CCCBDB calculation results Page

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

Energy calculated at HF/Def2TZVPP

	hartrees
Energy at 0K	-235.453809
Energy at 298.15K	-235.469379
HF Energy	-235.453809
Nuclear repulsion energy	266.533519

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 HF/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3229	2926	91.62
2	A'	3215	2914	174.42
3	A'	3212	2912	3.41
4	A'	3203	2903	2.36
5	A'	3169	2872	7.64
6	A'	3161	2865	37.69
7	A'	3149	2854	45.13
8	A'	3141	2847	25.10
9	A'	1638	1485	10.87
10	A'	1629	1476	6.48
11	A'	1626	1474	4.14
12	A'	1609	1458	0.01
13	A'	1601	1452	0.24
14	A'	1555	1410	4.23
15	A'	1539	1395	3.26
16	A'	1526	1383	5.79
17	A'	1496	1356	0.01
18	A'	1386	1256	3.53
19	A'	1341	1215	6.52
20	A'	1184	1073	1.42
21	A'	1094	992	0.37
22	A'	1089	987	2.50
23	A'	1000	906	0.31
24	A'	933	845	0.09
25	A'	748	678	0.12
26	A'	516	468	0.11
27	A'	435	394	0.06
28	A'	379	344	0.01
29	A'	291	264	0.03
30	A'	270	245	0.02
31	A"	3233	2931	44.66
32	A"	3217	2916	72.25
33	A"	3208	2908	32.17
34	A"	3203	2903	0.19
35	A"	3167	2870	16.79
36	A"	3152	2857	45.88
37	A"	1631	1478	0.13
38	A"	1620	1468	9.45
39	A"	1605	1455	0.20
40	A"	1600	1451	0.14
41	A"	1526	1384	7.36
42	A"	1444	1309	0.73
43	A"	1353	1226	2.16
44	A"	1197	1085	0.03
45	A"	1079	978	0.43
46	A"	1036	939	0.01
47	A"	1001	907	0.00
48	A"	841	763	1.50
49	A"	447	405	0.03
50	A"	356	322	0.00
51	A"	307	278	0.00
52	A"	267	242	0.01
53	A"	215	195	0.00
54	A"	86	78	0.00

Unscaled Zero Point Vibrational Energy (zpe) 43575.5 cm^-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 39496.8 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 HF/Def2TZVPP

A	B	C
0.14379	0.08316	0.08284

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

Geometric Data calculated at HF/Def2TZVPP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.914	-1.059	0.000
C2	1.165	0.272	0.000
C3	-0.376	0.214	0.000
C4	-0.900	1.656	0.000
C5	-0.900	-0.499	1.251
C6	-0.900	-0.499	-1.251
H7	-1.984	1.676	0.000
H8	2.983	-0.881	0.000
H9	-0.522	-0.031	2.154
H10	-0.522	-0.031	-2.154
H11	-0.613	-1.544	1.272
H12	-0.613	-1.544	-1.272
H13	-1.983	-0.460	1.287
H14	-1.983	-0.460	-1.287
H15	1.686	-1.654	0.876
H16	1.686	-1.654	-0.876
H17	1.482	0.844	0.868
H18	1.482	0.844	-0.868
H19	-0.559	2.196	0.876
H20	-0.559	2.196	-0.876

