xz	0.000
yz	0.000

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

	x	y	z
x	9.429	0.284	0.000
y	0.284	11.376	0.000
z	0.000	0.000	10.978

<r²> (average value of r²) Å²

<r²>	208.084
(<r²>)^1/2	14.425

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

using model chemistry: HF/aug-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: HF/aug-cc-pVTZ

States and conformations

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