CCCBDB calculation results Page

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

Energy calculated at HF/6-311G*

	hartrees
Energy at 0K	-235.403887
Energy at 298.15K	-235.419457
Nuclear repulsion energy	262.832353

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/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3263	2951	0.00
2	A_g	3230	2921	0.00
3	A_g	3178	2874	0.00
4	A_g	3137	2838	0.00
5	A_g	1666	1507	0.00
6	A_g	1638	1482	0.00
7	A_g	1562	1412	0.00
8	A_g	1521	1375	0.00
9	A_g	1317	1191	0.00
10	A_g	1296	1172	0.00
11	A_g	1023	926	0.00
12	A_g	809	731	0.00
13	A_g	535	484	0.00
14	A_g	422	382	0.00
15	A_g	259	234	0.00
16	A_u	3262	2950	107.72
17	A_u	3218	2911	0.68
18	A_u	3168	2865	49.65
19	A_u	1645	1488	3.39
20	A_u	1618	1463	1.59
21	A_u	1544	1396	6.74
22	A_u	1464	1324	3.19
23	A_u	1160	1049	2.94
24	A_u	1050	950	0.11
25	A_u	1007	910	1.08
26	A_u	337	304	0.02
27	A_u	215	194	0.00
28	A_u	63	57	0.00
29	B_g	3241	2932	0.00
30	B_g	3218	2911	0.00
31	B_g	3168	2865	0.00
32	B_g	1625	1470	0.00
33	B_g	1625	1469	0.00
34	B_g	1543	1396	0.00
35	B_g	1481	1340	0.00
36	B_g	1268	1147	0.00
37	B_g	1033	934	0.00
38	B_g	1003	907	0.00
39	B_g	455	412	0.00
40	B_g	216	195	0.00
41	B_u	3247	2936	131.18
42	B_u	3233	2924	264.54
43	B_u	3175	2872	113.57
44	B_u	3150	2849	28.89
45	B_u	1647	1490	24.07
46	B_u	1637	1481	8.99
47	B_u	1557	1408	10.87
48	B_u	1427	1291	5.66
49	B_u	1280	1158	7.26
50	B_u	1087	983	2.79
51	B_u	929	840	0.73
52	B_u	444	401	0.00
53	B_u	378	342	0.09
54	B_u	240	217	0.05

Unscaled Zero Point Vibrational Energy (zpe) 43954.6 cm^-1
Scaled (by 0.9044) Zero Point Vibrational Energy (zpe) 39752.5 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/6-311G*

A	B	C
0.14110	0.09604	0.06249

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

Geometric Data calculated at HF/6-311G*

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	-1.040	1.100	0.000
H4	1.040	-1.100	0.000
C5	0.671	1.357	1.250
C6	0.671	1.357	-1.250
C7	-0.671	-1.357	1.250
C8	-0.671	-1.357	-1.250
H9	1.694	1.001	1.348
H10	1.694	1.001	-1.348
H11	-1.694	-1.001	1.348
H12	-1.694	-1.001	-1.348
H13	0.707	2.440	1.194
H14	0.144	1.103	2.161
H15	0.707	2.440	-1.194
H16	0.144	1.103	-2.161
H17	-0.707	-2.440	1.194
H18	-0.144	-1.103	2.161
H19	-0.707	-2.440	-1.194
H20	-0.144	-1.103	-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		1.5464	1.0905	2.1427	1.5336	1.5336	2.5590	2.5590	2.1764	2.1764	2.7988	2.7988	2.1688	2.1910	2.1688	2.1910	3.5000	2.8657	3.5000	2.8657
C2	1.5464		2.1427	1.0905	2.5590	2.5590	1.5336	1.5336	2.7988	2.7988	2.1764	2.1764	3.5000	2.8657	3.5000	2.8657	2.1688	2.1910	2.1688	2.1910
H3	1.0905	2.1427		3.0281	2.1342	2.1342	2.7811	2.7811	3.0497	3.0497	2.5804	2.5804	2.5050	2.4645	2.5050	2.4645	3.7507	3.2137	3.7507	3.2137
H4	2.1427	1.0905	3.0281		2.7811	2.7811	2.1342	2.1342	2.5804	2.5804	3.0497	3.0497	3.7507	3.2137	3.7507	3.2137	2.5050	2.4645	2.5050	2.4645
C5	1.5336	2.5590	2.1342	2.7811		2.4994	3.0270	3.9255	1.0875	2.8141	3.3407	4.2304	1.0853	1.0828	2.6729	3.4606	4.0396	2.7469	4.7207	4.2836
C6	1.5336	2.5590	2.1342	2.7811	2.4994		3.9255	3.0270	2.8141	1.0875	4.2304	3.3407	2.6729	3.4606	1.0853	1.0828	4.7207	4.2836	4.0396	2.7469
C7	2.5590	1.5336	2.7811	2.1342	3.0270	3.9255		2.4994	3.3407	4.2304	1.0875	2.8141	4.0396	2.7469	4.7207	4.2836	1.0853	1.0828	2.6729	3.4606
C8	2.5590	1.5336	2.7811	2.1342	3.9255	3.0270	2.4994		4.2304	3.3407	2.8141	1.0875	4.7207	4.2836	4.0396	2.7469	2.6729	3.4606	1.0853	1.0828
H9	2.1764	2.7988	3.0497	2.5804	1.0875	2.8141	3.3407	4.2304		2.6952	3.9350	4.7695	1.7511	1.7531	3.0823	3.8371	4.1990	2.9099	4.9057	4.4853
H10	2.1764	2.7988	3.0497	2.5804	2.8141	1.0875	4.2304	3.3407	2.6952		4.7695	3.9350	3.0823	3.8371	1.7511	1.7531	4.9057	4.4853	4.1990	2.9099
H11	2.7988	2.1764	2.5804	3.0497	3.3407	4.2304	1.0875	2.8141	3.9350	4.7695		2.6952	4.1990	2.9099	4.9057	4.4853	1.7511	1.7531	3.0823	3.8371
H12	2.7988	2.1764	2.5804	3.0497	4.2304	3.3407	2.8141	1.0875	4.7695	3.9350	2.6952		4.9057	4.4853	4.1990	2.9099	3.0823	3.8371	1.7511	1.7531
H13	2.1688	3.5000	2.5050	3.7507	1.0853	2.6729	4.0396	4.7207	1.7511	3.0823	4.1990	4.9057		1.7439	2.3873	3.6551	5.0810	3.7703	5.6139	4.9531
H14	2.1910	2.8657	2.4645	3.2137	1.0828	3.4606	2.7469	4.2836	1.7531	3.8371	2.9099	4.4853	1.7439		3.6551	4.3225	3.7703	2.2249	4.9531	4.8614
H15	2.1688	3.5000	2.5050	3.7507	2.6729	1.0853	4.7207	4.0396	3.0823	1.7511	4.9057	4.1990	2.3873	3.6551		1.7439	5.6139	4.9531	5.0810	3.7703
H16	2.1910	2.8657	2.4645	3.2137	3.4606	1.0828	4.2836	2.7469	3.8371	1.7531	4.4853	2.9099	3.6551	4.3225	1.7439		4.9531	4.8614	3.7703	2.2249
H17	3.5000	2.1688	3.7507	2.5050	4.0396	4.7207	1.0853	2.6729	4.1990	4.9057	1.7511	3.0823	5.0810	3.7703	5.6139	4.9531		1.7439	2.3873	3.6551
H18	2.8657	2.1910	3.2137	2.4645	2.7469	4.2836	1.0828	3.4606	2.9099	4.4853	1.7531	3.8371	3.7703	2.2249	4.9531	4.8614	1.7439		3.6551	4.3225
H19	3.5000	2.1688	3.7507	2.5050	4.7207	4.0396	2.6729	1.0853	4.9057	4.1990	3.0823	1.7511	5.6139	4.9531	5.0810	3.7703	2.3873	3.6551		1.7439
H20	2.8657	2.1910	3.2137	2.4645	4.2836	2.7469	3.4606	1.0828	4.4853	2.9099	3.8371	1.7531	4.9531	4.8614	3.7703	2.2249	3.6551	4.3225	1.7439