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		1.5270	2.6201	3.9101	3.1299	3.1299	4.7617	1.0839	3.4104	3.4104	2.8700	2.8700	4.1474	4.1474	1.0829	1.0829	2.1358	2.1358	4.1809	4.1809
C2	1.5270		1.5425	2.4862	2.5351	2.5351	3.4483	2.1523	2.7533	2.7533	2.8420	2.8420	3.4794	3.4794	2.1789	2.1789	1.0865	1.0865	2.7284	2.7284
C3	2.6201	1.5425		1.5337	1.5331	1.5331	2.1729	3.5330	2.1729	2.1729	2.1828	2.1828	2.1669	2.1669	2.9172	2.9172	2.1449	2.1449	2.1748	2.1748
C4	3.9101	2.4862	1.5337		2.4924	2.4924	1.0844	4.6381	2.7621	2.7621	3.4549	3.4549	2.7035	2.7035	4.2907	4.2907	2.6618	2.6618	1.0848	1.0848
C5	3.1299	2.5351	1.5331	2.4924		2.5029	2.7338	4.0973	1.0846	3.4581	1.0829	2.7458	1.0845	2.7605	2.8568	3.5419	2.7611	3.4596	2.7432	3.4514
C6	3.1299	2.5351	1.5331	2.4924	2.5029		2.7338	4.0973	3.4581	1.0846	2.7458	1.0829	2.7605	1.0845	3.5419	2.8568	3.4596	2.7611	3.4514	2.7432
H7	4.7617	3.4483	2.1729	1.0844	2.7338	2.7338		5.5864	3.1130	3.1130	3.7231	3.7231	2.4940	2.4940	5.0324	5.0324	3.6685	3.6685	1.7525	1.7525
H8	1.0839	2.1523	3.5330	4.6381	4.0973	4.0973	5.5864		4.2011	4.2011	3.8714	3.8714	5.1473	5.1473	1.7455	1.7455	2.4458	2.4458	4.7729	4.7729
H9	3.4104	2.7533	2.1729	2.7621	1.0846	3.4581	3.1130	4.2011		4.3080	1.7531	3.7459	1.7517	3.7631	3.0240	4.0853	2.5370	3.7303	2.5683	3.7614
H10	3.4104	2.7533	2.1729	2.7621	3.4581	1.0846	3.1130	4.2011	4.3080		3.7459	1.7531	3.7631	1.7517	4.0853	3.0240	3.7303	2.5370	3.7614	2.5683
H11	2.8700	2.8420	2.1828	3.4549	1.0829	2.7458	3.7231	3.8714	1.7531	3.7459		2.5437	1.7466	3.0984	2.3356	3.1481	3.2017	3.8297	3.7612	4.3134
H12	2.8700	2.8420	2.1828	3.4549	2.7458	1.0829	3.7231	3.8714	3.7459	1.7531	2.5437		3.0984	1.7466	3.1481	2.3356	3.8297	3.2017	4.3134	3.7612
H13	4.1474	3.4794	2.1669	2.7035	1.0845	2.7605	2.4940	5.1473	1.7517	3.7631	1.7466	3.0984		2.5749	3.8803	4.4234	3.7258	4.2838	3.0423	3.7107
H14	4.1474	3.4794	2.1669	2.7035	2.7605	1.0845	2.4940	5.1473	3.7631	1.7517	3.0984	1.7466	2.5749		4.4234	3.8803	4.2838	3.7258	3.7107	3.0423
H15	1.0829	2.1789	2.9172	4.2907	2.8568	3.5419	5.0324	1.7455	3.0240	4.0853	2.3356	3.1481	3.8803	4.4234		1.7515	2.5063	3.0532	4.4570	4.7891
H16	1.0829	2.1789	2.9172	4.2907	3.5419	2.8568	5.0324	1.7455	4.0853	3.0240	3.1481	2.3356	4.4234	3.8803	1.7515		3.0532	2.5063	4.7891	4.4570
H17	2.1358	1.0865	2.1449	2.6618	2.7611	3.4596	3.6685	2.4458	2.5370	3.7303	3.2017	3.8297	3.7258	4.2838	2.5063	3.0532		1.7360	2.4479	3.0059
H18	2.1358	1.0865	2.1449	2.6618	3.4596	2.7611	3.6685	2.4458	3.7303	2.5370	3.8297	3.2017	4.2838	3.7258	3.0532	2.5063	1.7360		3.0059	2.4479
H19	4.1809	2.7284	2.1748	1.0848	2.7432	3.4514	1.7525	4.7729	2.5683	3.7614	3.7612	4.3134	3.0423	3.7107	4.4570	4.7891	2.4479	3.0059		1.7529
H20	4.1809	2.7284	2.1748	1.0848	3.4514	2.7432	1.7525	4.7729	3.7614	2.5683	4.3134	3.7612	3.7107	3.0423	4.7891	4.4570	3.0059	2.4479	1.7529

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	117.209	C1	C2	H17	108.433
C1	C2	H18	108.433	C2	C1	H8	109.878
C2	C1	H15	112.075	C2	C1	H16	112.075
C2	C3	C4	107.844	C2	C3	C5	111.031
C2	C3	C6	111.031	C3	C2	H17	108.089
C3	C2	H18	108.089	C3	C4	H7	111.028
C3	C4	H19	111.146	C3	C4	H20	111.146
C3	C5	H9	111.059	C3	C5	H11	111.954
C3	C5	H13	110.585	C3	C6	H10	111.059
C3	C6	H12	111.954	C3	C6	H14	110.585
C4	C3	C5	108.718	C4	C3	C6	108.718
C5	C3	C6	109.429	H7	C4	H19	107.788
H7	C4	H20	107.788	H8	C1	H15	107.324
H8	C1	H16	107.324	H9	C5	H11	107.955
H9	C5	H13	107.722	H10	C6	H12	107.955
H10	C6	H14	107.722	H11	C5	H13	107.385
H12	C6	H14	107.385	H15	C1	H16	107.935
H17	C2	H18	106.044	H19	C4	H20	107.787

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	-0.210
2	C	-0.112
3	C	0.325
4	C	-0.247
5	C	-0.275
6	C	-0.275
7	H	0.057
8	H	0.065
9	H	0.061
10	H	0.061
11	H	0.060
12	H	0.060
13	H	0.061
14	H	0.061
15	H	0.052
16	H	0.052
17	H	0.043
18	H	0.043
19	H	0.058
20	H	0.058

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.052	0.013	0.000	0.054
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.296	0.282	0.000
y	0.282	-42.802	0.000
z	0.000	0.000	-42.275

Traceless
	x	y	z
x	0.242	0.282	0.000
y	0.282	-0.517	0.000
z	0.000	0.000	0.275

Polar
3z²-r²	0.549
x²-y²	0.506
xy	0.282
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	10.765	-0.430	0.000
y	-0.430	10.358	0.000
z	0.000	0.000	10.066

<r²> (average value of r²) Å²

<r²>	196.316
(<r²>)^1/2	14.011

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

using model chemistry: HF/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: HF/Def2TZVPP

States and conformations

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