CCCBDB calculation results Page

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

Energy calculated at CISD/6-311G*

	hartrees
Energy at 0K	-236.142342
Energy at 298.15K	-236.157767
Nuclear repulsion energy	263.500802

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 CISD/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3237	2995	0.00
2	A_g	3206	2967	0.00
3	A_g	3141	2907	0.00
4	A_g	3105	2873	0.00
5	A_g	1617	1496	0.00
6	A_g	1588	1469	0.00
7	A_g	1512	1399	0.00
8	A_g	1472	1362	0.00
9	A_g	1284	1188	0.00
10	A_g	1260	1166	0.00
11	A_g	1012	937	0.00
12	A_g	800	740	0.00
13	A_g	525	486	0.00
14	A_g	418	386	0.00
15	A_g	251	232	0.00
16	A_u	3236	2994	68.14
17	A_u	3198	2959	0.48
18	A_u	3134	2900	42.20
19	A_u	1595	1476	5.00
20	A_u	1565	1448	2.18
21	A_u	1495	1383	14.40
22	A_u	1419	1313	1.55
23	A_u	1151	1065	1.94
24	A_u	1027	951	0.66
25	A_u	977	904	1.85
26	A_u	334	309	0.01
27	A_u	205	190	0.00
28	A_u	65	60	0.00
29	B_g	3219	2979	0.00
30	B_g	3198	2959	0.00
31	B_g	3132	2898	0.00
32	B_g	1574	1456	0.00
33	B_g	1573	1456	0.00
34	B_g	1494	1383	0.00
35	B_g	1437	1330	0.00
36	B_g	1244	1151	0.00
37	B_g	1015	939	0.00
38	B_g	972	900	0.00
39	B_g	450	416	0.00
40	B_g	206	191	0.00
41	B_u	3223	2982	90.67
42	B_u	3208	2968	174.16
43	B_u	3138	2904	78.27
44	B_u	3118	2885	29.08
45	B_u	1597	1477	31.55
46	B_u	1586	1468	11.48
47	B_u	1507	1394	18.26
48	B_u	1381	1278	3.62
49	B_u	1244	1151	6.84
50	B_u	1052	974	4.88
51	B_u	925	856	1.56
52	B_u	434	401	0.01
53	B_u	369	341	0.12
54	B_u	232	215	0.04

Unscaled Zero Point Vibrational Energy (zpe) 43176.3 cm^-1
Scaled (by 0.9253) Zero Point Vibrational Energy (zpe) 39951.1 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 CISD/6-311G*

A	B	C
0.14150	0.09708	0.06303

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

Geometric Data calculated at CISD/6-311G*

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.770	0.000
C2	0.000	-0.770	0.000
H3	-1.045	1.095	0.000
H4	1.045	-1.095	0.000
C5	0.670	1.347	1.247
C6	0.670	1.347	-1.247
C7	-0.670	-1.347	1.247
C8	-0.670	-1.347	-1.247
H9	1.691	0.979	1.344
H10	1.691	0.979	-1.344
H11	-1.691	-0.979	1.344
H12	-1.691	-0.979	-1.344
H13	0.716	2.432	1.190
H14	0.137	1.095	2.159
H15	0.716	2.432	-1.190
H16	0.137	1.095	-2.159
H17	-0.716	-2.432	1.190
H18	-0.137	-1.095	2.159
H19	-0.716	-2.432	-1.190
H20	-0.137	-1.095	-2.159

