CCCBDB calculation results Page

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

Energy calculated at HF/cc-pVDZ

	hartrees
Energy at 0K	-235.381346
Energy at 298.15K	-235.396924
Nuclear repulsion energy	265.625281

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3255	2955	81.28
2	A'	3243	2945	150.91
3	A'	3240	2942	16.21
4	A'	3231	2934	1.96
5	A'	3184	2891	9.86
6	A'	3175	2883	32.90
7	A'	3163	2872	53.75
8	A'	3157	2866	22.87
9	A'	1618	1469	10.19
10	A'	1609	1461	6.42
11	A'	1606	1458	4.01
12	A'	1588	1442	0.01
13	A'	1581	1435	0.23
14	A'	1538	1396	4.33
15	A'	1528	1388	1.32
16	A'	1511	1372	5.16
17	A'	1484	1348	0.05
18	A'	1380	1253	4.28
19	A'	1335	1213	7.79
20	A'	1178	1069	1.38
21	A'	1100	998	1.33
22	A'	1084	984	1.87
23	A'	1001	909	0.38
24	A'	937	851	0.11
25	A'	752	683	0.14
26	A'	517	469	0.13
27	A'	436	396	0.05
28	A'	380	345	0.01
29	A'	292	265	0.04
30	A'	271	246	0.04
31	A"	3262	2961	42.79
32	A"	3244	2946	64.89
33	A"	3236	2939	29.54
34	A"	3231	2933	0.69
35	A"	3191	2898	20.01
36	A"	3165	2874	44.40
37	A"	1611	1462	0.19
38	A"	1600	1453	9.23
39	A"	1583	1438	0.13
40	A"	1579	1434	0.11
41	A"	1512	1373	6.48
42	A"	1435	1303	0.79
43	A"	1346	1222	2.31
44	A"	1187	1077	0.10
45	A"	1070	972	0.56
46	A"	1024	929	0.02
47	A"	1002	910	0.04
48	A"	839	761	1.63
49	A"	449	408	0.03
50	A"	357	324	0.00
51	A"	308	279	0.00
52	A"	267	243	0.01
53	A"	215	195	0.00
54	A"	85	77	0.00

Unscaled Zero Point Vibrational Energy (zpe) 43584.4 cm^-1
Scaled (by 0.908) Zero Point Vibrational Energy (zpe) 39574.6 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 HF/cc-pVDZ

A	B	C
0.14296	0.08276	0.08243

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

Geometric Data calculated at HF/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.027	-2.192	0.000
C2	0.813	-0.881	0.000
C3	0.000	0.434	0.000
C4	0.997	1.604	0.000
C5	-0.882	0.537	1.254
C6	-0.882	0.537	-1.254
H7	0.476	2.565	0.000
H8	0.717	-3.039	0.000
H9	-0.285	0.439	2.166
H10	-0.285	0.439	-2.166
H11	-1.653	-0.235	1.276
H12	-1.653	-0.235	-1.276
H13	-1.388	1.505	1.292
H14	-1.388	1.505	-1.292
H15	-0.608	-2.292	0.883
H16	-0.608	-2.292	-0.883
H17	1.474	-0.872	0.874
H18	1.474	-0.872	-0.874
H19	1.641	1.574	0.883
H20	1.641	1.574	-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		1.5291	2.6263	3.9180	3.1374	3.1374	4.7784	1.0926	3.4221	3.4221	2.8773	2.8773	4.1636	4.1636	1.0917	1.0917	2.1445	2.1445	4.1916	4.1916
C2	1.5291		1.5462	2.4915	2.5407	2.5407	3.4623	2.1606	2.7637	2.7637	2.8511	2.8511	3.4934	3.4934	2.1886	2.1886	1.0952	1.0952	2.7371	2.7371
C3	2.6263	1.5462		1.5371	1.5367	1.5367	2.1836	3.5466	2.1843	2.1843	2.1930	2.1930	2.1772	2.1772	2.9290	2.9290	2.1544	2.1544	2.1846	2.1846
C4	3.9180	2.4915	1.5371		2.4985	2.4985	1.0931	4.6516	2.7730	2.7730	3.4692	3.4692	2.7140	2.7140	4.3049	4.3049	2.6686	2.6686	1.0933	1.0933
C5	3.1374	2.5407	1.5367	2.4985		2.5090	2.7447	4.1127	1.0936	3.4732	1.0917	2.7557	1.0932	2.7707	2.8656	3.5553	2.7705	3.4728	2.7530	3.4655
C6	3.1374	2.5407	1.5367	2.4985	2.5090		2.7447	4.1127	3.4732	1.0936	2.7557	1.0917	2.7707	1.0932	3.5553	2.8656	3.4728	2.7705	3.4655	2.7530
H7	4.7784	3.4623	2.1836	1.0931	2.7447	2.7447		5.6095	3.1287	3.1287	3.7425	3.7425	2.5037	2.5037	5.0541	5.0541	3.6841	3.6841	1.7658	1.7658
H8	1.0926	2.1606	3.5466	4.6516	4.1127	4.1127	5.6095		4.2182	4.2182	3.8867	3.8867	5.1715	5.1715	1.7587	1.7587	2.4562	2.4562	4.7872	4.7872
H9	3.4221	2.7637	2.1843	2.7730	1.0936	3.4732	3.1287	4.2182		4.3314	1.7665	3.7646	1.7653	3.7822	3.0347	4.1055	2.5455	3.7483	2.5772	3.7803
H10	3.4221	2.7637	2.1843	2.7730	3.4732	1.0936	3.1287	4.2182	4.3314		3.7646	1.7665	3.7822	1.7653	4.1055	3.0347	3.7483	2.5455	3.7803	2.5772
H11	2.8773	2.8511	2.1930	3.4692	1.0917	2.7557	3.7425	3.8867	1.7665	3.7646		2.5516	1.7603	3.1129	2.3401	3.1591	3.2162	3.8476	3.7792	4.3345
H12	2.8773	2.8511	2.1930	3.4692	2.7557	1.0917	3.7425	3.8867	3.7646	1.7665	2.5516		3.1129	1.7603	3.1591	2.3401	3.8476	3.2162	4.3345	3.7792
H13	4.1636	3.4934	2.1772	2.7140	1.0932	2.7707	2.5037	5.1715	1.7653	3.7822	1.7603	3.1129		2.5833	3.8972	4.4439	3.7431	4.3042	3.0572	3.7294
H14	4.1636	3.4934	2.1772	2.7140	2.7707	1.0932	2.5037	5.1715	3.7822	1.7653	3.1129	1.7603	2.5833		4.4439	3.8972	4.3042	3.7431	3.7294	3.0572
H15	1.0917	2.1886	2.9290	4.3049	2.8656	3.5553	5.0541	1.7587	3.0347	4.1055	2.3401	3.1591	3.8972	4.4439		1.7651	2.5196	3.0714	4.4726	4.8084
H16	1.0917	2.1886	2.9290	4.3049	3.5553	2.8656	5.0541	1.7587	4.1055	3.0347	3.1591	2.3401	4.4439	3.8972	1.7651		3.0714	2.5196	4.8084	4.4726
H17	2.1445	1.0952	2.1544	2.6686	2.7705	3.4728	3.6841	2.4562	2.5455	3.7483	3.2162	3.8476	3.7431	4.3042	2.5196	3.0714		1.7477	2.4520	3.0164
H18	2.1445	1.0952	2.1544	2.6686	3.4728	2.7705	3.6841	2.4562	3.7483	2.5455	3.8476	3.2162	4.3042	3.7431	3.0714	2.5196	1.7477		3.0164	2.4520
H19	4.1916	2.7371	2.1846	1.0933	2.7530	3.4655	1.7658	4.7872	2.5772	3.7803	3.7792	4.3345	3.0572	3.7294	4.4726	4.8084	2.4520	3.0164		1.7659
H20	4.1916	2.7371	2.1846	1.0933	3.4655	2.7530	1.7658	4.7872	3.7803	2.5772	4.3345	3.7792	3.7294	3.0572	4.8084	4.4726	3.0164	2.4520	1.7659

