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 BLYP/6-31G*

	hartrees
Energy at 0K	-233.540539
Energy at 298.15K	-233.551550
HF Energy	-233.540539
Nuclear repulsion energy	197.053869

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 BLYP/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3559	3530	0.66
2	A'	3050	3025	58.54
3	A'	3041	3017	7.98
4	A'	3020	2996	68.82
5	A'	2980	2956	9.16
6	A'	2961	2937	39.11
7	A'	1509	1497	5.32
8	A'	1498	1485	4.00
9	A'	1480	1468	0.01
10	A'	1414	1403	1.26
11	A'	1390	1378	13.37
12	A'	1351	1340	37.00
13	A'	1205	1195	40.39
14	A'	1142	1133	46.25
15	A'	1011	1003	9.44
16	A'	901	893	4.68
17	A'	883	876	39.11
18	A'	719	713	2.28
19	A'	446	442	8.19
20	A'	402	399	0.50
21	A'	329	327	1.29
22	A'	268	266	0.04
23	A"	3049	3024	44.69
24	A"	3040	3016	6.37
25	A"	3012	2988	2.87
26	A"	2955	2931	19.04
27	A"	1491	1479	2.26
28	A"	1475	1463	0.02
29	A"	1468	1456	0.00
30	A"	1384	1373	5.04
31	A"	1228	1218	26.82
32	A"	1028	1019	1.81
33	A"	947	939	0.00
34	A"	883	875	0.05
35	A"	451	447	12.56
36	A"	336	333	51.50
37	A"	315	312	45.56
38	A"	254	251	4.21
39	A"	205	204	1.46

Unscaled Zero Point Vibrational Energy (zpe) 29037.7 cm^-1
Scaled (by 0.9919) Zero Point Vibrational Energy (zpe) 28802.5 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 BLYP/6-31G*

A	B	C
0.15353	0.15270	0.14651

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

Geometric Data calculated at BLYP/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.002	0.020	0.000
O2	-0.490	1.381	0.000
C3	1.537	0.151	0.000
C4	-0.490	-0.716	1.277
C5	-0.490	-0.716	-1.277
H6	-1.466	1.348	0.000
H7	2.018	-0.841	0.000
H8	1.874	0.703	-0.891
H9	1.874	0.703	0.891
H10	-0.099	-1.746	1.333
H11	-0.099	-1.746	-1.333
H12	-0.165	-0.172	2.178
H13	-1.593	-0.779	1.295
H14	-0.165	-0.172	-2.178
H15	-1.593	-0.779	-1.295

Atom - Atom Distances (Å)

	C1	O2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4454	1.5446	1.5521	1.5521	1.9762	2.1959	2.1869	2.1869	2.2144	2.2144	2.1926	2.2012	2.1926	2.2012
O2	1.4454		2.3705	2.4548	2.4548	0.9769	3.3499	2.6155	2.6155	3.4213	3.4213	2.6944	2.7493	2.6944	2.7493
C3	1.5446	2.3705		2.5470	2.5470	3.2326	1.1018	1.1018	1.1018	2.8369	2.8369	2.7828	3.5121	2.7828	3.5121
C4	1.5521	2.4548	2.5470		2.5534	2.6157	2.8166	3.5074	2.7839	1.1032	2.8323	1.1018	1.1049	3.5125	2.7994
C5	1.5521	2.4548	2.5470	2.5534		2.6157	2.8166	2.7839	3.5074	2.8323	1.1032	3.5125	2.7994	1.1018	1.1049
H6	1.9762	0.9769	3.2326	2.6157	2.6157		4.1142	3.5165	3.5165	3.6355	3.6355	2.9573	2.4933	2.9573	2.4933
H7	2.1959	3.3499	1.1018	2.8166	2.8166	4.1142		1.7885	1.7885	2.6601	2.6601	3.1554	3.8364	3.1554	3.8364
H8	2.1869	2.6155	1.1018	3.5074	2.7839	3.5165	1.7885		1.7828	3.8520	3.1759	3.7875	4.3585	2.5650	3.7918
H9	2.1869	2.6155	1.1018	2.7839	3.5074	3.5165	1.7885	1.7828		3.1759	3.8520	2.5650	3.7918	3.7875	4.3585
H10	2.2144	3.4213	2.8369	1.1032	2.8323	3.6355	2.6601	3.8520	3.1759		2.6650	1.7883	1.7800	3.8480	3.1738
H11	2.2144	3.4213	2.8369	2.8323	1.1032	3.6355	2.6601	3.1759	3.8520	2.6650		3.8480	3.1738	1.7883	1.7800
H12	2.1926	2.6944	2.7828	1.1018	3.5125	2.9573	3.1554	3.7875	2.5650	1.7883	3.8480		1.7849	4.3562	3.8042
H13	2.2012	2.7493	3.5121	1.1049	2.7994	2.4933	3.8364	4.3585	3.7918	1.7800	3.1738	1.7849		3.8042	2.5909
H14	2.1926	2.6944	2.7828	3.5125	1.1018	2.9573	3.1554	2.5650	3.7875	3.8480	1.7883	4.3562	3.8042		1.7849
H15	2.2012	2.7493	3.5121	2.7994	1.1049	2.4933	3.8364	3.7918	4.3585	3.1738	1.7800	3.8042	2.5909	1.7849

