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 HF/daug-cc-pVTZ

	hartrees
Energy at 0K	-232.249875
Energy at 298.15K	-232.261400
HF Energy	-232.249875
Nuclear repulsion energy	200.655529

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 HF/daug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4156	3760	36.78
2	A'	3236	2927	82.65
3	A'	3225	2917	3.13
4	A'	3212	2906	78.00
5	A'	3169	2866	6.74
6	A'	3154	2853	49.75
7	A'	1634	1478	6.43
8	A'	1623	1468	3.08
9	A'	1603	1450	0.02
10	A'	1553	1404	4.55
11	A'	1534	1387	24.08
12	A'	1467	1327	40.45
13	A'	1359	1229	68.39
14	A'	1252	1132	53.83
15	A'	1115	1009	16.90
16	A'	1027	929	42.63
17	A'	994	899	0.08
18	A'	794	718	2.47
19	A'	494	447	9.37
20	A'	446	404	0.45
21	A'	362	328	1.32
22	A'	292	264	0.07
23	A"	3237	2928	60.58
24	A"	3226	2919	4.90
25	A"	3203	2897	5.19
26	A"	3148	2848	19.72
27	A"	1615	1461	2.54
28	A"	1601	1448	0.05
29	A"	1590	1439	0.04
30	A"	1527	1381	14.45
31	A"	1364	1234	21.23
32	A"	1135	1027	2.22
33	A"	1037	938	0.00
34	A"	982	889	0.08
35	A"	501	453	10.36
36	A"	364	330	7.35
37	A"	304	275	75.00
38	A"	276	250	36.04
39	A"	217	196	4.14

Unscaled Zero Point Vibrational Energy (zpe) 31513.1 cm^-1
Scaled (by 0.9046) Zero Point Vibrational Energy (zpe) 28506.8 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 HF/daug-cc-pVTZ

A	B	C
0.15897	0.15823	0.15142

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

Geometric Data calculated at HF/daug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.001	0.020	0.000
O2	-0.485	1.350	0.000
C3	1.517	0.144	0.000
C4	-0.485	-0.700	1.257
C5	-0.485	-0.700	-1.257
H6	-1.425	1.354	0.000
H7	1.982	-0.834	0.000
H8	1.849	0.685	-0.877
H9	1.849	0.685	0.877
H10	-0.100	-1.712	1.300
H11	-0.100	-1.712	-1.300
H12	-0.160	-0.169	2.143
H13	-1.569	-0.757	1.275
H14	-0.160	-0.169	-2.143
H15	-1.569	-0.757	-1.275

Atom - Atom Distances (Å)

	C1	O2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4146	1.5225	1.5276	1.5276	1.9507	2.1592	2.1525	2.1525	2.1686	2.1686	2.1574	2.1652	2.1574	2.1652
O2	1.4146		2.3365	2.4044	2.4044	0.9402	3.2947	2.5806	2.5806	3.3487	3.3487	2.6468	2.6902	2.6468	2.6902
C3	1.5225	2.3365		2.5096	2.5096	3.1805	1.0834	1.0826	1.0826	2.7838	2.7838	2.7390	3.4579	2.7390	3.4579
C4	1.5276	2.4044	2.5096		2.5141	2.5848	2.7719	3.4525	2.7404	1.0837	2.7773	1.0827	1.0857	3.4566	2.7549
C5	1.5276	2.4044	2.5096	2.5141		2.5848	2.7719	2.7404	3.4525	2.7773	1.0837	3.4566	2.7549	1.0827	1.0857
H6	1.9507	0.9402	3.1805	2.5848	2.5848		4.0489	3.4550	3.4550	3.5840	3.5840	2.9176	2.4696	2.9176	2.4696
H7	2.1592	3.2947	1.0834	2.7719	2.7719	4.0489		1.7590	1.7590	2.6069	2.6069	3.1021	3.7736	3.1021	3.7736
H8	2.1525	2.5806	1.0826	3.4525	2.7404	3.4550	1.7590		1.7539	3.7796	3.1183	3.7265	4.2886	2.5238	3.7309
H9	2.1525	2.5806	1.0826	2.7404	3.4525	3.4550	1.7590	1.7539		3.1183	3.7796	2.5238	3.7309	3.7265	4.2886
H10	2.1686	3.3487	2.7838	1.0837	2.7773	3.5840	2.6069	3.7796	3.1183		2.6010	1.7589	1.7525	3.7739	3.1151
H11	2.1686	3.3487	2.7838	2.7773	1.0837	3.5840	2.6069	3.1183	3.7796	2.6010		3.7739	3.1151	1.7589	1.7525
H12	2.1574	2.6468	2.7390	1.0827	3.4566	2.9176	3.1021	3.7265	2.5238	1.7589	3.7739		1.7560	4.2862	3.7434
H13	2.1652	2.6902	3.4579	1.0857	2.7549	2.4696	3.7736	4.2886	3.7309	1.7525	3.1151	1.7560		3.7434	2.5499
H14	2.1574	2.6468	2.7390	3.4566	1.0827	2.9176	3.1021	2.5238	3.7265	3.7739	1.7589	4.2862	3.7434		1.7560
H15	2.1652	2.6902	3.4579	2.7549	1.0857	2.4696	3.7736	3.7309	4.2886	3.1151	1.7525	3.7434	2.5499	1.7560

