CCCBDB calculation results Page

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

Energy calculated at MP2/Def2TZVPP

	hartrees
Energy at 0K	-236.527678
Energy at 298.15K	-236.542806
HF Energy	-235.453061
Nuclear repulsion energy	267.438276

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/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3163	3010	28.95
2	A'	3155	3002	47.60
3	A'	3147	2994	55.76
4	A'	3142	2990	2.63
5	A'	3081	2931	20.41
6	A'	3062	2913	6.82
7	A'	3055	2907	35.19
8	A'	3051	2903	23.32
9	A'	1531	1457	12.10
10	A'	1522	1448	6.68
11	A'	1516	1443	7.66
12	A'	1498	1425	0.31
13	A'	1484	1412	0.12
14	A'	1427	1357	4.41
15	A'	1413	1344	7.39
16	A'	1397	1329	8.19
17	A'	1366	1300	0.33
18	A'	1292	1229	1.41
19	A'	1249	1189	4.90
20	A'	1104	1050	0.94
21	A'	1048	997	2.44
22	A'	1014	965	2.41
23	A'	954	908	0.77
24	A'	896	853	0.20
25	A'	727	692	0.31
26	A'	479	455	0.27
27	A'	401	382	0.12
28	A'	355	338	0.01
29	A'	280	266	0.04
30	A'	255	243	0.03
31	A"	3171	3018	22.50
32	A"	3152	2999	14.60
33	A"	3144	2992	29.52
34	A"	3142	2989	1.71
35	A"	3098	2948	16.70
36	A"	3058	2910	33.11
37	A"	1525	1451	0.17
38	A"	1514	1441	12.07
39	A"	1495	1423	0.12
40	A"	1490	1418	0.11
41	A"	1398	1330	10.75
42	A"	1341	1276	0.12
43	A"	1256	1195	0.93
44	A"	1103	1050	0.08
45	A"	1002	953	0.30
46	A"	958	912	0.11
47	A"	954	908	0.13
48	A"	786	748	1.85
49	A"	412	392	0.13
50	A"	335	319	0.00
51	A"	293	279	0.00
52	A"	255	243	0.00
53	A"	202	192	0.00
54	A"	71	68	0.00

Unscaled Zero Point Vibrational Energy (zpe) 41608.6 cm^-1
Scaled (by 0.9515) Zero Point Vibrational Energy (zpe) 39590.6 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/Def2TZVPP

A	B	C
0.14485	0.08434	0.08407

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

Geometric Data calculated at MP2/Def2TZVPP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.857	-1.088	0.000
C2	1.163	0.268	0.000
C3	-0.367	0.226	0.000
C4	-0.882	1.662	0.000
C5	-0.882	-0.488	1.246
C6	-0.882	-0.488	-1.246
H7	-1.973	1.681	0.000
H8	2.938	-0.956	0.000
H9	-0.503	-0.009	2.150
H10	-0.503	-0.009	-2.150
H11	-0.579	-1.535	1.261
H12	-0.579	-1.535	-1.261
H13	-1.972	-0.457	1.276
H14	-1.972	-0.457	-1.276
H15	1.596	-1.673	0.881
H16	1.596	-1.673	-0.881
H17	1.487	0.837	0.876
H18	1.487	0.837	-0.876
H19	-0.532	2.199	0.883
H20	-0.532	2.199	-0.883

