CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS	¹A^'
1	2	no	C1	¹A

Conformer 1 (CS)

Jump to S1C2

Energy calculated at PBEPBE/Def2TZVPP

	hartrees
Energy at 0K	-233.459133
Energy at 298.15K	-233.470091
HF Energy	-233.459133
Nuclear repulsion energy	198.634736

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 PBEPBE/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3696	3652	7.35
2	A'	3058	3021	36.04
3	A'	3049	3012	10.36
4	A'	3031	2994	53.54
5	A'	2978	2942	10.25
6	A'	2962	2926	29.96
7	A'	1463	1445	10.59
8	A'	1454	1436	3.82
9	A'	1432	1415	0.12
10	A'	1371	1354	4.22
11	A'	1351	1335	35.03
12	A'	1321	1305	21.98
13	A'	1186	1171	39.59
14	A'	1122	1108	52.62
15	A'	993	981	9.23
16	A'	900	889	9.09
17	A'	890	879	32.92
18	A'	736	727	2.60
19	A'	443	437	8.65
20	A'	400	395	0.34
21	A'	328	324	1.21
22	A'	262	259	0.09
23	A"	3055	3018	32.16
24	A"	3047	3011	6.00
25	A"	3025	2988	2.08
26	A"	2957	2921	18.79
27	A"	1446	1428	3.56
28	A"	1426	1409	0.14
29	A"	1420	1402	0.04
30	A"	1340	1324	18.32
31	A"	1217	1202	20.83
32	A"	1008	996	0.95
33	A"	923	912	0.00
34	A"	881	870	0.03
35	A"	449	444	10.27
36	A"	331	327	14.61
37	A"	283	279	54.73
38	A"	242	239	26.36
39	A"	204	201	0.93

Unscaled Zero Point Vibrational Energy (zpe) 28839.2 cm^-1
Scaled (by 0.9879) Zero Point Vibrational Energy (zpe) 28490.3 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 PBEPBE/Def2TZVPP

A	B	C
0.15595	0.15507	0.14957

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

Geometric Data calculated at PBEPBE/Def2TZVPP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.002	0.021	0.000
O2	-0.485	1.374	0.000
C3	1.523	0.141	0.000
C4	-0.485	-0.709	1.263
C5	-0.485	-0.709	-1.263
H6	-1.454	1.354	0.000
H7	1.993	-0.850	0.000
H8	1.858	0.690	-0.890
H9	1.858	0.690	0.890
H10	-0.094	-1.735	1.311
H11	-0.094	-1.735	-1.311
H12	-0.157	-0.168	2.160
H13	-1.584	-0.769	1.279
H14	-0.157	-0.168	-2.160
H15	-1.584	-0.769	-1.279

Atom - Atom Distances (Å)

	C1	O2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4367	1.5296	1.5365	1.5365	1.9705	2.1776	2.1683	2.1683	2.1936	2.1936	2.1734	2.1821	2.1734	2.1821
O2	1.4367		2.3561	2.4361	2.4361	0.9686	3.3304	2.5987	2.5987	3.3970	3.3970	2.6738	2.7269	2.6738	2.7269
C3	1.5296	2.3561		2.5197	2.5197	3.2138	1.0977	1.0978	1.0978	2.8026	2.8026	2.7533	3.4808	2.7533	3.4808
C4	1.5365	2.4361	2.5197		2.5253	2.6055	2.7852	3.4760	2.7549	1.0991	2.7980	1.0979	1.1006	3.4803	2.7696
C5	1.5365	2.4361	2.5197	2.5253		2.6055	2.7852	2.7549	3.4760	2.7980	1.0991	3.4803	2.7696	1.0979	1.1006
H6	1.9705	0.9686	3.2138	2.6055	2.6055		4.0915	3.4933	3.4933	3.6206	3.6206	2.9428	2.4818	2.9428	2.4818
H7	2.1776	3.3304	1.0977	2.7852	2.7852	4.0915		1.7837	1.7837	2.6193	2.6193	3.1232	3.8000	3.1232	3.8000
H8	2.1683	2.5987	1.0978	3.4760	2.7549	3.4933	1.7837		1.7795	3.8128	3.1420	3.7545	4.3223	2.5319	3.7591
H9	2.1683	2.5987	1.0978	2.7549	3.4760	3.4933	1.7837	1.7795		3.1420	3.8128	2.5319	3.7591	3.7545	4.3223
H10	2.1936	3.3970	2.8026	1.0991	2.7980	3.6206	2.6193	3.8128	3.1420		2.6218	1.7836	1.7759	3.8086	3.1400
H11	2.1936	3.3970	2.8026	2.7980	1.0991	3.6206	2.6193	3.1420	3.8128	2.6218		3.8086	3.1400	1.7836	1.7759
H12	2.1734	2.6738	2.7533	1.0979	3.4803	2.9428	3.1232	3.7545	2.5319	1.7836	3.8086		1.7814	4.3192	3.7711
H13	2.1821	2.7269	3.4808	1.1006	2.7696	2.4818	3.8000	4.3223	3.7591	1.7759	3.1400	1.7814		3.7711	2.5578
H14	2.1734	2.6738	2.7533	3.4803	1.0979	2.9428	3.1232	2.5319	3.7545	3.8086	1.7836	4.3192	3.7711		1.7814
H15	2.1821	2.7269	3.4808	2.7696	1.1006	2.4818	3.8000	3.7591	4.3223	3.1400	1.7759	3.7711	2.5578	1.7814