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	33.670	C1	C5	H3	34.565
C1	C5	H4	34.621	C1	C9	H6	30.883
C1	C9	H7	66.121	C1	C9	H8	65.958
C1	C13	H10	66.248	C1	C13	H11	44.089
C1	C13	H12	65.798	C1	O15	H14	65.798
H2	C5	H3	56.731	H2	C5	H4	58.479
H3	C5	H4	59.941	C5	C1	C9	138.863
C5	C1	C13	94.926	C5	C1	O15	27.960
H6	C9	H7	96.436	H6	C9	H8	75.297
H7	C9	H8	60.096	C9	C1	C13	119.560
C9	C1	O15	166.686	H10	C13	H11	56.604
H10	C13	H12	60.175	H11	C13	H12	97.643
C13	C1	O15	72.150

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/daug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	2.328
2	O	-0.860
3	C	-1.595
4	C	-1.554
5	C	-1.554
6	H	0.047
7	H	0.371
8	H	0.265
9	H	0.265
10	H	0.367
11	H	0.367
12	H	0.480
13	H	0.297
14	H	0.480
15	H	0.297

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

	x	y	z	Total
	-0.811	-1.419	0.000	1.635
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-30.485	-1.390	0.000
y	-1.390	-36.202	0.000
z	0.000	0.000	-33.710

Traceless
	x	y	z
x	4.472	-1.390	0.000
y	-1.390	-4.105	0.000
z	0.000	0.000	-0.367

Polar
3z²-r²	-0.734
x²-y²	5.717
xy	-1.390
xz	0.000
yz	0.000

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

	x	y	z
x	8.015	0.075	0.000
y	0.075	7.571	0.000
z	0.000	0.000	7.889

<r²> (average value of r²) Å²

<r²>	124.626
(<r²>)^1/2	11.164

Conformer 2 (C1)

Jump to S1C1

Energy calculated at HF/daug-cc-pVTZ

	hartrees
Energy at 0K	-232.249874
Energy at 298.15K	-232.261414
HF Energy	-232.249874
Nuclear repulsion energy	200.662507

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 HF/daug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4153	3756	36.86
2	A	3236	2928	60.32
3	A	3235	2927	81.64
4	A	3226	2918	5.64
5	A	3224	2917	4.01
6	A	3212	2905	78.36
7	A	3202	2897	4.79
8	A	3168	2866	6.81
9	A	3154	2853	49.44
10	A	3147	2847	19.73
11	A	1634	1478	6.43
12	A	1623	1468	3.08
13	A	1615	1461	2.53
14	A	1603	1450	0.02
15	A	1601	1448	0.05
16	A	1591	1439	0.04
17	A	1553	1405	4.53
18	A	1534	1388	24.19
19	A	1527	1381	14.52
20	A	1467	1327	40.58
21	A	1365	1235	21.15
22	A	1359	1229	68.20
23	A	1253	1133	53.86
24	A	1135	1027	2.22
25	A	1115	1009	16.74
26	A	1038	939	0.00
27	A	1027	929	42.67
28	A	994	899	0.07
29	A	983	889	0.08
30	A	794	718	2.49
31	A	501	453	10.50
32	A	494	447	9.35
33	A	446	404	0.45
34	A	365	330	8.22
35	A	362	328	1.32
36	A	309	279	82.38
37	A	293	265	0.07
38	A	279	252	28.17
39	A	219	198	3.60

Unscaled Zero Point Vibrational Energy (zpe) 31516.9 cm^-1
Scaled (by 0.9046) Zero Point Vibrational Energy (zpe) 28510.2 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 HF/daug-cc-pVTZ

A	B	C
0.15900	0.15821	0.15146

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

Geometric Data calculated at HF/daug-cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.006	0.000	0.020
H2	1.725	1.275	-0.242
H3	0.203	2.143	-0.112
H4	0.617	1.300	-1.600
C5	0.675	1.257	-0.519
H6	-1.970	0.877	0.088
H7	-1.970	-0.877	0.088
H8	-1.633	-0.000	-1.400
C9	-1.489	-0.000	-0.326
H10	0.203	-2.143	-0.112
H11	1.725	-1.274	-0.242
H12	0.617	-1.300	-1.600
C13	0.675	-1.257	-0.519
H14	0.945	0.000	1.724
O15	0.050	-0.000	1.433