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		1.5237	2.5829	3.8816	3.0683	3.0683	4.7261	1.0891	3.3699	3.3699	2.7797	2.7797	4.0851	4.0851	1.0890	1.0890	2.1471	2.1471	4.1590	4.1590
C2	1.5237		1.5306	2.4750	2.5113	2.5113	3.4394	2.1561	2.7342	2.7342	2.8071	2.8071	3.4616	3.4616	2.1753	2.1753	1.0936	1.0936	2.7173	2.7173
C3	2.5829	1.5306		1.5263	1.5252	1.5252	2.1674	3.5096	2.1669	2.1669	2.1762	2.1762	2.1609	2.1609	2.8694	2.8694	2.1398	2.1398	2.1687	2.1687
C4	3.8816	2.4750	1.5263		2.4850	2.4850	1.0908	4.6311	2.7494	2.7494	3.4503	3.4503	2.7027	2.7027	4.2474	4.2474	2.6575	2.6575	1.0911	1.0911
C5	3.0683	2.5113	1.5252	2.4850		2.4914	2.7289	4.0451	1.0910	3.4500	1.0900	2.7336	1.0909	2.7471	2.7711	3.4739	2.7394	3.4454	2.7342	3.4461
C6	3.0683	2.5113	1.5252	2.4850	2.4914		2.7289	4.0451	3.4500	1.0910	2.7336	1.0900	2.7471	1.0909	3.4739	2.7711	3.4454	2.7394	3.4461	2.7342
H7	4.7261	3.4394	2.1674	1.0908	2.7289	2.7289		5.5739	3.1047	3.1047	3.7251	3.7251	2.4895	2.4895	4.9762	4.9762	3.6676	3.6676	1.7670	1.7670
H8	1.0891	2.1561	3.5096	4.6311	4.0451	4.0451	5.5739		4.1665	4.1665	3.7814	3.7814	5.0976	5.0976	1.7580	1.7580	2.4670	2.4670	4.7727	4.7727
H9	3.3699	2.7342	2.1669	2.7494	1.0910	3.4500	3.1047	4.1665		4.2997	1.7673	3.7376	1.7668	3.7540	2.9640	4.0448	2.5097	3.7196	2.5463	3.7520
H10	3.3699	2.7342	2.1669	2.7494	3.4500	1.0910	3.1047	4.1665	4.2997		3.7376	1.7673	3.7540	1.7668	4.0448	2.9640	3.7196	2.5097	3.7520	2.5463
H11	2.7797	2.8071	2.1762	3.4503	1.0900	2.7336	3.7251	3.7814	1.7673	3.7376		2.5226	1.7615	3.0885	2.2130	3.0564	3.1692	3.8034	3.7538	4.3066
H12	2.7797	2.8071	2.1762	3.4503	2.7336	1.0900	3.7251	3.7814	3.7376	1.7673	2.5226		3.0885	1.7615	3.0564	2.2130	3.8034	3.1692	4.3066	3.7538
H13	4.0851	3.4616	2.1609	2.7027	1.0909	2.7471	2.4895	5.0976	1.7668	3.7540	1.7615	3.0885		2.5515	3.7905	4.3432	3.7145	4.2743	3.0463	3.7130
H14	4.0851	3.4616	2.1609	2.7027	2.7471	1.0909	2.4895	5.0976	3.7540	1.7668	3.0885	1.7615	2.5515		4.3432	3.7905	4.2743	3.7145	3.7130	3.0463
H15	1.0890	2.1753	2.8694	4.2474	2.7711	3.4739	4.9762	1.7580	2.9640	4.0448	2.2130	3.0564	3.7905	4.3432		1.7618	2.5120	3.0656	4.4188	4.7579
H16	1.0890	2.1753	2.8694	4.2474	3.4739	2.7711	4.9762	1.7580	4.0448	2.9640	3.0564	2.2130	4.3432	3.7905	1.7618		3.0656	2.5120	4.7579	4.4188
H17	2.1471	1.0936	2.1398	2.6575	2.7394	3.4454	3.6676	2.4670	2.5097	3.7196	3.1692	3.8034	3.7145	4.2743	2.5120	3.0656		1.7528	2.4363	3.0052
H18	2.1471	1.0936	2.1398	2.6575	3.4454	2.7394	3.6676	2.4670	3.7196	2.5097	3.8034	3.1692	4.2743	3.7145	3.0656	2.5120	1.7528		3.0052	2.4363
H19	4.1590	2.7173	2.1687	1.0911	2.7342	3.4461	1.7670	4.7727	2.5463	3.7520	3.7538	4.3066	3.0463	3.7130	4.4188	4.7579	2.4363	3.0052		1.7662
H20	4.1590	2.7173	2.1687	1.0911	3.4461	2.7342	1.7670	4.7727	3.7520	2.5463	4.3066	3.7538	3.7130	3.0463	4.7579	4.4188	3.0052	2.4363	1.7662

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	115.484	C1	C2	H17	109.135
C1	C2	H18	109.135	C2	C1	H8	110.108
C2	C1	H15	111.654	C2	C1	H16	111.654
C2	C3	C4	108.124	C2	C3	C5	110.532
C2	C3	C6	110.532	C3	C2	H17	108.098
C3	C2	H18	108.098	C3	C4	H7	110.728
C3	C4	H19	110.809	C3	C4	H20	110.809
C3	C5	H9	110.751	C3	C5	H11	111.550
C3	C5	H13	110.273	C3	C6	H10	110.751
C3	C6	H12	111.550	C3	C6	H14	110.273
C4	C3	C5	109.047	C4	C3	C6	109.047
C5	C3	C6	109.517	H7	C4	H19	108.163
H7	C4	H20	108.163	H8	C1	H15	107.634
H8	C1	H16	107.634	H9	C5	H11	108.256
H9	C5	H13	108.148	H10	C6	H12	108.256
H10	C6	H14	108.148	H11	C5	H13	107.741
H12	C6	H14	107.741	H15	C1	H16	107.983
H17	C2	H18	106.521	H19	C4	H20	108.062

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/Def2TZVPP

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, 2,2-dimethyl-)

using model chemistry: MP2/Def2TZVPP

States and conformations

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