CCCBDB calculation results Page

using model chemistry: B3PW91/6-31+G**

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 B3PW91/6-31+G**

Rotational Constants (cm^-1) from geometry optimized at B3PW91/6-31+G**
See section I.F.4 to change rotational constant units

Geometric Data calculated at B3PW91/6-31+G**

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3PW91/6-31+G**

	hartrees
Energy at 0K	-233.613736
Energy at 298.15K	-233.624854
Nuclear repulsion energy	199.246063

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 B3PW91/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3845	3692	14.88
2	A	3146	3020	47.96
3	A	3145	3019	33.13
4	A	3138	3013	5.48
5	A	3137	3012	6.45
6	A	3119	2994	56.83
7	A	3112	2988	3.13
8	A	3058	2936	11.06
9	A	3042	2921	35.47
10	A	3037	2916	22.40
11	A	1516	1456	11.04
12	A	1506	1446	5.37
13	A	1497	1438	4.29
14	A	1484	1425	0.13
15	A	1480	1421	0.06
16	A	1471	1412	0.06
17	A	1425	1368	5.42
18	A	1405	1349	33.05
19	A	1396	1340	21.75
20	A	1356	1302	25.12
21	A	1263	1212	21.70
22	A	1239	1190	59.16
23	A	1154	1108	56.08
24	A	1042	1000	1.30
25	A	1025	984	11.88
26	A	953	915	0.00
27	A	941	903	38.25
28	A	926	889	2.12
29	A	913	876	0.05
30	A	757	727	2.48
31	A	464	445	9.98
32	A	458	440	10.04
33	A	414	398	0.30
34	A	339	325	9.23
35	A	337	324	1.12
36	A	287	276	90.85
37	A	272	261	0.06
38	A	254	244	19.54
39	A	200	192	4.07

Unscaled Zero Point Vibrational Energy (zpe) 29776.5 cm^-1
Scaled (by 0.9601) Zero Point Vibrational Energy (zpe) 28588.4 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 B3PW91/6-31+G**

A	B	C
0.15699	0.15606	0.15012

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

Geometric Data calculated at B3PW91/6-31+G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.005	-0.000	0.015
H2	1.743	1.279	-0.220
H3	0.204	2.156	-0.101
H4	0.642	1.313	-1.604
C5	0.685	1.262	-0.510
H6	-1.981	0.882	0.058
H7	-1.977	-0.890	0.057
H8	-1.616	-0.003	-1.441
C9	-1.486	-0.003	-0.354
H10	0.213	-2.155	-0.102
H11	1.748	-1.272	-0.220
H12	0.647	-1.310	-1.604
C13	0.690	-1.259	-0.511
H14	0.937	0.002	1.741
O15	0.017	-0.000	1.450

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	H12	C13	H14	O15
C1		2.1790	2.1689	2.1823	1.5315	2.1635	2.1636	2.1711	1.5257	2.1689	2.1790	2.1823	1.5315	1.9666	1.4355
H2	2.1790		1.7752	1.7690	1.0972	3.7549	4.3151	3.7973	3.4767	3.7612	2.5508	3.1340	2.7632	2.4747	2.7209
H3	2.1689	1.7752		1.7775	1.0943	2.5336	3.7494	3.1250	2.7529	4.3104	3.7611	3.8035	3.4734	2.9275	2.6625
H4	2.1823	1.7690	1.7775		1.0954	3.1341	3.8038	2.6185	2.7964	3.8034	3.1334	2.6231	2.7951	3.6045	3.3824
C5	1.5315	1.0972	1.0943	1.0954		2.7519	3.4700	2.7861	2.5175	3.4735	2.7630	2.7953	2.5212	2.5922	2.4254
H6	2.1635	3.7549	2.5336	3.1341	2.7519		1.7722	1.7777	1.0942	3.7495	4.3151	3.8039	3.4700	3.4816	2.5900
H7	2.1636	4.3151	3.7494	3.8038	3.4700	1.7722		1.7777	1.0942	2.5337	3.7550	3.1334	2.7517	3.4820	2.5904
H8	2.1711	3.7973	3.1250	2.6185	2.7861	1.7777	1.7777		1.0944	3.1260	3.7975	2.6189	2.7865	4.0796	3.3205
C9	1.5257	3.4767	2.7529	2.7964	2.5175	1.0942	1.0942	1.0944		2.7533	3.4768	2.7964	2.5176	3.2032	2.3483
H10	2.1689	3.7612	4.3104	3.8034	3.4735	3.7495	2.5337	3.1260	2.7533		1.7752	1.7775	1.0943	2.9272	2.6623
H11	2.1790	2.5508	3.7611	3.1334	2.7630	4.3151	3.7550	3.7975	3.4768	1.7752		1.7690	1.0972	2.4749	2.7210
H12	2.1823	3.1340	3.8035	2.6231	2.7953	3.8039	3.1334	2.6189	2.7964	1.7775	1.7690		1.0954	3.6045	3.3824
C13	1.5315	2.7632	3.4734	2.7951	2.5212	3.4700	2.7517	2.7865	2.5176	1.0943	1.0972	1.0954		2.5922	2.4254
H14	1.9666	2.4747	2.9275	3.6045	2.5922	3.4816	3.4820	4.0796	3.2032	2.9272	2.4749	3.6045	2.5922		0.9649
O15	1.4355	2.7209	2.6625	3.3824	2.4254	2.5900	2.5904	3.3205	2.3483	2.6623	2.7210	3.3824	2.4254	0.9649

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	110.899	C1	C5	H3	110.269
C1	C5	H4	111.264	C1	C9	H6	110.251
C1	C9	H7	110.255	C1	C9	H8	110.840
C1	C13	H10	110.271	C1	C13	H11	110.899
C1	C13	H12	111.267	C1	O15	H14	108.432
H2	C5	H3	108.199	H2	C5	H4	107.567
H3	C5	H4	108.533	C5	C1	C9	110.867
C5	C1	C13	110.794	C5	C1	O15	109.622
H6	C9	H7	108.161	H6	C9	H8	108.633
H7	C9	H8	108.632	C9	C1	C13	110.873
C9	C1	O15	104.896	H10	C13	H11	108.197
H10	C13	H12	108.532	H11	C13	H12	107.566
C13	C1	O15	109.621

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	0.268
2	H	0.150
3	H	0.177
4	H	0.161
5	C	-0.552
6	H	0.173
7	H	0.173
8	H	0.157
9	C	-0.505
10	H	0.177
11	H	0.150
12	H	0.161
13	C	-0.552
14	H	0.336
15	O	-0.474

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

	x	y	z	Total
	1.258	0.003	-1.161	1.712
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-31.769	0.004	2.985
y	0.004	-33.705	0.007
z	2.985	0.007	-34.869

Traceless
	x	y	z
x	2.518	0.004	2.985
y	0.004	-0.387	0.007
z	2.985	0.007	-2.132

Polar
3z²-r²	-4.263
x²-y²	1.937
xy	0.004
xz	2.985
yz	0.007

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>	125.851
(<r²>)^1/2	11.218

	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: B3PW91/6-31+G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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