CCCBDB calculation results Page

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

Energy calculated at HF/LANL2DZ

	hartrees
Energy at 0K	-235.291015
Energy at 298.15K	-235.306536
Nuclear repulsion energy	261.881988

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/LANL2DZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3298	2968	0.00
2	A_g	3267	2940	0.00
3	A_g	3196	2876	0.00
4	A_g	3169	2852	0.00
5	A_g	1677	1509	0.00
6	A_g	1650	1485	0.00
7	A_g	1576	1418	0.00
8	A_g	1517	1365	0.00
9	A_g	1340	1206	0.00
10	A_g	1314	1182	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	3295	2965	117.16
17	A_u	3257	2931	0.31
18	A_u	3186	2867	82.35
19	A_u	1660	1494	5.55
20	A_u	1634	1470	3.95
21	A_u	1559	1403	16.86
22	A_u	1472	1324	1.82
23	A_u	1179	1061	5.18
24	A_u	1069	962	0.18
25	A_u	1027	924	2.35
26	A_u	330	297	0.02
27	A_u	209	189	0.02
28	A_u	65	59	0.00
29	B_g	3278	2950	0.00
30	B_g	3257	2931	0.00
31	B_g	3185	2866	0.00
32	B_g	1642	1478	0.00
33	B_g	1640	1476	0.00
34	B_g	1553	1397	0.00
35	B_g	1494	1345	0.00
36	B_g	1279	1151	0.00
37	B_g	1049	944	0.00
38	B_g	1023	921	0.00
39	B_g	460	414	0.00
40	B_g	202	182	0.00
41	B_u	3285	2956	151.47
42	B_u	3270	2943	292.33
43	B_u	3190	2871	127.05
44	B_u	3184	2865	35.43
45	B_u	1659	1493	36.08
46	B_u	1652	1487	14.21
47	B_u	1571	1414	21.89
48	B_u	1448	1303	3.33
49	B_u	1294	1165	12.11
50	B_u	1108	997	7.94
51	B_u	933	840	1.78
52	B_u	443	399	0.16
53	B_u	380	342	0.15
54	B_u	230	207	0.01

Unscaled Zero Point Vibrational Energy (zpe) 44355.8 cm^-1
Scaled (by 0.8999) Zero Point Vibrational Energy (zpe) 39915.7 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/LANL2DZ

