CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	D3D	¹A₁

Energy calculated at PBEPBEultrafine/6-311G*

	hartrees
Energy at 0K	-315.291176
Energy at 298.15K
HF Energy	-315.291176
Nuclear repulsion energy	434.859310

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 PBEPBEultrafine/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3036	3005	0.00
2	A_1g	2980	2949	0.00
3	A_1g	1490	1474	0.00
4	A_1g	1403	1388	0.00
5	A_1g	1230	1217	0.00
6	A_1g	857	848	0.00
7	A_1g	629	622	0.00
8	A_1g	368	365	0.00
9	A_1u	3050	3019	0.00
10	A_1u	1468	1453	0.00
11	A_1u	932	922	0.00
12	A_1u	266	263	0.00
13	A_1u	79i	78i	0.00
14	A_2g	3036	3005	0.00
15	A_2g	1436	1421	0.00
16	A_2g	919	910	0.00
17	A_2g	168	166	0.00
18	A_2u	3034	3002	180.78
19	A_2u	2969	2938	46.40
20	A_2u	1492	1477	31.88
21	A_2u	1380	1365	36.34
22	A_2u	1169	1157	27.35
23	A_2u	788	780	4.25
24	A_2u	471	466	0.03
25	E_g	3051	3019	0.00
25	E_g	3051	3019	0.00
26	E_g	3025	2993	0.00
26	E_g	3025	2993	0.00
27	E_g	2964	2934	0.00
27	E_g	2964	2934	0.00
28	E_g	1491	1476	0.00
28	E_g	1491	1476	0.00
29	E_g	1456	1441	0.00
29	E_g	1456	1441	0.00
30	E_g	1353	1339	0.00
30	E_g	1353	1339	0.00
31	E_g	1230	1218	0.00
31	E_g	1230	1218	0.00
32	E_g	1031	1020	0.00
32	E_g	1031	1020	0.00
33	E_g	907	897	0.00
33	E_g	907	897	0.00
34	E_g	455	450	0.00
34	E_g	455	450	0.00
35	E_g	373	369	0.00
35	E_g	373	369	0.00
36	E_g	235	233	0.00
36	E_g	235	233	0.00
37	E_u	3047	3015	125.45
37	E_u	3047	3015	125.45
38	E_u	3028	2996	1.00
38	E_u	3028	2996	1.00
39	E_u	2967	2937	52.98
39	E_u	2967	2937	52.98
40	E_u	1474	1458	16.05
40	E_u	1474	1458	16.06
41	E_u	1451	1436	0.57
41	E_u	1451	1436	0.57
42	E_u	1364	1350	19.49
42	E_u	1364	1350	19.49
43	E_u	1173	1161	5.53
43	E_u	1173	1161	5.53
44	E_u	984	974	0.23
44	E_u	984	974	0.23
45	E_u	916	906	1.41
45	E_u	916	906	1.41
46	E_u	375	371	0.02
46	E_u	375	371	0.02
47	E_u	288	285	0.00
47	E_u	288	285	0.00
48	E_u	252	249	0.01
48	E_u	252	249	0.01

Unscaled Zero Point Vibrational Energy (zpe) 52135.0 cm^-1
Scaled (by 0.9896) Zero Point Vibrational Energy (zpe) 51592.8 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 PBEPBEultrafine/6-311G*

A	B	C
0.07698	0.05464	0.05464

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

Geometric Data calculated at PBEPBEultrafine/6-311G*

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.796
C2	0.000	0.000	-0.796
C3	0.000	1.437	1.362
C4	-1.245	-0.719	1.362
C5	1.245	-0.719	1.362
C6	0.000	-1.437	-1.362
C7	-1.245	0.719	-1.362
C8	1.245	0.719	-1.362
H9	0.000	1.404	2.464
H10	-0.891	2.008	1.058
H11	0.891	2.008	1.058
H12	-1.216	-0.702	2.464
H13	-1.294	-1.775	1.058
H14	-2.184	-0.233	1.058
H15	1.216	-0.702	2.464
H16	2.184	-0.233	1.058
H17	1.294	-1.775	1.058
H18	0.000	-1.404	-2.464
H19	-0.891	-2.008	-1.058
H20	0.891	-2.008	-1.058
H21	-1.216	0.702	-2.464
H22	-1.294	1.775	-1.058
H23	-2.184	0.233	-1.058
H24	1.216	0.702	-2.464
H25	2.184	0.233	-1.058
H26	1.294	1.775	-1.058

