CCCBDB calculation results Page

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

Energy calculated at MP2/6-311G**

	hartrees
Energy at 0K	-236.354416
Energy at 298.15K	-236.369569
HF Energy	-235.422187
Nuclear repulsion energy	262.960250

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 MP2/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3175	3017	0.00
2	A_g	3147	2991	0.00
3	A_g	3066	2913	0.00
4	A_g	3034	2883	0.00
5	A_g	1547	1470	0.00
6	A_g	1523	1447	0.00
7	A_g	1433	1361	0.00
8	A_g	1392	1323	0.00
9	A_g	1232	1170	0.00
10	A_g	1212	1151	0.00
11	A_g	980	931	0.00
12	A_g	777	738	0.00
13	A_g	502	477	0.00
14	A_g	398	378	0.00
15	A_g	241	229	0.00
16	A_u	3175	3017	48.20
17	A_u	3142	2986	0.45
18	A_u	3062	2909	40.76
19	A_u	1526	1450	4.04
20	A_u	1501	1426	1.74
21	A_u	1414	1344	11.71
22	A_u	1351	1284	2.41
23	A_u	1117	1061	1.24
24	A_u	989	940	0.57
25	A_u	938	891	1.53
26	A_u	317	301	0.00
27	A_u	192	182	0.00
28	A_u	59	56	0.00
29	B_g	3162	3005	0.00
30	B_g	3143	2986	0.00
31	B_g	3061	2908	0.00
32	B_g	1509	1434	0.00
33	B_g	1507	1432	0.00
34	B_g	1412	1342	0.00
35	B_g	1366	1298	0.00
36	B_g	1201	1141	0.00
37	B_g	981	932	0.00
38	B_g	934	887	0.00
39	B_g	436	414	0.00
40	B_g	191	181	0.00
41	B_u	3165	3007	65.08
42	B_u	3149	2992	122.22
43	B_u	3063	2911	63.90
44	B_u	3048	2896	27.77
45	B_u	1529	1452	24.16
46	B_u	1522	1446	13.83
47	B_u	1427	1355	16.02
48	B_u	1313	1248	4.33
49	B_u	1194	1134	5.47
50	B_u	1008	958	3.78
51	B_u	900	855	1.72
52	B_u	412	391	0.01
53	B_u	349	332	0.04
54	B_u	226	214	0.04

Unscaled Zero Point Vibrational Energy (zpe) 41820.5 cm^-1
Scaled (by 0.9502) Zero Point Vibrational Energy (zpe) 39737.9 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 MP2/6-311G**

A	B	C
0.14082	0.09705	0.06297

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

Geometric Data calculated at MP2/6-311G**

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.235	0.734	0.000
C2	0.235	-0.734	0.000
H3	-1.336	0.722	0.000
H4	1.336	-0.722	0.000
C5	0.235	1.485	1.250
C6	0.235	1.485	-1.250
C7	-0.235	-1.485	1.250
C8	-0.235	-1.485	-1.250
H9	1.328	1.434	1.333
H10	1.328	1.434	-1.333
H11	-1.328	-1.434	1.333
H12	-1.328	-1.434	-1.333
H13	-0.048	2.541	1.190
H14	-0.197	1.078	2.167
H15	-0.048	2.541	-1.190
H16	-0.197	1.078	-2.167
H17	0.048	-2.541	1.190
H18	0.197	-1.078	2.167
H19	0.048	-2.541	-1.190
H20	0.197	-1.078	-2.167