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	H12	C13	H14	O15
C1		2.1650	2.1568	2.1685	1.5273	2.1523	2.1523	2.1596	1.5224	2.1568	2.1650	2.1685	1.5273	1.9512	1.4148
H2	2.1650		1.7563	1.7527	1.0857	3.7307	4.2882	3.7739	3.4577	3.7426	2.5489	3.1144	2.7541	2.4687	2.6894
H3	2.1568	1.7563		1.7591	1.0827	2.5230	3.7258	3.1017	2.7383	4.2851	3.7426	3.7730	3.4557	2.9176	2.6464
H4	2.1685	1.7527	1.7591		1.0838	3.1182	3.7794	2.6071	2.7837	3.7730	3.1144	2.6000	2.7766	3.5839	3.3487
C5	1.5273	1.0857	1.0827	1.0838		2.7402	3.4521	2.7721	2.5095	3.4557	2.7541	2.7766	2.5133	2.5846	2.4041
H6	2.1523	3.7307	2.5230	3.1182	2.7402		1.7541	1.7592	1.0826	3.7258	4.2882	3.7794	3.4521	3.4559	2.5812
H7	2.1523	4.2882	3.7258	3.7794	3.4521	1.7541		1.7592	1.0826	2.5230	3.7307	3.1182	2.7402	3.4559	2.5812
H8	2.1596	3.7739	3.1017	2.6071	2.7721	1.7592	1.7592		1.0836	3.1018	3.7739	2.6071	2.7721	4.0501	3.2957
C9	1.5224	3.4577	2.7383	2.7837	2.5095	1.0826	1.0826	1.0836		2.7383	3.4577	2.7837	2.5095	3.1815	2.3373
H10	2.1568	3.7426	4.2851	3.7730	3.4557	3.7258	2.5230	3.1018	2.7383		1.7563	1.7591	1.0827	2.9175	2.6464
H11	2.1650	2.5489	3.7426	3.1144	2.7541	4.2882	3.7307	3.7739	3.4577	1.7563		1.7527	1.0857	2.4687	2.6894
H12	2.1685	3.1144	3.7730	2.6000	2.7766	3.7794	3.1182	2.6071	2.7837	1.7591	1.7527		1.0838	3.5839	3.3487
C13	1.5273	2.7541	3.4557	2.7766	2.5133	3.4521	2.7402	2.7721	2.5095	1.0827	1.0857	1.0838		2.5846	2.4041
H14	1.9512	2.4687	2.9176	3.5839	2.5846	3.4559	3.4559	4.0501	3.1815	2.9175	2.4687	3.5839	2.5846		0.9404
O15	1.4148	2.6894	2.6464	3.3487	2.4041	2.5812	2.5812	3.2957	2.3373	2.6464	2.6894	3.3487	2.4041	0.9404

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	110.764	C1	C5	H3	110.289
C1	C5	H4	111.159	C1	C9	H6	110.279
C1	C9	H7	110.279	C1	C9	H8	110.804
C1	C13	H10	110.289	C1	C13	H11	110.764
C1	C13	H12	111.159	C1	O15	H14	110.259
H2	C5	H3	108.185	H2	C5	H4	107.777
H3	C5	H4	108.566	C5	C1	C9	110.742
C5	C1	C13	110.733	C5	C1	O15	109.542
H6	C9	H7	108.210	H6	C9	H8	108.600
H7	C9	H8	108.600	C9	C1	C13	110.742
C9	C1	O15	105.396	H10	C13	H11	108.185
H10	C13	H12	108.566	H11	C13	H12	107.777
C13	C1	O15	109.542

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/daug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	2.583
2	H	0.327
3	H	0.414
4	H	0.382
5	C	-1.604
6	H	0.287
7	H	0.287
8	H	0.361
9	C	-1.683
10	H	0.414
11	H	0.327
12	H	0.382
13	C	-1.604
14	H	-0.027
15	O	-0.848

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

	x	y	z	Total
	1.204	0.000	-1.105	1.634
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-31.820	0.000	2.794
y	0.000	-33.716	0.000
z	2.794	0.000	-34.865

Traceless
	x	y	z
x	2.470	0.000	2.794
y	0.000	-0.374	0.000
z	2.794	0.000	-2.097

Polar
3z²-r²	-4.194
x²-y²	1.896
xy	0.000
xz	2.794
yz	0.000

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

	x	y	z
x	8.017	0.000	0.069
y	0.000	7.888	0.000
z	0.069	0.000	7.570

<r²> (average value of r²) Å²

<r²>	124.613
(<r²>)^1/2	11.163

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

using model chemistry: HF/daug-cc-pVTZ

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: HF/daug-cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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