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19	H20	H21	H22	H23	H24	H25	H26
C1		1.5929	1.5445	1.5445	1.5445	2.5932	2.5932	2.5932	2.1795	2.2122	2.2122	2.1795	2.2122	2.2122	2.1795	2.2122	2.2122	3.5495	2.8749	2.8749	3.5495	2.8749	2.8749	3.5495	2.8749	2.8749
C2	1.5929		2.5932	2.5932	2.5932	1.5445	1.5445	1.5445	3.5495	2.8749	2.8749	3.5495	2.8749	2.8749	3.5495	2.8749	2.8749	2.1795	2.2122	2.2122	2.1795	2.2122	2.2122	2.1795	2.2122	2.2122
C3	1.5445	2.5932		2.4894	2.4894	3.9602	3.0800	3.0800	1.1022	1.1006	1.1006	2.6958	3.4765	2.7663	2.6958	2.7663	3.4765	4.7653	4.3036	4.3036	4.0811	2.7651	3.4756	4.0811	3.4756	2.7651
C4	1.5445	2.5932	2.4894		2.4894	3.0800	3.0800	3.9602	2.6958	2.7663	3.4765	1.1022	1.1006	1.1006	2.6958	3.4765	2.7663	4.0811	2.7651	3.4756	4.0811	3.4756	2.7651	4.7653	4.3036	4.3036
C5	1.5445	2.5932	2.4894	2.4894		3.0800	3.9602	3.0800	2.6958	3.4765	2.7663	2.6958	2.7663	3.4765	1.1022	1.1006	1.1006	4.0811	3.4756	2.7651	4.7653	4.3036	4.3036	4.0811	2.7651	3.4756
C6	2.5932	1.5445	3.9602	3.0800	3.0800		2.4894	2.4894	4.7653	4.3036	4.3036	4.0811	2.7651	3.4756	4.0811	3.4756	2.7651	1.1022	1.1006	1.1006	2.6958	3.4765	2.7663	2.6958	2.7663	3.4765
C7	2.5932	1.5445	3.0800	3.0800	3.9602	2.4894		2.4894	4.0811	2.7651	3.4756	4.0811	3.4756	2.7651	4.7653	4.3036	4.3036	2.6958	2.7663	3.4765	1.1022	1.1006	1.1006	2.6958	3.4765	2.7663
C8	2.5932	1.5445	3.0800	3.9602	3.0800	2.4894	2.4894		4.0811	3.4756	2.7651	4.7653	4.3036	4.3036	4.0811	2.7651	3.4756	2.6958	3.4765	2.7663	2.6958	2.7663	3.4765	1.1022	1.1006	1.1006
H9	2.1795	3.5495	1.1022	2.6958	2.6958	4.7653	4.0811	4.0811		1.7703	1.7703	2.4312	3.7088	3.0699	2.4312	3.0699	3.7088	5.6711	4.9837	4.9837	5.1236	3.7704	4.3066	5.1236	4.3066	3.7704
H10	2.2122	2.8749	1.1006	2.7663	3.4765	4.3036	2.7651	3.4756	1.7703		1.7812	3.0699	3.8047	2.5874	3.7088	3.8047	4.3686	4.9837	4.5396	4.8765	3.7704	2.1670	3.0503	4.3066	4.1335	3.0503
H11	2.2122	2.8749	1.1006	3.4765	2.7663	4.3036	3.4756	2.7651	1.7703	1.7812		3.7088	4.3686	3.8047	3.0699	2.5874	3.8047	4.9837	4.8765	4.5396	4.3066	3.0503	4.1335	3.7704	3.0503	2.1670
H12	2.1795	3.5495	2.6958	1.1022	2.6958	4.0811	4.0811	4.7653	2.4312	3.0699	3.7088		1.7703	1.7703	2.4312	3.7088	3.0699	5.1236	3.7704	4.3066	5.1236	4.3066	3.7704	5.6711	4.9837	4.9837
H13	2.2122	2.8749	3.4765	1.1006	2.7663	2.7651	3.4756	4.3036	3.7088	3.8047	4.3686	1.7703		1.7812	3.0699	3.8047	2.5874	3.7704	2.1670	3.0503	4.3066	4.1335	3.0503	4.9837	4.5396	4.8765
H14	2.2122	2.8749	2.7663	1.1006	3.4765	3.4756	2.7651	4.3036	3.0699	2.5874	3.8047	1.7703	1.7812		3.7088	4.3686	3.8047	4.3066	3.0503	4.1335	3.7704	3.0503	2.1670	4.9837	4.8765	4.5396
H15	2.1795	3.5495	2.6958	2.6958	1.1022	4.0811	4.7653	4.0811	2.4312	3.7088	3.0699	2.4312	3.0699	3.7088		1.7703	1.7703	5.1236	4.3066	3.7704	5.6711	4.9837	4.9837	5.1236	3.7704	4.3066
H16	2.2122	2.8749	2.7663	3.4765	1.1006	3.4756	4.3036	2.7651	3.0699	3.8047	2.5874	3.7088	3.8047	4.3686	1.7703		1.7812	4.3066	4.1335	3.0503	4.9837	4.5396	4.8765	3.7704	2.1670	3.0503
H17	2.2122	2.8749	3.4765	2.7663	1.1006	2.7651	4.3036	3.4756	3.7088	4.3686	3.8047	3.0699	2.5874	3.8047	1.7703	1.7812		3.7704	3.0503	2.1670	4.9837	4.8765	4.5396	4.3066	3.0503	4.1335
H18	3.5495	2.1795	4.7653	4.0811	4.0811	1.1022	2.6958	2.6958	5.6711	4.9837	4.9837	5.1236	3.7704	4.3066	5.1236	4.3066	3.7704		1.7703	1.7703	2.4312	3.7088	3.0699	2.4312	3.0699	3.7088
H19	2.8749	2.2122	4.3036	2.7651	3.4756	1.1006	2.7663	3.4765	4.9837	4.5396	4.8765	3.7704	2.1670	3.0503	4.3066	4.1335	3.0503	1.7703		1.7812	3.0699	3.8047	2.5874	3.7088	3.8047	4.3686
H20	2.8749	2.2122	4.3036	3.4756	2.7651	1.1006	3.4765	2.7663	4.9837	4.8765	4.5396	4.3066	3.0503	4.1335	3.7704	3.0503	2.1670	1.7703	1.7812		3.7088	4.3686	3.8047	3.0699	2.5874	3.8047
H21	3.5495	2.1795	4.0811	4.0811	4.7653	2.6958	1.1022	2.6958	5.1236	3.7704	4.3066	5.1236	4.3066	3.7704	5.6711	4.9837	4.9837	2.4312	3.0699	3.7088		1.7703	1.7703	2.4312	3.7088	3.0699
H22	2.8749	2.2122	2.7651	3.4756	4.3036	3.4765	1.1006	2.7663	3.7704	2.1670	3.0503	4.3066	4.1335	3.0503	4.9837	4.5396	4.8765	3.7088	3.8047	4.3686	1.7703		1.7812	3.0699	3.8047	2.5874
H23	2.8749	2.2122	3.4756	2.7651	4.3036	2.7663	1.1006	3.4765	4.3066	3.0503	4.1335	3.7704	3.0503	2.1670	4.9837	4.8765	4.5396	3.0699	2.5874	3.8047	1.7703	1.7812		3.7088	4.3686	3.8047
H24	3.5495	2.1795	4.0811	4.7653	4.0811	2.6958	2.6958	1.1022	5.1236	4.3066	3.7704	5.6711	4.9837	4.9837	5.1236	3.7704	4.3066	2.4312	3.7088	3.0699	2.4312	3.0699	3.7088		1.7703	1.7703
H25	2.8749	2.2122	3.4756	4.3036	2.7651	2.7663	3.4765	1.1006	4.3066	4.1335	3.0503	4.9837	4.5396	4.8765	3.7704	2.1670	3.0503	3.0699	3.8047	2.5874	3.7088	3.8047	4.3686	1.7703		1.7812
H26	2.8749	2.2122	2.7651	4.3036	3.4756	3.4765	2.7663	1.1006	3.7704	3.0503	2.1670	4.9837	4.8765	4.5396	4.3066	3.0503	4.1335	3.7088	4.3686	3.8047	3.0699	2.5874	3.8047	1.7703	1.7812

