CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	no	CS	¹A^'
1	2	yes	C1	¹A

Conformer 1 (CS)

Jump to S1C2

Energy calculated at wB97X-D/6-311G**

	hartrees
Energy at 0K	-233.671165
Energy at 298.15K	-233.682401
HF Energy	-233.671165
Nuclear repulsion energy	199.727397

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 wB97X-D/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3900	3730	15.79
2	A'	3141	3005	52.91
3	A'	3133	2997	8.67
4	A'	3116	2980	60.77
5	A'	3056	2923	10.72
6	A'	3041	2909	32.38
7	A'	1521	1455	9.95
8	A'	1511	1446	6.49
9	A'	1488	1424	0.17
10	A'	1433	1371	8.57
11	A'	1416	1354	41.46
12	A'	1379	1319	24.37
13	A'	1257	1203	56.53
14	A'	1178	1127	59.87
15	A'	1037	992	10.32
16	A'	957	916	34.37
17	A'	936	895	0.10
18	A'	763	730	1.99
19	A'	470	450	9.81
20	A'	421	403	0.34
21	A'	348	333	1.40
22	A'	268	257	0.04
23	A"	3138	3001	38.00
24	A"	3131	2994	4.62
25	A"	3109	2974	3.45
26	A"	3037	2905	20.17
27	A"	1500	1434	3.55
28	A"	1482	1417	0.00
29	A"	1472	1408	0.09
30	A"	1401	1340	24.07
31	A"	1271	1216	22.59
32	A"	1047	1002	1.35
33	A"	960	918	0.00
34	A"	919	879	0.03
35	A"	475	454	14.18
36	A"	350	335	31.28
37	A"	321	307	78.09
38	A"	256	245	1.50
39	A"	188	179	0.85

Unscaled Zero Point Vibrational Energy (zpe) 29913.4 cm^-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 28612.2 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 wB97X-D/6-311G**

A	B	C
0.15771	0.15693	0.15072

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

Geometric Data calculated at wB97X-D/6-311G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.002	0.022	0.000
O2	-0.484	1.362	0.000
C3	1.517	0.143	0.000
C4	-0.484	-0.705	1.258
C5	-0.484	-0.705	-1.258
H6	-1.441	1.333	0.000
H7	1.986	-0.844	0.000
H8	1.848	0.690	-0.886
H9	1.848	0.690	0.886
H10	-0.087	-1.723	1.309
H11	-0.087	-1.723	-1.309
H12	-0.164	-0.160	2.149
H13	-1.577	-0.770	1.270
H14	-0.164	-0.160	-2.149
H15	-1.577	-0.770	-1.270

Atom - Atom Distances (Å)

	C1	O2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4243	1.5239	1.5307	1.5307	1.9465	2.1685	2.1575	2.1575	2.1826	2.1826	2.1629	2.1728	2.1629	2.1728
O2	1.4243		2.3428	2.4197	2.4197	0.9577	3.3117	2.5835	2.5835	3.3745	3.3745	2.6529	2.7118	2.6529	2.7118
C3	1.5239	2.3428		2.5110	2.5110	3.1882	1.0930	1.0923	1.0923	2.7873	2.7873	2.7451	3.4671	2.7451	3.4671
C4	1.5307	2.4197	2.5110		2.5164	2.5788	2.7754	3.4613	2.7428	1.0938	2.7898	1.0924	1.0954	3.4655	2.7554
C5	1.5307	2.4197	2.5110	2.5164		2.5788	2.7754	2.7428	3.4613	2.7898	1.0938	3.4655	2.7554	1.0924	1.0954
H6	1.9465	0.9577	3.1882	2.5788	2.5788		4.0599	3.4665	3.4665	3.5890	3.5890	2.9117	2.4601	2.9117	2.4601
H7	2.1685	3.3117	1.0930	2.7754	2.7754	4.0599		1.7767	1.7767	2.6047	2.6047	3.1159	3.7836	3.1159	3.7836
H8	2.1575	2.5835	1.0923	3.4613	2.7428	3.4665	1.7767		1.7713	3.7927	3.1223	3.7390	4.3026	2.5233	3.7434
H9	2.1575	2.5835	1.0923	2.7428	3.4613	3.4665	1.7767	1.7713		3.1223	3.7927	2.5233	3.7434	3.7390	4.3026
H10	2.1826	3.3745	2.7873	1.0938	2.7898	3.5890	2.6047	3.7927	3.1223		2.6174	1.7764	1.7690	3.7956	3.1270
H11	2.1826	3.3745	2.7873	2.7898	1.0938	3.5890	2.6047	3.1223	3.7927	2.6174		3.7956	3.1270	1.7764	1.7690
H12	2.1629	2.6529	2.7451	1.0924	3.4655	2.9117	3.1159	3.7390	2.5233	1.7764	3.7956		1.7729	4.2984	3.7499
H13	2.1728	2.7118	3.4671	1.0954	2.7554	2.4601	3.7836	4.3026	3.7434	1.7690	3.1270	1.7729		3.7499	2.5402
H14	2.1629	2.6529	2.7451	3.4655	1.0924	2.9117	3.1159	2.5233	3.7390	3.7956	1.7764	4.2984	3.7499		1.7729
H15	2.1728	2.7118	3.4671	2.7554	1.0954	2.4601	3.7836	3.7434	4.3026	3.1270	1.7690	3.7499	2.5402	1.7729