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		1.5396	1.0942	2.1373	1.5288	1.5288	2.5464	2.5464	2.1703	2.1703	2.7792	2.7792	2.1665	2.1880	2.1665	2.1880	3.4905	2.8564	3.4905	2.8564
C2	1.5396		2.1373	1.0942	2.5464	2.5464	1.5288	1.5288	2.7792	2.7792	2.1703	2.1703	3.4905	2.8564	3.4905	2.8564	2.1665	2.1880	2.1665	2.1880
H3	1.0942	2.1373		3.0266	2.1351	2.1351	2.7672	2.7672	3.0505	3.0505	2.5541	2.5541	2.5115	2.4616	2.5115	2.4616	3.7369	3.2065	3.7369	3.2065
H4	2.1373	1.0942	3.0266		2.7672	2.7672	2.1351	2.1351	2.5541	2.5541	3.0505	3.0505	3.7369	3.2065	3.7369	3.2065	2.5115	2.4616	2.5115	2.4616
C5	1.5288	2.5464	2.1351	2.7672		2.4947	3.0081	3.9079	1.0902	2.8096	3.3153	4.2067	1.0880	1.0857	2.6688	3.4572	4.0256	2.7285	4.7058	4.2683
C6	1.5288	2.5464	2.1351	2.7672	2.4947		3.9079	3.0081	2.8096	1.0902	4.2067	3.3153	2.6688	3.4572	1.0880	1.0857	4.7058	4.2683	4.0256	2.7285
C7	2.5464	1.5288	2.7672	2.1351	3.0081	3.9079		2.4947	3.3153	4.2067	1.0902	2.8096	4.0256	2.7285	4.7058	4.2683	1.0880	1.0857	2.6688	3.4572
C8	2.5464	1.5288	2.7672	2.1351	3.9079	3.0081	2.4947		4.2067	3.3153	2.8096	1.0902	4.7058	4.2683	4.0256	2.7285	2.6688	3.4572	1.0880	1.0857
H9	2.1703	2.7792	3.0505	2.5541	1.0902	2.8096	3.3153	4.2067		2.6878	3.9082	4.7433	1.7569	1.7591	3.0798	3.8343	4.1781	2.8824	4.8841	4.4628
H10	2.1703	2.7792	3.0505	2.5541	2.8096	1.0902	4.2067	3.3153	2.6878		4.7433	3.9082	3.0798	3.8343	1.7569	1.7591	4.8841	4.4628	4.1781	2.8824
H11	2.7792	2.1703	2.5541	3.0505	3.3153	4.2067	1.0902	2.8096	3.9082	4.7433		2.6878	4.1781	2.8824	4.8841	4.4628	1.7569	1.7591	3.0798	3.8343
H12	2.7792	2.1703	2.5541	3.0505	4.2067	3.3153	2.8096	1.0902	4.7433	3.9082	2.6878		4.8841	4.4628	4.1781	2.8824	3.0798	3.8343	1.7569	1.7591
H13	2.1665	3.4905	2.5115	3.7369	1.0880	2.6688	4.0256	4.7058	1.7569	3.0798	4.1781	4.8841		1.7502	2.3805	3.6529	5.0712	3.7563	5.6021	4.9386
H14	2.1880	2.8564	2.4616	3.2065	1.0857	3.4572	2.7285	4.2683	1.7591	3.8343	2.8824	4.4628	1.7502		3.6529	4.3187	3.7563	2.2072	4.9386	4.8500
H15	2.1665	3.4905	2.5115	3.7369	2.6688	1.0880	4.7058	4.0256	3.0798	1.7569	4.8841	4.1781	2.3805	3.6529		1.7502	5.6021	4.9386	5.0712	3.7563
H16	2.1880	2.8564	2.4616	3.2065	3.4572	1.0857	4.2683	2.7285	3.8343	1.7591	4.4628	2.8824	3.6529	4.3187	1.7502		4.9386	4.8500	3.7563	2.2072
H17	3.4905	2.1665	3.7369	2.5115	4.0256	4.7058	1.0880	2.6688	4.1781	4.8841	1.7569	3.0798	5.0712	3.7563	5.6021	4.9386		1.7502	2.3805	3.6529
H18	2.8564	2.1880	3.2065	2.4616	2.7285	4.2683	1.0857	3.4572	2.8824	4.4628	1.7591	3.8343	3.7563	2.2072	4.9386	4.8500	1.7502		3.6529	4.3187
H19	3.4905	2.1665	3.7369	2.5115	4.7058	4.0256	2.6688	1.0880	4.8841	4.1781	3.0798	1.7569	5.6021	4.9386	5.0712	3.7563	2.3805	3.6529		1.7502
H20	2.8564	2.1880	3.2065	2.4616	4.2683	2.7285	3.4572	1.0857	4.4628	2.8824	3.8343	1.7591	4.9386	4.8500	3.7563	2.2072	3.6529	4.3187	1.7502

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	107.273	C1	C2	C7	112.174
C1	C2	C8	112.174	C1	C5	H9	110.814
C1	C5	H13	110.646	C1	C5	H14	112.521
C1	C6	H10	110.814	C1	C6	H15	110.646
C1	C6	H16	112.521	C2	C1	H3	107.273
C2	C1	C5	112.174	C2	C1	C6	112.174
C2	C7	H11	110.814	C2	C7	H17	110.646
C2	C7	H18	112.521	C2	C8	H12	110.814
C2	C8	H19	110.646	C2	C8	H20	112.521
H3	C1	C5	107.828	H3	C1	C6	107.828
H4	C2	C7	107.828	H4	C2	C8	107.828
C5	C1	C6	109.357	C7	C2	C8	109.357
H9	C5	H13	107.519	H9	C5	H14	107.883
H10	C6	H15	107.519	H10	C6	H16	107.883
H11	C7	H17	107.519	H11	C7	H18	107.883
H12	C8	H19	107.519	H12	C8	H20	107.883
H13	C5	H14	107.249	H15	C6	H16	107.249
H17	C7	H18	107.249	H19	C8	H20	107.249

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

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

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

States and conformations

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