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	117.304	C1	C2	H17	108.473
C1	C2	H18	108.473	C2	C1	H8	109.881
C2	C1	H15	112.176	C2	C1	H16	112.176
C2	C3	C4	107.819	C2	C3	C5	111.001
C2	C3	C6	111.001	C3	C2	H17	108.080
C3	C2	H18	108.080	C3	C4	H7	111.115
C3	C4	H19	111.187	C3	C4	H20	111.187
C3	C5	H9	111.168	C3	C5	H11	111.990
C3	C5	H13	110.630	C3	C6	H10	111.168
C3	C6	H12	111.990	C3	C6	H14	110.630
C4	C3	C5	108.754	C4	C3	C6	108.754
C5	C3	C6	109.445	H7	C4	H19	107.730
H7	C4	H20	107.730	H8	C1	H15	107.242
H8	C1	H16	107.242	H9	C5	H11	107.867
H9	C5	H13	107.647	H10	C6	H12	107.867
H10	C6	H14	107.647	H11	C5	H13	107.346
H12	C6	H14	107.346	H15	C1	H16	107.880
H17	C2	H18	105.855	H19	C4	H20	107.724

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/cc-pVDZ Charges (e)

Number	Element	Mulliken	CHELPG
1	C	-0.021	-0.290
2	C	-0.010	0.046
3	C	-0.479	0.043
4	C	0.060	0.042
5	C	0.058	-0.291
6	C	0.058	0.046
7	H	0.023	0.042
8	H	0.030	0.043
9	H	0.023	-0.177
10	H	0.023	0.027
11	H	0.026	0.045
12	H	0.026	0.027
13	H	0.023	0.062
14	H	0.023	-0.037
15	H	0.029	-0.037
16	H	0.029	0.599
17	H	0.018	-0.380
18	H	0.018	0.057
19	H	0.022	0.057
20	H	0.022	0.077

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

	x	y	z	Total
	0.015	-0.040	0.000	0.042
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.418	-0.322	0.000
y	-0.322	-42.612	0.000
z	0.000	0.000	-42.289

Traceless
	x	y	z
x	0.032	-0.322	0.000
y	-0.322	-0.258	0.000
z	0.000	0.000	0.226

Polar
3z²-r²	0.451
x²-y²	0.194
xy	-0.322
xz	0.000
yz	0.000

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

	x	y	z
x	9.432	0.012	0.000
y	0.012	10.300	0.000
z	0.000	0.000	9.420

<r²> (average value of r²) Å²

<r²>	197.291
(<r²>)^1/2	14.046

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

using model chemistry: HF/cc-pVDZ

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/cc-pVDZ

States and conformations

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