CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C1	¹A^'

Energy calculated at MP2/CEP-121G

	hartrees
Energy at 0K	-41.544873
Energy at 298.15K	-41.559783
HF Energy	-40.988303
Nuclear repulsion energy	150.882931

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/CEP-121G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3066	2993	63.30
2	A'	3058	2984	103.48
3	A'	3053	2979	93.75
4	A'	3043	2970	1.00
5	A'	2968	2896	25.59
6	A'	2951	2880	14.75
7	A'	2942	2871	85.10
8	A'	2940	2869	11.21
9	A'	1543	1506	13.67
10	A'	1535	1498	9.59
11	A'	1531	1494	5.57
12	A'	1515	1479	0.37
13	A'	1501	1465	0.05
14	A'	1456	1421	3.48
15	A'	1444	1409	10.62
16	A'	1426	1392	8.87
17	A'	1388	1355	0.02
18	A'	1297	1266	2.41
19	A'	1256	1226	5.96
20	A'	1106	1080	1.65
21	A'	1036	1011	2.03
22	A'	1019	994	2.45
23	A'	941	918	0.39
24	A'	874	853	0.33
25	A'	694	678	0.27
26	A'	476	465	0.20
27	A'	397	387	0.13
28	A'	351	342	0.01
29	A'	264	257	0.02
30	A'	232	226	0.05
31	A"	3075	3001	50.90
32	A"	3055	2982	64.43
33	A"	3048	2974	22.85
34	A"	3044	2971	0.78
35	A"	3001	2929	21.82
36	A"	2945	2874	52.08
37	A"	1539	1502	0.28
38	A"	1527	1490	12.86
39	A"	1511	1475	0.08
40	A"	1505	1469	0.01
41	A"	1429	1395	12.11
42	A"	1340	1308	0.95
43	A"	1266	1235	1.86
44	A"	1121	1094	0.06
45	A"	1005	981	0.68
46	A"	962	939	0.03
47	A"	942	919	0.00
48	A"	780	761	1.72
49	A"	403	394	0.15
50	A"	332	324	0.01
51	A"	262	256	0.00
52	A"	228	223	0.00
53	A"	171	167	0.00
54	A"	44	43	0.01

Unscaled Zero Point Vibrational Energy (zpe) 40915.0 cm^-1
Scaled (by 0.976) Zero Point Vibrational Energy (zpe) 39933.0 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 MP2/CEP-121G

A	B	C
0.13831	0.08032	0.08010

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

Geometric Data calculated at MP2/CEP-121G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.060	-2.218	0.000
C2	0.860	-0.874	0.000
C3	0.000	0.444	0.000
C4	0.985	1.662	0.000
C5	-0.900	0.520	1.279
C6	-0.900	0.520	-1.279
H7	0.425	2.615	0.000
H8	0.758	-3.073	0.000
H9	-0.287	0.405	2.193
H10	-0.287	0.405	-2.193
H11	-1.674	-0.267	1.278
H12	-1.674	-0.267	-1.278
H13	-1.412	1.499	1.327
H14	-1.412	1.499	-1.327
H15	-0.580	-2.307	0.895
H16	-0.580	-2.307	-0.895
H17	1.519	-0.849	0.892
H18	1.519	-0.849	-0.892
H19	1.632	1.640	0.897
H20	1.632	1.640	-0.897

