CCCBDB calculation results Page

using model chemistry: mPW1PW91/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 mPW1PW91/aug-cc-pVDZ

Rotational Constants (cm^-1) from geometry optimized at mPW1PW91/aug-cc-pVDZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at mPW1PW91/aug-cc-pVDZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at mPW1PW91/aug-cc-pVDZ

	hartrees
Energy at 0K	-233.650813
Energy at 298.15K	-233.661953
Nuclear repulsion energy	199.535328

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 mPW1PW91/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3864	3703	15.89
2	A	3156	3024	47.63
3	A	3155	3024	34.67
4	A	3149	3017	4.05
5	A	3148	3016	6.23
6	A	3130	3000	57.46
7	A	3123	2993	2.28
8	A	3065	2937	9.88
9	A	3050	2923	30.43
10	A	3045	2918	18.87
11	A	1499	1437	9.45
12	A	1491	1429	3.03
13	A	1479	1417	2.59
14	A	1465	1404	0.08
15	A	1461	1400	0.07
16	A	1451	1390	0.05
17	A	1412	1353	7.58
18	A	1398	1340	39.39
19	A	1383	1325	22.78
20	A	1356	1299	19.77
21	A	1266	1213	17.08
22	A	1235	1184	54.46
23	A	1163	1115	53.77
24	A	1039	995	0.83
25	A	1024	982	9.11
26	A	948	908	0.00
27	A	945	905	32.38
28	A	928	889	1.73
29	A	915	876	0.20
30	A	766	734	2.56
31	A	467	448	8.87
32	A	461	442	8.54
33	A	416	399	0.43
34	A	342	328	9.52
35	A	341	326	1.20
36	A	290	278	77.82
37	A	267	256	0.10
38	A	248	238	14.26
39	A	186	178	3.30

Unscaled Zero Point Vibrational Energy (zpe) 29763.4 cm^-1
Scaled (by 0.9583) Zero Point Vibrational Energy (zpe) 28522.3 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 mPW1PW91/aug-cc-pVDZ

A	B	C
0.15758	0.15659	0.15077

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

Geometric Data calculated at mPW1PW91/aug-cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.006	-0.000	0.014
H2	1.743	1.272	-0.223
H3	0.203	2.154	-0.101
H4	0.636	1.306	-1.607
C5	0.683	1.258	-0.512
H6	-1.977	0.886	0.066
H7	-1.976	-0.890	0.065
H8	-1.617	-0.001	-1.436
C9	-1.484	-0.001	-0.348
H10	0.207	-2.154	-0.101
H11	1.745	-1.269	-0.223
H12	0.638	-1.305	-1.607
C13	0.685	-1.257	-0.512
H14	0.943	0.001	1.730
O15	0.024	-0.000	1.448

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	H12	C13	H14	O15
C1		2.1754	2.1672	2.1789	1.5274	2.1623	2.1623	2.1681	1.5223	2.1672	2.1754	2.1789	1.5274	1.9608	1.4339
H2	2.1754		1.7788	1.7732	1.0990	3.7513	4.3112	3.7927	3.4717	3.7564	2.5411	3.1277	2.7565	2.4638	2.7138
H3	2.1672	1.7788		1.7815	1.0962	2.5275	3.7470	3.1206	2.7481	4.3077	3.7564	3.7978	3.4689	2.9223	2.6594
H4	2.1789	1.7732	1.7815		1.0976	3.1312	3.8001	2.6105	2.7914	3.7978	3.1270	2.6115	2.7876	3.5970	3.3787
C5	1.5274	1.0990	1.0962	1.0976		2.7473	3.4661	2.7801	2.5117	3.4689	2.7562	2.7879	2.5145	2.5836	2.4201
H6	2.1623	3.7513	2.5275	3.1312	2.7473		1.7762	1.7812	1.0962	3.7470	4.3112	3.8001	3.4661	3.4762	2.5885
H7	2.1623	4.3112	3.7470	3.8001	3.4661	1.7762		1.7812	1.0962	2.5276	3.7514	3.1305	2.7471	3.4764	2.5888
H8	2.1681	3.7927	3.1206	2.6105	2.7801	1.7812	1.7812		1.0966	3.1214	3.7928	2.6106	2.7805	4.0720	3.3182
C9	1.5223	3.4717	2.7481	2.7914	2.5117	1.0962	1.0962	1.0966		2.7484	3.4717	2.7912	2.5117	3.1953	2.3448
H10	2.1672	3.7564	4.3077	3.7978	3.4689	3.7470	2.5276	3.1214	2.7484		1.7788	1.7815	1.0962	2.9219	2.6592
H11	2.1754	2.5411	3.7564	3.1270	2.7562	4.3112	3.7514	3.7928	3.4717	1.7788		1.7732	1.0990	2.4640	2.7140
H12	2.1789	3.1277	3.7978	2.6115	2.7879	3.8001	3.1305	2.6106	2.7912	1.7815	1.7732		1.0976	3.5971	3.3786
C13	1.5274	2.7565	3.4689	2.7876	2.5145	3.4661	2.7471	2.7805	2.5117	1.0962	1.0990	1.0976		2.5836	2.4201
H14	1.9608	2.4638	2.9223	3.5970	2.5836	3.4762	3.4764	4.0720	3.1953	2.9219	2.4640	3.5971	2.5836		0.9617
O15	1.4339	2.7138	2.6594	3.3787	2.4201	2.5885	2.5888	3.3182	2.3448	2.6592	2.7140	3.3786	2.4201	0.9617

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	110.788	C1	C5	H3	110.302
C1	C5	H4	111.149	C1	C9	H6	110.276
C1	C9	H7	110.279	C1	C9	H8	110.715
C1	C13	H10	110.303	C1	C13	H11	110.788
C1	C13	H12	111.152	C1	O15	H14	108.257
H2	C5	H3	108.252	H2	C5	H4	107.653
H3	C5	H4	108.595	C5	C1	C9	110.892
C5	C1	C13	110.798	C5	C1	O15	109.579
H6	C9	H7	108.230	H6	C9	H8	108.638
H7	C9	H8	108.638	C9	C1	C13	110.895
C9	C1	O15	104.931	H10	C13	H11	108.251
H10	C13	H12	108.593	H11	C13	H12	107.652
C13	C1	O15	109.578

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-2.040
2	H	-0.149
3	H	-0.069
4	H	-0.037
5	C	1.092
6	H	-0.086
7	H	-0.086
8	H	-0.005
9	C	0.898
10	H	-0.069
11	H	-0.149
12	H	-0.037
13	C	1.092
14	H	0.077
15	O	-0.435

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

	x	y	z	Total
	1.147	0.001	-1.100	1.589
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-31.859	0.001	2.707
y	0.001	-33.722	0.003
z	2.707	0.003	-34.794

Traceless
	x	y	z
x	2.399	0.001	2.707
y	0.001	-0.395	0.003
z	2.707	0.003	-2.004

Polar
3z²-r²	-4.007
x²-y²	1.863
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	8.725	0.000	0.069
y	0.000	8.632	0.000
z	0.069	0.000	8.247

<r²> (average value of r²) Å²

<r²>	125.486
(<r²>)^1/2	11.202

	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: mPW1PW91/aug-cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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