CCCBDB calculation results Page

using model chemistry: mPW1PW91/6-31G**

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 mPW1PW91/6-31G**

Rotational Constants (cm^-1) from geometry optimized at mPW1PW91/6-31G**
See section I.F.4 to change rotational constant units

Geometric Data calculated at mPW1PW91/6-31G**

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at mPW1PW91/6-31G**

	hartrees
Energy at 0K	-233.629079
Energy at 298.15K	-233.640272
Nuclear repulsion energy	199.817924

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 mPW1PW91/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3872	3685	8.98
2	A	3170	3016	45.93
3	A	3168	3014	31.80
4	A	3162	3009	5.71
5	A	3161	3008	5.26
6	A	3142	2989	54.73
7	A	3135	2983	2.92
8	A	3079	2930	9.13
9	A	3063	2914	29.99
10	A	3058	2910	17.41
11	A	1533	1459	7.20
12	A	1523	1449	4.35
13	A	1513	1440	2.00
14	A	1499	1426	0.04
15	A	1495	1423	0.04
16	A	1486	1414	0.03
17	A	1438	1368	5.10
18	A	1423	1354	35.84
19	A	1411	1342	17.90
20	A	1379	1312	25.11
21	A	1278	1216	24.83
22	A	1266	1204	60.99
23	A	1175	1118	61.58
24	A	1052	1001	1.40
25	A	1035	985	10.51
26	A	964	917	31.44
27	A	959	912	0.05
28	A	935	890	0.67
29	A	922	877	0.16
30	A	766	729	1.78
31	A	467	444	12.70
32	A	460	438	9.24
33	A	411	391	0.45
34	A	341	324	20.09
35	A	338	321	1.11
36	A	311	296	89.73
37	A	274	261	0.06
38	A	262	250	2.62
39	A	206	196	2.52

Unscaled Zero Point Vibrational Energy (zpe) 30065.6 cm^-1
Scaled (by 0.9515) Zero Point Vibrational Energy (zpe) 28607.4 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 mPW1PW91/6-31G**

A	B	C
0.15796	0.15713	0.15078

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

Geometric Data calculated at mPW1PW91/6-31G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.005	-0.000	0.018
H2	1.739	1.275	-0.219
H3	0.204	2.151	-0.093
H4	0.638	1.317	-1.599
C5	0.682	1.260	-0.507
H6	-1.977	0.878	0.057
H7	-1.970	-0.891	0.054
H8	-1.611	-0.003	-1.440
C9	-1.482	-0.005	-0.356
H10	0.223	-2.149	-0.087
H11	1.749	-1.260	-0.226
H12	0.639	-1.317	-1.598
C13	0.690	-1.256	-0.508
H14	0.936	0.003	1.719
O15	0.014	-0.000	1.444

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	H12	C13	H14	O15
C1		2.1736	2.1635	2.1816	1.5288	2.1583	2.1584	2.1691	1.5231	2.1636	2.1736	2.1816	1.5288	1.9448	1.4263
H2	2.1736		1.7718	1.7660	1.0955	3.7470	4.3047	3.7881	3.4685	3.7474	2.5354	3.1358	2.7552	2.4535	2.7141
H3	2.1635	1.7718		1.7750	1.0924	2.5291	3.7420	3.1219	2.7484	4.2996	3.7468	3.8049	3.4660	2.9042	2.6502
H4	2.1816	1.7660	1.7750		1.0935	3.1255	3.7959	2.6121	2.7897	3.8038	3.1238	2.6334	2.7949	3.5811	3.3734
C5	1.5288	1.0955	1.0924	1.0935		2.7451	3.4617	2.7796	2.5113	3.4659	2.7513	2.7988	2.5163	2.5700	2.4173
H6	2.1583	3.7470	2.5291	3.1255	2.7451		1.7691	1.7753	1.0923	3.7441	4.3046	3.7940	3.4617	3.4660	2.5800
H7	2.1584	4.3047	3.7420	3.7959	3.4617	1.7691		1.7752	1.0923	2.5321	3.7482	3.1173	2.7437	3.4675	2.5817
H8	2.1691	3.7881	3.1219	2.6121	2.7796	1.7753	1.7752		1.0925	3.1307	3.7874	2.6099	2.7813	4.0587	3.3106
C9	1.5231	3.4685	2.7484	2.7897	2.5113	1.0923	1.0923	1.0925		2.7526	3.4686	2.7860	2.5114	3.1863	2.3400
H10	2.1636	3.7474	4.2996	3.8038	3.4659	3.7441	2.5321	3.1307	2.7526		1.7718	1.7750	1.0924	2.8985	2.6465
H11	2.1736	2.5354	3.7468	3.1238	2.7513	4.3046	3.7482	3.7874	3.4686	1.7718		1.7660	1.0955	2.4579	2.7179
H12	2.1816	3.1358	3.8049	2.6334	2.7988	3.7940	3.1173	2.6099	2.7860	1.7750	1.7660		1.0935	3.5829	3.3732
C13	1.5288	2.7552	3.4660	2.7949	2.5163	3.4617	2.7437	2.7813	2.5114	1.0924	1.0955	1.0935		2.5701	2.4173
H14	1.9448	2.4535	2.9042	3.5811	2.5700	3.4660	3.4675	4.0587	3.1863	2.8985	2.4579	3.5829	2.5701		0.9625
O15	1.4263	2.7141	2.6502	3.3734	2.4173	2.5800	2.5817	3.3106	2.3400	2.6465	2.7179	3.3732	2.4173	0.9625

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	110.761	C1	C5	H3	110.145
C1	C5	H4	111.523	C1	C9	H6	110.133
C1	C9	H7	110.139	C1	C9	H8	110.982
C1	C13	H10	110.148	C1	C13	H11	110.755
C1	C13	H12	111.526	C1	O15	H14	107.405
H2	C5	H3	108.148	H2	C5	H4	107.567
H3	C5	H4	108.586	C5	C1	C9	110.746
C5	C1	C13	110.773	C5	C1	O15	109.725
H6	C9	H7	108.143	H6	C9	H8	108.688
H7	C9	H8	108.687	C9	C1	C13	110.755
C9	C1	O15	104.960	H10	C13	H11	108.148
H10	C13	H12	108.590	H11	C13	H12	107.563
C13	C1	O15	109.723

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G** Charges (e)

Number	Element	Mulliken
1	C	0.203
2	H	0.114
3	H	0.141
4	H	0.127
5	C	-0.380
6	H	0.139
7	H	0.139
8	H	0.123
9	C	-0.367
10	H	0.141
11	H	0.114
12	H	0.127
13	C	-0.380
14	H	0.311
15	O	-0.552

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

	x	y	z	Total
	1.207	0.004	-0.903	1.507
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-31.102	0.005	2.799
y	0.005	-32.854	0.009
z	2.799	0.009	-33.735

Traceless
	x	y	z
x	2.192	0.005	2.799
y	0.005	-0.436	0.009
z	2.799	0.009	-1.756

Polar
3z²-r²	-3.513
x²-y²	1.752
xy	0.005
xz	2.799
yz	0.009

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

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	124.698
(<r²>)^1/2	11.167

	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: mPW1PW91/6-31G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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