A	B	C
0.13982	0.09529	0.06197

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

Geometric Data calculated at HF/LANL2DZ

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	1.348
H10	1.700	0.995	-1.348
H11	-1.700	-0.995	1.348
H12	-1.700	-0.995	-1.348
H13	0.721	2.443	1.198
H14	0.151	1.105	2.166
H15	0.721	2.443	-1.198
H16	0.151	1.105	-2.166
H17	-0.721	-2.443	1.198
H18	-0.151	-1.105	2.166
H19	-0.721	-2.443	-1.198
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		1.5543	1.0891	2.1488	1.5433	1.5433	2.5709	2.5709	2.1801	2.1801	2.8011	2.8011	2.1745	2.1964	2.1745	2.1964	3.5104	2.8740	3.5104	2.8740
C2	1.5543		2.1488	1.0891	2.5709	2.5709	1.5433	1.5433	2.8011	2.8011	2.1801	2.1801	3.5104	2.8740	3.5104	2.8740	2.1745	2.1964	2.1745	2.1964
H3	1.0891	2.1488		3.0316	2.1449	2.1449	2.7890	2.7890	3.0544	3.0544	2.5801	2.5801	2.5151	2.4717	2.5151	2.4717	3.7567	3.2190	3.7567	3.2190
H4	2.1488	1.0891	3.0316		2.7890	2.7890	2.1449	2.1449	2.5801	2.5801	3.0544	3.0544	3.7567	3.2190	3.7567	3.2190	2.5151	2.4717	2.5151	2.4717
C5	1.5433	2.5709	2.1449	2.7890		2.5138	3.0410	3.9455	1.0870	2.8208	3.3492	4.2418	1.0852	1.0827	2.6830	3.4734	4.0532	2.7560	4.7381	4.2997
C6	1.5433	2.5709	2.1449	2.7890	2.5138		3.9455	3.0410	2.8208	1.0870	4.2418	3.3492	2.6830	3.4734	1.0852	1.0827	4.7381	4.2997	4.0532	2.7560
C7	2.5709	1.5433	2.7890	2.1449	3.0410	3.9455		2.5138	3.3492	4.2418	1.0870	2.8208	4.0532	2.7560	4.7381	4.2997	1.0852	1.0827	2.6830	3.4734
C8	2.5709	1.5433	2.7890	2.1449	3.9455	3.0410	2.5138		4.2418	3.3492	2.8208	1.0870	4.7381	4.2997	4.0532	2.7560	2.6830	3.4734	1.0852	1.0827
H9	2.1801	2.8011	3.0544	2.5801	1.0870	2.8208	3.3492	4.2418		2.6953	3.9392	4.7730	1.7541	1.7556	3.0874	3.8420	4.2074	2.9166	4.9150	4.4928
H10	2.1801	2.8011	3.0544	2.5801	2.8208	1.0870	4.2418	3.3492	2.6953		4.7730	3.9392	3.0874	3.8420	1.7541	1.7556	4.9150	4.4928	4.2074	2.9166
H11	2.8011	2.1801	2.5801	3.0544	3.3492	4.2418	1.0870	2.8208	3.9392	4.7730		2.6953	4.2074	2.9166	4.9150	4.4928	1.7541	1.7556	3.0874	3.8420
H12	2.8011	2.1801	2.5801	3.0544	4.2418	3.3492	2.8208	1.0870	4.7730	3.9392	2.6953		4.9150	4.4928	4.2074	2.9166	3.0874	3.8420	1.7541	1.7556
H13	2.1745	3.5104	2.5151	3.7567	1.0852	2.6830	4.0532	4.7381	1.7541	3.0874	4.2074	4.9150		1.7473	2.3950	3.6648	5.0942	3.7801	5.6291	4.9665
H14	2.1964	2.8740	2.4717	3.2190	1.0827	3.4734	2.7560	4.2997	1.7556	3.8420	2.9166	4.4928	1.7473		3.6648	4.3329	3.7801	2.2311	4.9665	4.8736
H15	2.1745	3.5104	2.5151	3.7567	2.6830	1.0852	4.7381	4.0532	3.0874	1.7541	4.9150	4.2074	2.3950	3.6648		1.7473	5.6291	4.9665	5.0942	3.7801
H16	2.1964	2.8740	2.4717	3.2190	3.4734	1.0827	4.2997	2.7560	3.8420	1.7556	4.4928	2.9166	3.6648	4.3329	1.7473		4.9665	4.8736	3.7801	2.2311
H17	3.5104	2.1745	3.7567	2.5151	4.0532	4.7381	1.0852	2.6830	4.2074	4.9150	1.7541	3.0874	5.0942	3.7801	5.6291	4.9665		1.7473	2.3950	3.6648
H18	2.8740	2.1964	3.2190	2.4717	2.7560	4.2997	1.0827	3.4734	2.9166	4.4928	1.7556	3.8420	3.7801	2.2311	4.9665	4.8736	1.7473		3.6648	4.3329
H19	3.5104	2.1745	3.7567	2.5151	4.7381	4.0532	2.6830	1.0852	4.9150	4.2074	3.0874	1.7541	5.6291	4.9665	5.0942	3.7801	2.3950	3.6648		1.7473
H20	2.8740	2.1964	3.2190	2.4717	4.2997	2.7560	3.4734	1.0827	4.4928	2.9166	3.8420	1.7556	4.9665	4.8736	3.7801	2.2311	3.6648	4.3329	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	107.445	C1	C2	C7	112.189
C1	C2	C8	112.189	C1	C5	H9	110.763
C1	C5	H13	110.426	C1	C5	H14	112.336
C1	C6	H10	110.763	C1	C6	H15	110.426
C1	C6	H16	112.336	C2	C1	H3	107.445
C2	C1	C5	112.189	C2	C1	C6	112.189
C2	C7	H11	110.763	C2	C7	H17	110.426
C2	C7	H18	112.336	C2	C8	H12	110.763
C2	C8	H19	110.426	C2	C8	H20	112.336
H3	C1	C5	107.884	H3	C1	C6	107.884
H4	C2	C7	107.884	H4	C2	C8	107.884
C5	C1	C6	109.059	C7	C2	C8	109.059
H9	C5	H13	107.699	H9	C5	H14	108.023
H10	C6	H15	107.699	H10	C6	H16	108.023
H11	C7	H17	107.699	H11	C7	H18	108.023
H12	C8	H19	107.699	H12	C8	H20	108.023
H13	C5	H14	107.415	H15	C6	H16	107.415
H17	C7	H18	107.415	H19	C8	H20	107.415

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/LANL2DZ Charges (e)

Number	Element	Mulliken
1	C	0.006
2	C	0.006
3	H	0.146
4	H	0.146
5	C	-0.590
6	C	-0.590
7	C	-0.590
8	C	-0.590
9	H	0.161
10	H	0.161
11	H	0.161
12	H	0.161
13	H	0.171
14	H	0.182
15	H	0.171
16	H	0.182
17	H	0.171
18	H	0.182
19	H	0.171
20	H	0.182

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	-42.141	-0.597	0.000
y	-0.597	-42.295	0.000
z	0.000	0.000	-43.003

Traceless
	x	y	z
x	0.508	-0.597	0.000
y	-0.597	0.277	0.000
z	0.000	0.000	-0.785

Polar
3z²-r²	-1.569
x²-y²	0.154
xy	-0.597
xz	0.000
yz	0.000

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

	x	y	z
x	8.416	0.607	0.000
y	0.607	9.404	0.000
z	0.000	0.000	9.302

<r²> (average value of r²) Å²

<r²>	209.999
(<r²>)^1/2	14.491

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

using model chemistry: HF/LANL2DZ

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/LANL2DZ

States and conformations

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