CCCBDB calculation results Page

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

Energy calculated at CCD/6-31G

	hartrees
Energy at 0K	-235.902551
Energy at 298.15K	-235.917728
HF Energy	-235.263493
Nuclear repulsion energy	259.534215

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 CCD/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3110	2984	0.00
2	A_g	3081	2956	0.00
3	A_g	3013	2891	0.00
4	A_g	2960	2840	0.00
5	A_g	1579	1515	0.00
6	A_g	1556	1493	0.00
7	A_g	1481	1421	0.00
8	A_g	1412	1355	0.00
9	A_g	1257	1207	0.00
10	A_g	1233	1183	0.00
11	A_g	969	930	0.00
12	A_g	763	732	0.00
13	A_g	511	491	0.00
14	A_g	399	382	0.00
15	A_g	235	225	0.00
16	A_u	3109	2983	65.05
17	A_u	3074	2949	0.19
18	A_u	3008	2886	39.93
19	A_u	1564	1500	4.93
20	A_u	1540	1478	1.79
21	A_u	1461	1402	10.73
22	A_u	1386	1330	3.20
23	A_u	1106	1062	2.15
24	A_u	1005	964	0.14
25	A_u	962	923	2.14
26	A_u	317	304	0.00
27	A_u	195	187	0.02
28	A_u	62	59	0.00
29	B_g	3094	2969	0.00
30	B_g	3074	2949	0.00
31	B_g	3007	2885	0.00
32	B_g	1548	1485	0.00
33	B_g	1546	1483	0.00
34	B_g	1455	1396	0.00
35	B_g	1407	1350	0.00
36	B_g	1203	1154	0.00
37	B_g	987	947	0.00
38	B_g	958	919	0.00
39	B_g	440	422	0.00
40	B_g	199	191	0.00
41	B_u	3099	2973	81.06
42	B_u	3082	2957	155.95
43	B_u	3010	2888	62.18
44	B_u	2975	2855	40.08
45	B_u	1562	1499	21.00
46	B_u	1557	1494	12.16
47	B_u	1474	1414	14.45
48	B_u	1359	1304	4.00
49	B_u	1215	1166	6.32
50	B_u	1035	993	5.73
51	B_u	881	845	1.75
52	B_u	421	404	0.09
53	B_u	356	341	0.09
54	B_u	217	208	0.03

Unscaled Zero Point Vibrational Energy (zpe) 41752.3 cm^-1
Scaled (by 0.9595) Zero Point Vibrational Energy (zpe) 40061.3 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 CCD/6-31G

A	B	C
0.13704	0.09422	0.06111

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

Geometric Data calculated at CCD/6-31G

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.782	0.000
C2	0.000	-0.782	0.000
H3	-1.062	1.106	0.000
H4	1.062	-1.106	0.000
C5	0.679	1.368	1.269
C6	0.679	1.368	-1.269
C7	-0.679	-1.368	1.269
C8	-0.679	-1.368	-1.269
H9	1.713	0.991	1.361
H10	1.713	0.991	-1.361
H11	-1.713	-0.991	1.361
H12	-1.713	-0.991	-1.361
H13	0.723	2.469	1.205
H14	0.133	1.107	2.189
H15	0.723	2.469	-1.205
H16	0.133	1.107	-2.189
H17	-0.723	-2.469	1.205
H18	-0.133	-1.107	2.189
H19	-0.723	-2.469	-1.205
H20	-0.133	-1.107	-2.189