picture of tetramethylbutane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C6	111.482	C1	C2	C7	111.482
C1	C2	C8	111.482	C1	C3	H9	109.738
C1	C3	H10	112.427	C1	C3	H11	112.427
C1	C4	H12	109.738	C1	C4	H13	112.427
C1	C4	H14	112.427	C1	C5	H15	109.738
C1	C5	H16	112.427	C1	C5	H17	112.427
C2	C1	C3	111.482	C2	C1	C4	111.482
C2	C1	C5	111.482	C2	C6	H18	109.738
C2	C6	H19	112.427	C2	C6	H20	112.427
C2	C7	H21	109.738	C2	C7	H22	112.427
C2	C7	H23	112.427	C2	C8	H24	109.738
C2	C8	H25	112.427	C2	C8	H26	112.427
C3	C1	C4	107.388	C3	C1	C5	107.388
C4	C1	C5	107.388	C6	C2	C7	107.388
C6	C2	C8	107.388	C7	C2	C8	107.388
H9	C3	H10	106.962	H9	C3	H11	106.962
H10	C3	H11	108.036	H12	C4	H13	106.962
H12	C4	H14	106.962	H13	C4	H14	108.036
H15	C5	H16	106.962	H15	C5	H17	106.962
H16	C5	H17	108.036	H18	C6	H19	106.962
H18	C6	H20	106.962	H19	C6	H20	108.036
H21	C7	H22	106.962	H21	C7	H23	106.962
H22	C7	H23	108.036	H24	C8	H25	106.962
H24	C8	H26	106.962	H25	C8	H26	108.036

