CCCBDB calculation results Page

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

Energy calculated at B1B95/6-31G*

	hartrees
Energy at 0K	-236.922032
Energy at 298.15K	-236.937008
Nuclear repulsion energy	263.330127

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 B1B95/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3168	3008	0.00
2	A_g	3142	2983	0.00
3	A_g	3071	2916	0.00
4	A_g	3024	2871	0.00
5	A_g	1558	1479	0.00
6	A_g	1532	1454	0.00
7	A_g	1444	1371	0.00
8	A_g	1396	1325	0.00
9	A_g	1228	1166	0.00
10	A_g	1206	1145	0.00
11	A_g	970	921	0.00
12	A_g	771	732	0.00
13	A_g	493	468	0.00
14	A_g	398	378	0.00
15	A_g	237	225	0.00
16	A_u	3168	3007	55.70
17	A_u	3138	2979	1.32
18	A_u	3067	2911	44.95
19	A_u	1537	1459	4.50
20	A_u	1511	1434	1.45
21	A_u	1426	1354	10.32
22	A_u	1352	1283	3.46
23	A_u	1111	1055	1.22
24	A_u	985	935	0.82
25	A_u	933	886	2.57
26	A_u	323	306	0.00
27	A_u	191	181	0.01
28	A_u	58	55	0.00
29	B_g	3150	2991	0.00
30	B_g	3137	2978	0.00
31	B_g	3065	2910	0.00
32	B_g	1519	1442	0.00
33	B_g	1510	1433	0.00
34	B_g	1422	1350	0.00
35	B_g	1366	1297	0.00
36	B_g	1195	1134	0.00
37	B_g	973	924	0.00
38	B_g	923	876	0.00
39	B_g	422	400	0.00
40	B_g	182	172	0.00
41	B_u	3154	2994	83.23
42	B_u	3143	2983	130.95
43	B_u	3068	2912	60.05
44	B_u	3039	2885	39.11
45	B_u	1536	1458	15.44
46	B_u	1528	1450	20.79
47	B_u	1437	1365	13.63
48	B_u	1312	1246	7.23
49	B_u	1190	1129	7.89
50	B_u	1004	953	7.19
51	B_u	890	845	2.75
52	B_u	398	378	0.11
53	B_u	340	322	0.05
54	B_u	203	192	0.07

Unscaled Zero Point Vibrational Energy (zpe) 41769.8 cm^-1
Scaled (by 0.9493) Zero Point Vibrational Energy (zpe) 39652.0 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 B1B95/6-31G*

A	B	C
0.14152	0.09711	0.06309

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

Geometric Data calculated at B1B95/6-31G*

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.232	0.734	0.000
C2	0.232	-0.734	0.000
H3	-1.332	0.726	0.000
H4	1.332	-0.726	0.000
C5	0.232	1.485	1.246
C6	0.232	1.485	-1.246
C7	-0.232	-1.485	1.246
C8	-0.232	-1.485	-1.246
H9	1.324	1.448	1.337
H10	1.324	1.448	-1.337
H11	-1.324	-1.448	1.337
H12	-1.324	-1.448	-1.337
H13	-0.057	2.538	1.193
H14	-0.195	1.075	2.163
H15	-0.057	2.538	-1.193
H16	-0.195	1.075	-2.163
H17	0.057	-2.538	1.193
H18	0.195	-1.075	2.163
H19	0.057	-2.538	-1.193
H20	0.195	-1.075	-2.163