picture of Ethanol, 1,1-dimethyl- state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H2	33.655	C1	C5	H3	34.647
C1	C5	H4	34.737	C1	C9	H6	30.729
C1	C9	H7	66.042	C1	C9	H8	65.774
C1	C13	H10	66.392	C1	C13	H11	44.288
C1	C13	H12	65.601	C1	O15	H14	65.601
H2	C5	H3	56.744	H2	C5	H4	58.782
H3	C5	H4	59.927	C5	C1	C9	138.895
C5	C1	C13	94.687	C5	C1	O15	28.174
H6	C9	H7	96.245	H6	C9	H8	75.245
H7	C9	H8	60.078	C9	C1	C13	119.555
C9	C1	O15	166.964	H10	C13	H11	56.598
H10	C13	H12	60.185	H11	C13	H12	97.562
C13	C1	O15	71.757

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.276
2	O	-0.330
3	C	-0.239
4	C	-0.270
5	C	-0.270
6	H	0.173
7	H	0.068
8	H	0.080
9	H	0.080
10	H	0.065
11	H	0.065
12	H	0.088
13	H	0.063
14	H	0.088
15	H	0.063

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

	x	y	z	Total
	-0.741	-1.283	0.000	1.482
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-30.885	-1.309	0.000
y	-1.309	-36.197	0.000
z	0.000	0.000	-34.043

Traceless
	x	y	z
x	4.235	-1.309	0.000
y	-1.309	-3.733	0.000
z	0.000	0.000	-0.502

Polar
3z²-r²	-1.004
x²-y²	5.312
xy	-1.309
xz	0.000
yz	0.000

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

	x	y	z
x	8.871	0.098	0.000
y	0.098	8.267	0.000
z	0.000	0.000	8.683

<r²> (average value of r²) Å²

<r²>	126.569
(<r²>)^1/2	11.250

Conformer 2 (C1)

Jump to S1C1

Energy calculated at PBEPBE/Def2TZVPP

	hartrees
Energy at 0K	-233.459112
Energy at 298.15K	-233.470014
HF Energy	-233.459112
Nuclear repulsion energy	198.639527

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 PBEPBE/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3698	3654	7.46
2	A	3058	3021	36.60
3	A	3054	3017	32.86
4	A	3049	3012	10.17
5	A	3047	3010	5.14
6	A	3031	2994	53.63
7	A	3024	2987	2.41
8	A	2978	2942	9.64
9	A	2962	2926	30.07
10	A	2956	2921	18.67
11	A	1461	1443	10.59
12	A	1454	1436	4.03
13	A	1444	1426	3.51
14	A	1431	1413	0.23
15	A	1426	1409	0.11
16	A	1418	1401	0.07
17	A	1370	1353	3.95
18	A	1350	1334	35.99
19	A	1340	1324	18.53
20	A	1321	1305	22.57
21	A	1217	1202	20.67
22	A	1184	1170	40.28
23	A	1124	1110	52.92
24	A	1007	995	0.97
25	A	992	980	8.33
26	A	921	910	0.00
27	A	898	887	15.52
28	A	888	877	25.55
29	A	880	870	0.02
30	A	736	727	2.48
31	A	449	443	9.87
32	A	442	437	8.54
33	A	398	393	0.34
34	A	328	324	11.49
35	A	325	321	0.90
36	A	276	273	67.67
37	A	255	252	0.09
38	A	237	234	15.46
39	A	191	188	2.48

Unscaled Zero Point Vibrational Energy (zpe) 28808.1 cm^-1
Scaled (by 0.9879) Zero Point Vibrational Energy (zpe) 28459.6 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 PBEPBE/Def2TZVPP

A	B	C
0.15598	0.15502	0.14960

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

Geometric Data calculated at PBEPBE/Def2TZVPP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.006	-0.000	0.013
H2	1.747	1.277	-0.233
H3	0.204	2.160	-0.105
H4	0.635	1.316	-1.616
C5	0.684	1.263	-0.520
H6	-1.984	0.889	0.075
H7	-1.984	-0.890	0.075
H8	-1.636	-0.000	-1.432
C9	-1.494	-0.000	-0.343
H10	0.205	-2.160	-0.105
H11	1.747	-1.277	-0.233
H12	0.635	-1.316	-1.617
C13	0.684	-1.263	-0.520
H14	0.965	0.000	1.732
O15	0.032	-0.000	1.459