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.073
2	C	-0.073
3	C	-0.626
4	C	-0.626
5	C	-0.626
6	C	-0.626
7	C	-0.626
8	C	-0.626
9	H	0.214
10	H	0.218
11	H	0.218
12	H	0.214
13	H	0.218
14	H	0.218
15	H	0.214
16	H	0.218
17	H	0.218
18	H	0.214
19	H	0.218
20	H	0.218
21	H	0.214
22	H	0.218
23	H	0.218
24	H	0.214
25	H	0.218
26	H	0.218

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

	x	y	z	Total
	0.000	0.000	0.000	0.000
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-56.483	0.000	0.000
y	0.000	-56.483	0.000
z	0.000	0.000	-56.026

Traceless
	x	y	z
x	-0.228	0.000	0.000
y	0.000	-0.228	0.000
z	0.000	0.000	0.457

Polar
3z²-r²	0.913
x²-y²	0.000
xy	0.000
xz	0.000
yz	0.000

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

	x	y	z
x	13.669	0.000	0.000
y	0.000	13.669	0.000
z	0.000	0.000	14.897

<r²> (average value of r²) Å²

<r²>	303.529
(<r²>)^1/2	17.422

All results from a given calculation for (CH₃)₃CC(CH₃)₃ (tetramethylbutane)

using model chemistry: PBEPBEultrafine/6-311G*

States and conformations

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All results from a given calculation for (CH3)3CC(CH3)3 (tetramethylbutane)

using model chemistry: PBEPBEultrafine/6-311G*

States and conformations

All results from a given calculation for (CH₃)₃CC(CH₃)₃ (tetramethylbutane)