CCCBDB calculation results Page

using model chemistry: B3PW91/aug-cc-pVDZ

States and conformations

State	Conformation	minimum conformation	conformer description	state description
1	2	yes	C1	¹A

State

Conformation

minimum conformation

conformer description

state description

yes

¹A

Conformer 1 (CS)

Jump to S1C2

Vibrational Frequencies calculated at B3PW91/aug-cc-pVDZ

Rotational Constants (cm^-1) from geometry optimized at B3PW91/aug-cc-pVDZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at B3PW91/aug-cc-pVDZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3PW91/aug-cc-pVDZ

	hartrees
Energy at 0K	-233.622870
Energy at 298.15K	-233.633978
Nuclear repulsion energy	199.150088

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 B3PW91/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3831	3696	14.05
2	A	3138	3026	47.87
3	A	3137	3026	35.19
4	A	3130	3020	4.52
5	A	3129	3019	6.42
6	A	3112	3002	58.19
7	A	3105	2995	2.19
8	A	3049	2941	9.95
9	A	3034	2927	30.89
10	A	3029	2922	19.20
11	A	1491	1438	9.30
12	A	1483	1431	3.19
13	A	1471	1419	2.71
14	A	1458	1406	0.09
15	A	1454	1402	0.06
16	A	1444	1393	0.05
17	A	1404	1354	6.13
18	A	1389	1340	38.37
19	A	1375	1326	21.28
20	A	1348	1301	20.68
21	A	1256	1212	17.79
22	A	1223	1180	51.86
23	A	1156	1115	52.82
24	A	1032	996	0.87
25	A	1018	982	8.96
26	A	943	910	0.00
27	A	933	900	32.46
28	A	921	888	3.46
29	A	908	876	0.13
30	A	759	732	2.64
31	A	465	448	8.48
32	A	459	443	8.42
33	A	415	400	0.44
34	A	341	328	9.10
35	A	339	327	1.19
36	A	288	278	77.33
37	A	266	256	0.10
38	A	247	238	13.91
39	A	185	179	3.43

Unscaled Zero Point Vibrational Energy (zpe) 29582.5 cm^-1
Scaled (by 0.9646) Zero Point Vibrational Energy (zpe) 28535.3 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 B3PW91/aug-cc-pVDZ

A	B	C
0.15696	0.15596	0.15017

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

Geometric Data calculated at B3PW91/aug-cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.006	-0.000	0.013
H2	1.746	1.275	-0.219
H3	0.204	2.158	-0.102
H4	0.642	1.310	-1.608
C5	0.685	1.260	-0.511
H6	-1.981	0.887	0.061
H7	-1.979	-0.891	0.061
H8	-1.618	-0.001	-1.442
C9	-1.486	-0.001	-0.351
H10	0.208	-2.157	-0.102
H11	1.749	-1.271	-0.220
H12	0.644	-1.308	-1.609
C13	0.688	-1.259	-0.511
H14	0.941	0.001	1.736
O15	0.020	-0.000	1.451

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	H12	C13	H14	O15
C1		2.1792	2.1710	2.1827	1.5301	2.1661	2.1661	2.1718	1.5248	2.1710	2.1792	2.1827	1.5301	1.9656	1.4382
H2	2.1792		1.7809	1.7752	1.1005	3.7580	4.3187	3.8003	3.4779	3.7631	2.5466	3.1339	2.7618	2.4686	2.7194
H3	2.1710	1.7809		1.7836	1.0977	2.5329	3.7536	3.1266	2.7533	4.3152	3.7630	3.8052	3.4751	2.9280	2.6650
H4	2.1827	1.7752	1.7836		1.0991	3.1381	3.8080	2.6180	2.7978	3.8051	3.1331	2.6181	2.7934	3.6038	3.3858
C5	1.5301	1.1005	1.0977	1.0991		2.7528	3.4724	2.7862	2.5166	3.4751	2.7615	2.7937	2.5194	2.5888	2.4254
H6	2.1661	3.7580	2.5329	3.1381	2.7528		1.7783	1.7832	1.0976	3.7536	4.3187	3.8080	3.4723	3.4824	2.5929
H7	2.1661	4.3187	3.7536	3.8080	3.4724	1.7783		1.7832	1.0976	2.5330	3.7580	3.1373	2.7526	3.4827	2.5932
H8	2.1718	3.8003	3.1266	2.6180	2.7862	1.7832	1.7832		1.0981	3.1276	3.8005	2.6181	2.7866	4.0798	3.3244
C9	1.5248	3.4779	2.7533	2.7978	2.5166	1.0976	1.0976	1.0981		2.7537	3.4779	2.7976	2.5167	3.2012	2.3491
H10	2.1710	3.7631	4.3152	3.8051	3.4751	3.7536	2.5330	3.1276	2.7537		1.7809	1.7836	1.0977	2.9275	2.6647
H11	2.1792	2.5466	3.7630	3.1331	2.7615	4.3187	3.7580	3.8005	3.4779	1.7809		1.7752	1.1005	2.4688	2.7196
H12	2.1827	3.1339	3.8052	2.6181	2.7937	3.8080	3.1373	2.6181	2.7976	1.7836	1.7752		1.0991	3.6039	3.3857
C13	1.5301	2.7618	3.4751	2.7934	2.5194	3.4723	2.7526	2.7866	2.5167	1.0977	1.1005	1.0991		2.5887	2.4254
H14	1.9656	2.4686	2.9280	3.6038	2.5888	3.4824	3.4827	4.0798	3.2012	2.9275	2.4688	3.6039	2.5887		0.9639
O15	1.4382	2.7194	2.6650	3.3858	2.4254	2.5929	2.5932	3.3244	2.3491	2.6647	2.7196	3.3857	2.4254	0.9639

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	110.813	C1	C5	H3	110.335
C1	C5	H4	111.174	C1	C9	H6	110.310
C1	C9	H7	110.313	C1	C9	H8	110.736
C1	C13	H10	110.336	C1	C13	H11	110.813
C1	C13	H12	111.177	C1	O15	H14	108.204
H2	C5	H3	108.227	H2	C5	H4	107.622
H3	C5	H4	108.565	C5	C1	C9	110.933
C5	C1	C13	110.829	C5	C1	O15	109.555
H6	C9	H7	108.199	H6	C9	H8	108.607
H7	C9	H8	108.607	C9	C1	C13	110.936
C9	C1	O15	104.857	H10	C13	H11	108.225
H10	C13	H12	108.564	H11	C13	H12	107.621
C13	C1	O15	109.555

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-1.951
2	H	-0.175
3	H	-0.096
4	H	-0.063
5	C	1.143
6	H	-0.112
7	H	-0.112
8	H	-0.031
9	C	0.939
10	H	-0.096
11	H	-0.175
12	H	-0.064
13	C	1.143
14	H	0.067
15	O	-0.416

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

	x	y	z	Total
	1.143	0.001	-1.099	1.586
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-31.891	0.001	2.707
y	0.001	-33.740	0.003
z	2.707	0.003	-34.803

Traceless
	x	y	z
x	2.381	0.001	2.707
y	0.001	-0.394	0.003
z	2.707	0.003	-1.987

Polar
3z²-r²	-3.975
x²-y²	1.850
xy	0.001
xz	2.707
yz	0.003

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

	x	y	z
x	8.810	0.002	0.073
y	0.002	8.716	-0.001
z	0.073	-0.001	8.332

<r²> (average value of r²) Å²

<r²>	125.909
(<r²>)^1/2	11.221

	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: B3PW91/aug-cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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