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	H12	C13	H14	O15
C1		2.1824	2.1735	2.1902	1.5348	2.1696	2.1696	2.1784	1.5300	2.1735	2.1824	2.1902	1.5348	1.9740	1.4467
H2	2.1824		1.7820	1.7758	1.1012	3.7632	4.3249	3.8095	3.4849	3.7695	2.5539	3.1423	2.7687	2.4699	2.7264
H3	2.1735	1.7820		1.7843	1.0982	2.5366	3.7577	3.1328	2.7580	4.3202	3.7695	3.8147	3.4817	2.9355	2.6724
H4	2.1902	1.7758	1.7843		1.0993	3.1460	3.8182	2.6308	2.8076	3.8147	3.1423	2.6314	2.8032	3.6126	3.3992
C5	1.5348	1.1012	1.0982	1.0993		2.7583	3.4791	2.7946	2.5237	3.4817	2.7687	2.8032	2.5268	2.5969	2.4365
H6	2.1696	3.7632	2.5366	3.1460	2.7583		1.7791	1.7838	1.0981	3.7577	4.3249	3.8182	3.4790	3.4975	2.6025
H7	2.1696	4.3249	3.7577	3.8182	3.4791	1.7791		1.7838	1.0981	2.5366	3.7632	3.1459	2.7583	3.4976	2.6025
H8	2.1784	3.8095	3.1328	2.6308	2.7946	1.7838	1.7838		1.0980	3.1329	3.8095	2.6308	2.7947	4.0957	3.3380
C9	1.5300	3.4849	2.7580	2.8076	2.5237	1.0981	1.0981	1.0980		2.7580	3.4849	2.8076	2.5237	3.2174	2.3618
H10	2.1735	3.7695	4.3202	3.8147	3.4817	3.7577	2.5366	3.1329	2.7580		1.7820	1.7843	1.0982	2.9355	2.6724
H11	2.1824	2.5539	3.7695	3.1423	2.7687	4.3249	3.7632	3.8095	3.4849	1.7820		1.7758	1.1012	2.4699	2.7264
H12	2.1902	3.1423	3.8147	2.6314	2.8032	3.8182	3.1459	2.6308	2.8076	1.7843	1.7758		1.0993	3.6126	3.3992
C13	1.5348	2.7687	3.4817	2.8032	2.5268	3.4790	2.7583	2.7947	2.5237	1.0982	1.1012	1.0993		2.5968	2.4365
H14	1.9740	2.4699	2.9355	3.6126	2.5969	3.4975	3.4976	4.0957	3.2174	2.9355	2.4699	3.6126	2.5968		0.9718
O15	1.4467	2.7264	2.6724	3.3992	2.4365	2.6025	2.6025	3.3380	2.3618	2.6724	2.7264	3.3992	2.4365	0.9718

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

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H2	110.701	C1	C5	H3	110.178
C1	C5	H4	111.431	C1	C9	H6	110.200
C1	C9	H7	110.200	C1	C9	H8	110.910
C1	C13	H10	110.178	C1	C13	H11	110.701
C1	C13	H12	111.431	C1	O15	H14	107.790
H2	C5	H3	108.237	H2	C5	H4	107.609
H3	C5	H4	108.581	C5	C1	C9	110.865
C5	C1	C13	110.815	C5	C1	O15	109.577
H6	C9	H7	108.202	H6	C9	H8	108.630
H7	C9	H8	108.630	C9	C1	C13	110.865
C9	C1	O15	104.975	H10	C13	H11	108.237
H10	C13	H12	108.580	H11	C13	H12	107.609
C13	C1	O15	109.577

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.277
2	H	0.062
3	H	0.088
4	H	0.065
5	C	-0.270
6	H	0.080
7	H	0.080
8	H	0.067
9	C	-0.239
10	H	0.088
11	H	0.062
12	H	0.065
13	C	-0.270
14	H	0.173
15	O	-0.330

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

	x	y	z	Total
	1.113	0.000	-0.975	1.480
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.230	0.000	2.655
y	0.000	-34.050	0.000
z	2.655	0.000	-34.848

Traceless
	x	y	z
x	2.219	0.000	2.655
y	0.000	-0.511	0.000
z	2.655	0.000	-1.708

Polar
3z²-r²	-3.417
x²-y²	1.820
xy	0.000
xz	2.655
yz	0.000

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

	x	y	z
x	8.870	0.000	0.105
y	0.000	8.682	0.000
z	0.105	0.000	8.268

<r²> (average value of r²) Å²

<r²>	126.563
(<r²>)^1/2	11.250

All results from a given calculation for C₄H₁₀O (Ethanol, 1,1-dimethyl-)

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

	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 C4H10O (Ethanol, 1,1-dimethyl-)

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for C₄H₁₀O (Ethanol, 1,1-dimethyl-)