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	33.607	C1	C5	H3	34.620
C1	C5	H4	34.716	C1	C9	H6	30.543
C1	C9	H7	66.074	C1	C9	H8	65.765
C1	C13	H10	66.328	C1	C13	H11	44.240
C1	C13	H12	65.573	C1	O15	H14	65.573
H2	C5	H3	56.700	H2	C5	H4	58.669
H3	C5	H4	59.929	C5	C1	C9	138.971
C5	C1	C13	94.554	C5	C1	O15	28.166
H6	C9	H7	96.101	H6	C9	H8	75.198
H7	C9	H8	60.102	C9	C1	C13	119.647
C9	C1	O15	167.049	H10	C13	H11	56.807
H10	C13	H12	60.203	H11	C13	H12	97.697
C13	C1	O15	71.542

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.046
2	O	-0.390
3	C	-0.274
4	C	-0.280
5	C	-0.280
6	H	0.236
7	H	0.109
8	H	0.124
9	H	0.124
10	H	0.113
11	H	0.113
12	H	0.126
13	H	0.100
14	H	0.126
15	H	0.100

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

	x	y	z	Total
	-0.841	-1.286	0.000	1.537
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-30.287	-1.431	0.000
y	-1.431	-35.768	0.000
z	0.000	0.000	-33.528

Traceless
	x	y	z
x	4.361	-1.431	0.000
y	-1.431	-3.860	0.000
z	0.000	0.000	-0.501

Polar
3z²-r²	-1.001
x²-y²	5.480
xy	-1.431
xz	0.000
yz	0.000

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

	x	y	z
x	7.900	0.087	0.000
y	0.087	7.264	0.000
z	0.000	0.000	7.629

<r²> (average value of r²) Å²

<r²>	125.176
(<r²>)^1/2	11.188

Conformer 2 (C1)

Jump to S1C1

Energy calculated at wB97X-D/6-311G**

	hartrees
Energy at 0K	-233.671194
Energy at 298.15K	-233.682471
HF Energy	-233.671194
Nuclear repulsion energy	199.739578

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 wB97X-D/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3909	3739	16.00
2	A	3143	3006	37.11
3	A	3143	3006	53.99
4	A	3135	2999	4.67
5	A	3134	2998	7.85
6	A	3113	2977	60.20
7	A	3106	2971	3.39
8	A	3059	2925	11.73
9	A	3039	2906	34.22
10	A	3034	2902	18.06
11	A	1525	1459	9.90
12	A	1512	1446	6.40
13	A	1499	1434	3.54
14	A	1491	1426	0.07
15	A	1486	1421	0.00
16	A	1472	1408	0.06
17	A	1436	1373	8.82
18	A	1417	1356	39.99
19	A	1403	1342	23.91
20	A	1380	1320	26.48
21	A	1273	1218	22.90
22	A	1259	1204	56.29
23	A	1179	1128	58.71
24	A	1049	1004	1.32
25	A	1039	994	10.42
26	A	964	922	0.00
27	A	958	916	33.90
28	A	937	896	0.08
29	A	921	881	0.03
30	A	764	730	2.04
31	A	477	456	13.95
32	A	470	450	9.84
33	A	423	405	0.34
34	A	352	336	29.81
35	A	347	332	1.22
36	A	324	309	80.30
37	A	274	262	0.04
38	A	262	250	1.17
39	A	198	189	1.10

Unscaled Zero Point Vibrational Energy (zpe) 29950.7 cm^-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 28647.9 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 wB97X-D/6-311G**

A	B	C
0.15771	0.15697	0.15074

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

Geometric Data calculated at wB97X-D/6-311G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.006	-0.000	0.013
H2	1.740	1.269	-0.238
H3	0.209	2.150	-0.093
H4	0.622	1.317	-1.606
C5	0.680	1.260	-0.516
H6	-1.974	0.885	0.082
H7	-1.974	-0.885	0.082
H8	-1.636	-0.000	-1.421
C9	-1.490	-0.000	-0.337
H10	0.209	-2.150	-0.093
H11	1.740	-1.269	-0.238
H12	0.622	-1.317	-1.606
C13	0.681	-1.260	-0.516
H14	0.959	0.000	1.708
O15	0.037	-0.000	1.445