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		1.5646	1.1101	2.1662	1.5542	1.5542	2.5880	2.5880	2.1978	2.1978	2.8159	2.8159	2.1955	2.2172	2.1955	2.2172	3.5420	2.8950	3.5420	2.8950
C2	1.5646		2.1662	1.1101	2.5880	2.5880	1.5542	1.5542	2.8159	2.8159	2.1978	2.1978	3.5420	2.8950	3.5420	2.8950	2.1955	2.2172	2.1955	2.2172
H3	1.1101	2.1662		3.0663	2.1703	2.1703	2.8071	2.8071	3.0930	3.0930	2.5827	2.5827	2.5488	2.4941	2.5488	2.4941	3.7878	3.2486	3.7878	3.2486
H4	2.1662	1.1101	3.0663		2.8071	2.8071	2.1703	2.1703	2.5827	2.5827	3.0930	3.0930	3.7878	3.2486	3.7878	3.2486	2.5488	2.4941	2.5488	2.4941
C5	1.5542	2.5880	2.1703	2.8071		2.5385	3.0552	3.9722	1.1052	2.8511	3.3610	4.2666	1.1033	1.1009	2.7085	3.5109	4.0860	2.7633	4.7764	4.3302
C6	1.5542	2.5880	2.1703	2.8071	2.5385		3.9722	3.0552	2.8511	1.1052	4.2666	3.3610	2.7085	3.5109	1.1033	1.1009	4.7764	4.3302	4.0860	2.7633
C7	2.5880	1.5542	2.8071	2.1703	3.0552	3.9722		2.5385	3.3610	4.2666	1.1052	2.8511	4.0860	2.7633	4.7764	4.3302	1.1033	1.1009	2.7085	3.5109
C8	2.5880	1.5542	2.8071	2.1703	3.9722	3.0552	2.5385		4.2666	3.3610	2.8511	1.1052	4.7764	4.3302	4.0860	2.7633	2.7085	3.5109	1.1033	1.1009
H9	2.1978	2.8159	3.0930	2.5827	1.1052	2.8511	3.3610	4.2666		2.7210	3.9582	4.8033	1.7864	1.7880	3.1225	3.8872	4.2342	2.9152	4.9484	4.5179
H10	2.1978	2.8159	3.0930	2.5827	2.8511	1.1052	4.2666	3.3610	2.7210		4.8033	3.9582	3.1225	3.8872	1.7864	1.7880	4.9484	4.5179	4.2342	2.9152
H11	2.8159	2.1978	2.5827	3.0930	3.3610	4.2666	1.1052	2.8511	3.9582	4.8033		2.7210	4.2342	2.9152	4.9484	4.5179	1.7864	1.7880	3.1225	3.8872
H12	2.8159	2.1978	2.5827	3.0930	4.2666	3.3610	2.8511	1.1052	4.8033	3.9582	2.7210		4.9484	4.5179	4.2342	2.9152	3.1225	3.8872	1.7864	1.7880
H13	2.1955	3.5420	2.5488	3.7878	1.1033	2.7085	4.0860	4.7764	1.7864	3.1225	4.2342	4.9484		1.7803	2.4104	3.7045	5.1453	3.8069	5.6820	5.0046
H14	2.2172	2.8950	2.4941	3.2486	1.1009	3.5109	2.7633	4.3302	1.7880	3.8872	2.9152	4.5179	1.7803		3.7045	4.3782	3.8069	2.2309	5.0046	4.9138
H15	2.1955	3.5420	2.5488	3.7878	2.7085	1.1033	4.7764	4.0860	3.1225	1.7864	4.9484	4.2342	2.4104	3.7045		1.7803	5.6820	5.0046	5.1453	3.8069
H16	2.2172	2.8950	2.4941	3.2486	3.5109	1.1009	4.3302	2.7633	3.8872	1.7880	4.5179	2.9152	3.7045	4.3782	1.7803		5.0046	4.9138	3.8069	2.2309
H17	3.5420	2.1955	3.7878	2.5488	4.0860	4.7764	1.1033	2.7085	4.2342	4.9484	1.7864	3.1225	5.1453	3.8069	5.6820	5.0046		1.7803	2.4104	3.7045
H18	2.8950	2.2172	3.2486	2.4941	2.7633	4.3302	1.1009	3.5109	2.9152	4.5179	1.7880	3.8872	3.8069	2.2309	5.0046	4.9138	1.7803		3.7045	4.3782
H19	3.5420	2.1955	3.7878	2.5488	4.7764	4.0860	2.7085	1.1033	4.9484	4.2342	3.1225	1.7864	5.6820	5.0046	5.1453	3.8069	2.4104	3.7045		1.7803
H20	2.8950	2.2172	3.2486	2.4941	4.3302	2.7633	3.5109	1.1009	4.5179	2.9152	3.8872	1.7880	5.0046	4.9138	3.8069	2.2309	3.7045	4.3782	1.7803

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	106.948	C1	C2	C7	112.158
C1	C2	C8	112.158	C1	C5	H9	110.323
C1	C5	H13	110.259	C1	C5	H14	112.117
C1	C6	H10	110.323	C1	C6	H15	110.259
C1	C6	H16	112.117	C2	C1	H3	106.948
C2	C1	C5	112.158	C2	C1	C6	112.158
C2	C7	H11	110.323	C2	C7	H17	110.259
C2	C7	H18	112.117	C2	C8	H12	110.323
C2	C8	H19	110.259	C2	C8	H20	112.117
H3	C1	C5	107.931	H3	C1	C6	107.931
H4	C2	C7	107.931	H4	C2	C8	107.931
C5	C1	C6	109.506	C7	C2	C8	109.506
H9	C5	H13	107.971	H9	C5	H14	108.288
H10	C6	H15	107.971	H10	C6	H16	108.288
H11	C7	H17	107.971	H11	C7	H18	108.288
H12	C8	H19	107.971	H12	C8	H20	108.288
H13	C5	H14	107.748	H15	C6	H16	107.748
H17	C7	H18	107.748	H19	C8	H20	107.748

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: CCD/6-31G

States and conformations

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

using model chemistry: CCD/6-31G

States and conformations

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