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		1.5405	1.0997	2.1399	1.5271	1.5271	2.5452	2.5452	2.1721	2.1721	2.7822	2.7822	2.1698	2.1904	2.1698	2.1904	3.4952	2.8523	3.4952	2.8523
C2	1.5405		2.1399	1.0997	2.5452	2.5452	1.5271	1.5271	2.7822	2.7822	2.1721	2.1721	3.4952	2.8523	3.4952	2.8523	2.1698	2.1904	2.1698	2.1904
H3	1.0997	2.1399		3.0338	2.1391	2.1391	2.7658	2.7658	3.0596	3.0596	2.5521	2.5521	2.5166	2.4690	2.5166	2.4690	3.7426	3.2021	3.7426	3.2021
H4	2.1399	1.0997	3.0338		2.7658	2.7658	2.1391	2.1391	2.5521	2.5521	3.0596	3.0596	3.7426	3.2021	3.7426	3.2021	2.5166	2.4690	2.5166	2.4690
C5	1.5271	2.5452	2.1391	2.7658		2.4924	3.0058	3.9047	1.0956	2.8048	3.3210	4.2066	1.0936	1.0916	2.6729	3.4607	4.0270	2.7193	4.7081	4.2637
C6	1.5271	2.5452	2.1391	2.7658	2.4924		3.9047	3.0058	2.8048	1.0956	4.2066	3.3210	2.6729	3.4607	1.0936	1.0916	4.7081	4.2637	4.0270	2.7193
C7	2.5452	1.5271	2.7658	2.1391	3.0058	3.9047		2.4924	3.3210	4.2066	1.0956	2.8048	4.0270	2.7193	4.7081	4.2637	1.0936	1.0916	2.6729	3.4607
C8	2.5452	1.5271	2.7658	2.1391	3.9047	3.0058	2.4924		4.2066	3.3210	2.8048	1.0956	4.7081	4.2637	4.0270	2.7193	2.6729	3.4607	1.0936	1.0916
H9	2.1721	2.7822	3.0596	2.5521	1.0956	2.8048	3.3210	4.2066		2.6747	3.9231	4.7481	1.7652	1.7681	3.0822	3.8340	4.1846	2.8844	4.8882	4.4602
H10	2.1721	2.7822	3.0596	2.5521	2.8048	1.0956	4.2066	3.3210	2.6747		4.7481	3.9231	3.0822	3.8340	1.7652	1.7681	4.8882	4.4602	4.1846	2.8844
H11	2.7822	2.1721	2.5521	3.0596	3.3210	4.2066	1.0956	2.8048	3.9231	4.7481		2.6747	4.1846	2.8844	4.8882	4.4602	1.7652	1.7681	3.0822	3.8340
H12	2.7822	2.1721	2.5521	3.0596	4.2066	3.3210	2.8048	1.0956	4.7481	3.9231	2.6747		4.8882	4.4602	4.1846	2.8844	3.0822	3.8340	1.7652	1.7681
H13	2.1698	3.4952	2.5166	3.7426	1.0936	2.6729	4.0270	4.7081	1.7652	3.0822	4.1846	4.8882		1.7610	2.3867	3.6644	5.0774	3.7493	5.6104	4.9380
H14	2.1904	2.8523	2.4690	3.2021	1.0916	3.4607	2.7193	4.2637	1.7681	3.8340	2.8844	4.4602	1.7610		3.6644	4.3269	3.7493	2.1846	4.9380	4.8471
H15	2.1698	3.4952	2.5166	3.7426	2.6729	1.0936	4.7081	4.0270	3.0822	1.7652	4.8882	4.1846	2.3867	3.6644		1.7610	5.6104	4.9380	5.0774	3.7493
H16	2.1904	2.8523	2.4690	3.2021	3.4607	1.0916	4.2637	2.7193	3.8340	1.7681	4.4602	2.8844	3.6644	4.3269	1.7610		4.9380	4.8471	3.7493	2.1846
H17	3.4952	2.1698	3.7426	2.5166	4.0270	4.7081	1.0936	2.6729	4.1846	4.8882	1.7652	3.0822	5.0774	3.7493	5.6104	4.9380		1.7610	2.3867	3.6644
H18	2.8523	2.1904	3.2021	2.4690	2.7193	4.2637	1.0916	3.4607	2.8844	4.4602	1.7681	3.8340	3.7493	2.1846	4.9380	4.8471	1.7610		3.6644	4.3269
H19	3.4952	2.1698	3.7426	2.5166	4.7081	4.0270	2.6729	1.0936	4.8882	4.1846	3.0822	1.7652	5.6104	4.9380	5.0774	3.7493	2.3867	3.6644		1.7610
H20	2.8523	2.1904	3.2021	2.4690	4.2637	2.7193	3.4607	1.0916	4.4602	2.8844	3.8340	1.7681	4.9380	4.8471	3.7493	2.1846	3.6644	4.3269	1.7610

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	107.110	C1	C2	C7	112.135
C1	C2	C8	112.135	C1	C5	H9	110.747
C1	C5	H13	110.690	C1	C5	H14	112.464
C1	C6	H10	110.747	C1	C6	H15	110.690
C1	C6	H16	112.464	C2	C1	H3	107.110
C2	C1	C5	112.135	C2	C1	C6	112.135
C2	C7	H11	110.747	C2	C7	H17	110.690
C2	C7	H18	112.464	C2	C8	H12	110.747
C2	C8	H19	110.690	C2	C8	H20	112.464
H3	C1	C5	107.941	H3	C1	C6	107.941
H4	C2	C7	107.941	H4	C2	C8	107.941
C5	C1	C6	109.384	C7	C2	C8	109.384
H9	C5	H13	107.475	H9	C5	H14	107.872
H10	C6	H15	107.475	H10	C6	H16	107.872
H11	C7	H17	107.475	H11	C7	H18	107.872
H12	C8	H19	107.475	H12	C8	H20	107.872
H13	C5	H14	107.387	H15	C6	H16	107.387
H17	C7	H18	107.387	H19	C8	H20	107.387

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.110
2	C	-0.110
3	H	0.142
4	H	0.142
5	C	-0.492
6	C	-0.492
7	C	-0.492
8	C	-0.492
9	H	0.155
10	H	0.155
11	H	0.155
12	H	0.155
13	H	0.158
14	H	0.163
15	H	0.158
16	H	0.163
17	H	0.158
18	H	0.163
19	H	0.158
20	H	0.163

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	-40.925	-0.327	0.000
y	-0.327	-41.355	0.000
z	0.000	0.000	-41.689

Traceless
	x	y	z
x	0.596	-0.327	0.000
y	-0.327	-0.048	0.000
z	0.000	0.000	-0.549

Polar
3z²-r²	-1.097
x²-y²	0.430
xy	-0.327
xz	0.000
yz	0.000

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

	x	y	z
x	8.546	0.186	0.000
y	0.186	10.311	0.000
z	0.000	0.000	9.715

<r²> (average value of r²) Å²

<r²>	206.528
(<r²>)^1/2	14.371

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

using model chemistry: B1B95/6-31G*

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: B1B95/6-31G*

States and conformations

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