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19	H20
C1		1.5639	2.6623	3.9885	3.1708	3.1708	4.8472	1.1040	3.4367	3.4367	2.9067	2.9067	4.2121	4.2121	1.1034	1.1034	2.1902	2.1902	4.2612	4.2612
C2	1.5639		1.5737	2.5390	2.5839	2.5839	3.5166	2.2016	2.7862	2.7862	2.9027	2.9027	3.5430	3.5430	2.2192	2.2192	1.1090	1.1090	2.7785	2.7785
C3	2.6623	1.5737		1.5664	1.5658	1.5658	2.2130	3.5979	2.2123	2.2123	2.2229	2.2229	2.2063	2.2063	2.9498	2.9498	2.1847	2.1847	2.2130	2.2130
C4	3.9885	2.5390	1.5664		2.5478	2.5478	1.1058	4.7407	2.8298	2.8298	3.5248	3.5248	2.7444	2.7444	4.3585	4.3585	2.7175	2.7175	1.1058	1.1058
C5	3.1708	2.5839	1.5658	2.5478		2.5585	2.7897	4.1590	1.1062	3.5279	1.1042	2.7855	1.1056	2.8309	2.8707	3.5804	2.8058	3.5266	2.7943	3.5209
C6	3.1708	2.5839	1.5658	2.5478	2.5585		2.7897	4.1590	3.5279	1.1062	2.7855	1.1042	2.8309	1.1056	3.5804	2.8707	3.5266	2.8058	3.5209	2.7943
H7	4.8472	3.5166	2.2130	1.1058	2.7897	2.7897		5.6986	3.1943	3.1943	3.7879	3.7879	2.5264	2.5264	5.1027	5.1027	3.7409	3.7409	1.7921	1.7921
H8	1.1040	2.2016	3.5979	4.7407	4.1590	4.1590	5.6986		4.2429	4.2429	3.9277	3.9277	5.2320	5.2320	1.7825	1.7825	2.5144	2.5144	4.8768	4.8768
H9	3.4367	2.7862	2.2123	2.8298	1.1062	3.5279	3.1943	4.2429		4.3864	1.7925	3.7980	1.7918	3.8541	3.0207	4.1200	2.5549	3.7884	2.6246	3.8412
H10	3.4367	2.7862	2.2123	2.8298	3.5279	1.1062	3.1943	4.2429	4.3864		3.7980	1.7925	3.8541	1.7918	4.1200	3.0207	3.7884	2.5549	3.8412	2.6246
H11	2.9067	2.9027	2.2229	3.5248	1.1042	2.7855	3.7879	3.9277	1.7925	3.7980		2.5560	1.7856	3.1581	2.3467	3.1751	3.2686	3.9043	3.8355	4.3926
H12	2.9067	2.9027	2.2229	3.5248	2.7855	1.1042	3.7879	3.9277	3.7980	1.7925	2.5560		3.1581	1.7856	3.1751	2.3467	3.9043	3.2686	4.3926	3.8355
H13	4.2121	3.5430	2.2063	2.7444	1.1056	2.8309	2.5264	5.2320	1.7918	3.8541	1.7856	3.1581		2.6545	3.9193	4.4846	3.7800	4.3617	3.0770	3.7720
H14	4.2121	3.5430	2.2063	2.7444	2.8309	1.1056	2.5264	5.2320	3.8541	1.7918	3.1581	1.7856	2.6545		4.4846	3.9193	4.3617	3.7800	3.7720	3.0770
H15	1.1034	2.2192	2.9498	4.3585	2.8707	3.5804	5.1027	1.7825	3.0207	4.1200	2.3467	3.1751	3.9193	4.4846		1.7896	2.5548	3.1176	4.5239	4.8656
H16	1.1034	2.2192	2.9498	4.3585	3.5804	2.8707	5.1027	1.7825	4.1200	3.0207	3.1751	2.3467	4.4846	3.9193	1.7896		3.1176	2.5548	4.8656	4.5239
H17	2.1902	1.1090	2.1847	2.7175	2.8058	3.5266	3.7409	2.5144	2.5549	3.7884	3.2686	3.9043	3.7800	4.3617	2.5548	3.1176		1.7839	2.4915	3.0670
H18	2.1902	1.1090	2.1847	2.7175	3.5266	2.8058	3.7409	2.5144	3.7884	2.5549	3.9043	3.2686	4.3617	3.7800	3.1176	2.5548	1.7839		3.0670	2.4915
H19	4.2612	2.7785	2.2130	1.1058	2.7943	3.5209	1.7921	4.8768	2.6246	3.8412	3.8355	4.3926	3.0770	3.7720	4.5239	4.8656	2.4915	3.0670		1.7933
H20	4.2612	2.7785	2.2130	1.1058	3.5209	2.7943	1.7921	4.8768	3.8412	2.6246	4.3926	3.8355	3.7720	3.0770	4.8656	4.5239	3.0670	2.4915	1.7933

picture of Butane, 2,2-dimethyl- state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	116.105	C1	C2	H17	108.860
C1	C2	H18	108.860	C2	C1	H8	110.025
C2	C1	H15	111.443	C2	C1	H16	111.443
C2	C3	C4	107.915	C2	C3	C5	110.784
C2	C3	C6	110.784	C3	C2	H17	107.794
C3	C2	H18	107.794	C3	C4	H7	110.633
C3	C4	H19	110.633	C3	C4	H20	110.633
C3	C5	H9	110.603	C3	C5	H11	111.560
C3	C5	H13	110.166	C3	C6	H10	110.603
C3	C6	H12	111.560	C3	C6	H14	110.166
C4	C3	C5	108.864	C4	C3	C6	108.864
C5	C3	C6	109.573	H7	C4	H19	108.251
H7	C4	H20	108.251	H8	C1	H15	107.701
H8	C1	H16	107.701	H9	C5	H11	108.379
H9	C5	H13	108.213	H10	C6	H12	108.379
H10	C6	H14	108.213	H11	C5	H13	107.810
H12	C6	H14	107.810	H15	C1	H16	108.376
H17	C2	H18	107.074	H19	C4	H20	108.351

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/CEP-121G

States and conformations

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

using model chemistry: MP2/CEP-121G

States and conformations

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