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	107.443	C1	C2	C7	112.368
C1	C2	C8	112.368	C1	C5	H9	111.120
C1	C5	H13	110.646	C1	C5	H14	112.592
C1	C6	H10	111.120	C1	C6	H15	110.646
C1	C6	H16	112.592	C2	C1	H3	107.443
C2	C1	C5	112.368	C2	C1	C6	112.368
C2	C7	H11	111.120	C2	C7	H17	110.646
C2	C7	H18	112.592	C2	C8	H12	111.120
C2	C8	H19	110.646	C2	C8	H20	112.592
H3	C1	C5	107.642	H3	C1	C6	107.642
H4	C2	C7	107.642	H4	C2	C8	107.642
C5	C1	C6	109.146	C7	C2	C8	109.146
H9	C5	H13	107.397	H9	C5	H14	107.758
H10	C6	H15	107.397	H10	C6	H16	107.758
H11	C7	H17	107.397	H11	C7	H18	107.758
H12	C8	H19	107.397	H12	C8	H20	107.758
H13	C5	H14	107.090	H15	C6	H16	107.090
H17	C7	H18	107.090	H19	C8	H20	107.090

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-311G* Charges (e)

Number	Element	Mulliken	CHELPG	ESP
1	C	-0.218	0.391	0.397
2	C	-0.218	0.391	0.411
3	H	0.193	-0.096	-0.052
4	H	0.193	-0.096	-0.050
5	C	-0.617	-0.319	-0.489
6	C	-0.617	-0.319	-0.489
7	C	-0.617	-0.319	-0.518
8	C	-0.617	-0.319	-0.518
9	H	0.202	0.050	0.098
10	H	0.202	0.050	0.098
11	H	0.202	0.050	0.106
12	H	0.202	0.050	0.106
13	H	0.209	0.066	0.116
14	H	0.218	0.055	0.103
15	H	0.209	0.066	0.116
16	H	0.218	0.055	0.103
17	H	0.209	0.066	0.122
18	H	0.218	0.055	0.110
19	H	0.209	0.066	0.122
20	H	0.218	0.055	0.110

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	0.004	0.002	0.000	0.005

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.430	-0.631	0.000
y	-0.631	-42.456	0.000
z	0.000	0.000	-43.132

Traceless
	x	y	z
x	0.364	-0.631	0.000
y	-0.631	0.325	0.000
z	0.000	0.000	-0.689

Polar
3z²-r²	-1.379
x²-y²	0.026
xy	-0.631
xz	0.000
yz	0.000

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

	x	y	z
x	9.024	0.605	0.000
y	0.605	10.140	0.000
z	0.000	0.000	9.917

<r²> (average value of r²) Å²

<r²>	208.765
(<r²>)^1/2	14.449

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

using model chemistry: HF/6-311G*

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/6-311G*

States and conformations

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