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	H12	C13	H14	O15
C1		2.1733	2.1633	2.1798	1.5295	2.1584	2.1584	2.1706	1.5247	2.1633	2.1733	2.1798	1.5295	1.9504	1.4324
H2	2.1733		1.7721	1.7679	1.0955	3.7473	4.3052	3.7956	3.4720	3.7489	2.5382	3.1321	2.7562	2.4509	2.7099
H3	2.1633	1.7721		1.7763	1.0922	2.5291	3.7425	3.1288	2.7513	4.2999	3.7489	3.8051	3.4683	2.9030	2.6489
H4	2.1798	1.7679	1.7763		1.0935	3.1265	3.7994	2.6203	2.7938	3.8051	3.1320	2.6335	2.7986	3.5823	3.3744
C5	1.5295	1.0955	1.0922	1.0935		2.7465	3.4646	2.7878	2.5162	3.4683	2.7562	2.7987	2.5201	2.5712	2.4181
H6	2.1584	3.7473	2.5291	3.1265	2.7465		1.7698	1.7762	1.0922	3.7425	4.3052	3.7994	3.4646	3.4681	2.5850
H7	2.1584	4.3052	3.7425	3.7994	3.4646	1.7698		1.7762	1.0922	2.5291	3.7473	3.1264	2.7465	3.4681	2.5851
H8	2.1706	3.7956	3.1288	2.6203	2.7878	1.7762	1.7762		1.0930	3.1289	3.7957	2.6203	2.7879	4.0647	3.3179
C9	1.5247	3.4720	2.7513	2.7938	2.5162	1.0922	1.0922	1.0930		2.7514	3.4720	2.7937	2.5162	3.1909	2.3468
H10	2.1633	3.7489	4.2999	3.8051	3.4683	3.7425	2.5291	3.1289	2.7514		1.7721	1.7763	1.0922	2.9030	2.6489
H11	2.1733	2.5382	3.7489	3.1320	2.7562	4.3052	3.7473	3.7957	3.4720	1.7721		1.7679	1.0955	2.4509	2.7099
H12	2.1798	3.1321	3.8051	2.6335	2.7987	3.7994	3.1264	2.6203	2.7937	1.7763	1.7679		1.0935	3.5823	3.3744
C13	1.5295	2.7562	3.4683	2.7986	2.5201	3.4646	2.7465	2.7879	2.5162	1.0922	1.0955	1.0935		2.5712	2.4181
H14	1.9504	2.4509	2.9030	3.5823	2.5712	3.4681	3.4681	4.0647	3.1909	2.9030	2.4509	3.5823	2.5712		0.9591
O15	1.4324	2.7099	2.6489	3.3744	2.4181	2.5850	2.5851	3.3179	2.3468	2.6489	2.7099	3.3744	2.4181	0.9591

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	110.688	C1	C5	H3	110.089
C1	C5	H4	111.322	C1	C9	H6	110.040
C1	C9	H7	110.040	C1	C9	H8	110.955
C1	C13	H10	110.089	C1	C13	H11	110.688
C1	C13	H12	111.322	C1	O15	H14	107.638
H2	C5	H3	108.196	H2	C5	H4	107.732
H3	C5	H4	108.718	C5	C1	C9	110.945
C5	C1	C13	110.941	C5	C1	O15	109.409
H6	C9	H7	108.241	H6	C9	H8	108.751
H7	C9	H8	108.751	C9	C1	C13	110.945
C9	C1	O15	105.009	H10	C13	H11	108.196
H10	C13	H12	108.718	H11	C13	H12	107.732
C13	C1	O15	109.409

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.047
2	H	0.100
3	H	0.126
4	H	0.113
5	C	-0.280
6	H	0.123
7	H	0.123
8	H	0.109
9	C	-0.273
10	H	0.126
11	H	0.100
12	H	0.113
13	C	-0.280
14	H	0.236
15	O	-0.390

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	-0.956	1.537
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-31.689	0.000	2.783
y	0.000	-33.528	0.001
z	2.783	0.001	-34.365

Traceless
	x	y	z
x	2.257	0.000	2.783
y	0.000	-0.501	0.001
z	2.783	0.001	-1.757

Polar
3z²-r²	-3.513
x²-y²	1.839
xy	0.000
xz	2.783
yz	0.001

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

	x	y	z
x	7.888	0.000	0.120
y	0.000	7.621	0.000
z	0.120	0.000	7.267

<r²> (average value of r²) Å²

<r²>	125.161
(<r²>)^1/2	11.188

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

using model chemistry: wB97X-D/6-311G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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

using model chemistry: wB97X-D/6-311G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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