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		1.5410	1.1013	2.1419	1.5326	1.5326	2.5471	2.5471	2.1700	2.1700	2.7697	2.7697	2.1718	2.1949	2.1718	2.1949	3.4958	2.8575	3.4958	2.8575
C2	1.5410		2.1419	1.1013	2.5471	2.5471	1.5326	1.5326	2.7697	2.7697	2.1700	2.1700	3.4958	2.8575	3.4958	2.8575	2.1718	2.1949	2.1718	2.1949
H3	1.1013	2.1419		3.0375	2.1481	2.1481	2.7654	2.7654	3.0626	3.0626	2.5350	2.5350	2.5266	2.4744	2.5266	2.4744	3.7390	3.2071	3.7390	3.2071
H4	2.1419	1.1013	3.0375		2.7654	2.7654	2.1481	2.1481	2.5350	2.5350	3.0626	3.0626	3.7390	3.2071	3.7390	3.2071	2.5266	2.4744	2.5266	2.4744
C5	1.5326	2.5471	2.1481	2.7654		2.5006	3.0074	3.9112	1.0969	2.8053	3.3123	4.1998	1.0948	1.0926	2.6739	3.4690	4.0311	2.7222	4.7118	4.2720
C6	1.5326	2.5471	2.1481	2.7654	2.5006		3.9112	3.0074	2.8053	1.0969	4.1998	3.3123	2.6739	3.4690	1.0948	1.0926	4.7118	4.2720	4.0311	2.7222
C7	2.5471	1.5326	2.7654	2.1481	3.0074	3.9112		2.5006	3.3123	4.1998	1.0969	2.8053	4.0311	2.7222	4.7118	4.2720	1.0948	1.0926	2.6739	3.4690
C8	2.5471	1.5326	2.7654	2.1481	3.9112	3.0074	2.5006		4.1998	3.3123	2.8053	1.0969	4.7118	4.2720	4.0311	2.7222	2.6739	3.4690	1.0948	1.0926
H9	2.1700	2.7697	3.0626	2.5350	1.0969	2.8053	3.3123	4.1998		2.6660	3.9087	4.7313	1.7716	1.7740	3.0795	3.8346	4.1785	2.8782	4.8790	4.4543
H10	2.1700	2.7697	3.0626	2.5350	2.8053	1.0969	4.1998	3.3123	2.6660		4.7313	3.9087	3.0795	3.8346	1.7716	1.7740	4.8790	4.4543	4.1785	2.8782
H11	2.7697	2.1700	2.5350	3.0626	3.3123	4.1998	1.0969	2.8053	3.9087	4.7313		2.6660	4.1785	2.8782	4.8790	4.4543	1.7716	1.7740	3.0795	3.8346
H12	2.7697	2.1700	2.5350	3.0626	4.1998	3.3123	2.8053	1.0969	4.7313	3.9087	2.6660		4.8790	4.4543	4.1785	2.8782	3.0795	3.8346	1.7716	1.7740
H13	2.1718	3.4958	2.5266	3.7390	1.0948	2.6739	4.0311	4.7118	1.7716	3.0795	4.1785	4.8790		1.7663	2.3797	3.6655	5.0831	3.7563	5.6126	4.9423
H14	2.1949	2.8575	2.4744	3.2071	1.0926	3.4690	2.7222	4.2720	1.7740	3.8346	2.8782	4.4543	1.7663		3.6655	4.3349	3.7563	2.1907	4.9423	4.8570
H15	2.1718	3.4958	2.5266	3.7390	2.6739	1.0948	4.7118	4.0311	3.0795	1.7716	4.8790	4.1785	2.3797	3.6655		1.7663	5.6126	4.9423	5.0831	3.7563
H16	2.1949	2.8575	2.4744	3.2071	3.4690	1.0926	4.2720	2.7222	3.8346	1.7740	4.4543	2.8782	3.6655	4.3349	1.7663		4.9423	4.8570	3.7563	2.1907
H17	3.4958	2.1718	3.7390	2.5266	4.0311	4.7118	1.0948	2.6739	4.1785	4.8790	1.7716	3.0795	5.0831	3.7563	5.6126	4.9423		1.7663	2.3797	3.6655
H18	2.8575	2.1949	3.2071	2.4744	2.7222	4.2720	1.0926	3.4690	2.8782	4.4543	1.7740	3.8346	3.7563	2.1907	4.9423	4.8570	1.7663		3.6655	4.3349
H19	3.4958	2.1718	3.7390	2.5266	4.7118	4.0311	2.6739	1.0948	4.8790	4.1785	3.0795	1.7716	5.6126	4.9423	5.0831	3.7563	2.3797	3.6655		1.7663
H20	2.8575	2.1949	3.2071	2.4744	4.2720	2.7222	3.4690	1.0926	4.4543	2.8782	3.8346	1.7740	4.9423	4.8570	3.7563	2.1907	3.6655	4.3349	1.7663

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	107.135	C1	C2	C7	111.930
C1	C2	C8	111.930	C1	C5	H9	110.127
C1	C5	H13	110.393	C1	C5	H14	112.377
C1	C6	H10	110.127	C1	C6	H15	110.393
C1	C6	H16	112.377	C2	C1	H3	107.135
C2	C1	C5	111.930	C2	C1	C6	111.930
C2	C7	H11	110.127	C2	C7	H17	110.393
C2	C7	H18	112.377	C2	C8	H12	110.127
C2	C8	H19	110.393	C2	C8	H20	112.377
H3	C1	C5	108.173	H3	C1	C6	108.173
H4	C2	C7	108.173	H4	C2	C8	108.173
C5	C1	C6	109.340	C7	C2	C8	109.340
H9	C5	H13	107.863	H9	C5	H14	108.237
H10	C6	H15	107.863	H10	C6	H16	108.237
H11	C7	H17	107.863	H11	C7	H18	108.237
H12	C8	H19	107.863	H12	C8	H20	108.237
H13	C5	H14	107.696	H15	C6	H16	107.696
H17	C7	H18	107.696	H19	C8	H20	107.696

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/6-311G**

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: MP2/6-311G**

States and conformations

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