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	33.616	C1	C5	H3	34.570
C1	C5	H4	34.656	C1	C9	H6	30.567
C1	C9	H7	66.178	C1	C9	H8	65.945
C1	C13	H10	66.619	C1	C13	H11	44.214
C1	C13	H12	65.780	C1	O15	H14	65.780
H2	C5	H3	56.544	H2	C5	H4	58.662
H3	C5	H4	59.916	C5	C1	C9	138.836
C5	C1	C13	94.889	C5	C1	O15	27.995
H6	C9	H7	96.213	H6	C9	H8	75.316
H7	C9	H8	60.106	C9	C1	C13	119.565
C9	C1	O15	166.699	H10	C13	H11	57.088
H10	C13	H12	60.217	H11	C13	H12	97.856
C13	C1	O15	72.104

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.319
2	O	-0.596
3	C	-0.404
4	C	-0.415
5	C	-0.415
6	H	0.359
7	H	0.123
8	H	0.137
9	H	0.137
10	H	0.126
11	H	0.126
12	H	0.138
13	H	0.114
14	H	0.138
15	H	0.114

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

	x	y	z	Total
	-0.801	-1.212	0.000	1.453
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-30.141	-1.336	0.000
y	-1.336	-35.607	0.000
z	0.000	0.000	-33.313

Traceless
	x	y	z
x	4.319	-1.336	0.000
y	-1.336	-3.880	0.000
z	0.000	0.000	-0.439

Polar
3z²-r²	-0.878
x²-y²	5.466
xy	-1.336
xz	0.000
yz	0.000

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

	x	y	z
x	7.545	-0.013	0.000
y	-0.013	7.005	0.000
z	0.000	0.000	7.107

<r²> (average value of r²) Å²

<r²>	127.939
(<r²>)^1/2	11.311

Conformer 2 (C1)

Jump to S1C1

Energy calculated at BLYP/6-31G*

	hartrees
Energy at 0K	-233.540526
Energy at 298.15K	-233.551492
HF Energy	-233.540526
Nuclear repulsion energy	197.049979

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 BLYP/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3559	3530	0.69
2	A	3050	3025	58.80
3	A	3049	3024	45.19
4	A	3041	3017	8.06
5	A	3040	3016	5.86
6	A	3020	2995	68.96
7	A	3011	2987	3.09
8	A	2980	2956	8.67
9	A	2961	2937	39.13
10	A	2955	2931	18.86
11	A	1508	1496	4.82
12	A	1497	1485	4.62
13	A	1490	1478	2.24
14	A	1479	1467	0.04
15	A	1475	1463	0.01
16	A	1467	1455	0.02
17	A	1413	1402	1.10
18	A	1389	1377	13.77
19	A	1384	1373	5.11
20	A	1351	1340	37.85
21	A	1228	1218	26.82
22	A	1204	1194	41.27
23	A	1143	1133	46.16
24	A	1027	1018	1.83
25	A	1010	1001	8.96
26	A	945	937	0.00
27	A	899	891	6.88
28	A	882	875	35.87
29	A	882	875	0.06
30	A	719	713	2.25
31	A	450	446	11.94
32	A	446	442	8.06
33	A	402	399	0.53
34	A	332	330	40.68
35	A	327	324	1.03
36	A	313	310	58.84
37	A	261	259	0.04
38	A	249	247	1.52
39	A	193	191	2.24

Unscaled Zero Point Vibrational Energy (zpe) 29013.4 cm^-1
Scaled (by 0.9919) Zero Point Vibrational Energy (zpe) 28778.4 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 BLYP/6-31G*

A	B	C
0.15354	0.15264	0.14653

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

Geometric Data calculated at BLYP/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.005	0.000	0.020
H2	1.762	1.295	-0.198
H3	0.214	2.178	-0.106
H4	0.680	1.332	-1.611
C5	0.702	1.276	-0.509
H6	-2.002	0.891	0.030
H7	-2.002	-0.891	0.030
H8	-1.616	0.000	-1.472
C9	-1.498	-0.000	-0.376
H10	0.214	-2.178	-0.106
H11	1.762	-1.294	-0.198
H12	0.680	-1.332	-1.611
C13	0.702	-1.276	-0.509
H14	0.926	0.000	1.763
O15	-0.004	-0.000	1.465

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	H12	C13	H14	O15
C1		2.2011	2.1926	2.2142	1.5521	2.1874	2.1874	2.1958	1.5448	2.1926	2.2011	2.2142	1.5521	1.9764	1.4453
H2	2.2011		1.7850	1.7800	1.1049	3.7927	4.3589	3.8354	3.5121	3.8032	2.5891	3.1726	2.7983	2.4939	2.7496
H3	2.1926	1.7850		1.7884	1.1018	2.5662	3.7882	3.1554	2.7833	4.3561	3.8032	3.8472	3.5120	2.9575	2.6946
H4	2.2142	1.7800	1.7884		1.1032	3.1756	3.8511	2.6583	2.8360	3.8472	3.1723	2.6635	2.8313	3.6358	3.4213
C5	1.5521	1.1049	1.1018	1.1032		2.7845	3.5077	2.8159	2.5470	3.5120	2.7982	2.8314	2.5529	2.6162	2.4550
H6	2.1874	3.7927	2.5662	3.1756	2.7845		1.7826	1.7885	1.1018	3.7882	4.3589	3.8511	3.5077	3.5178	2.6167
H7	2.1874	4.3589	3.7882	3.8511	3.5077	1.7826		1.7885	1.1018	2.5662	3.7927	3.1753	2.7844	3.5179	2.6168
H8	2.1958	3.8354	3.1554	2.6583	2.8159	1.7885	1.7885		1.1017	3.1556	3.8354	2.6583	2.8160	4.1145	3.3503
C9	1.5448	3.5121	2.7833	2.8360	2.5470	1.1018	1.1018	1.1017		2.7834	3.5121	2.8359	2.5470	3.2334	2.3713
H10	2.1926	3.8032	4.3561	3.8472	3.5120	3.7882	2.5662	3.1556	2.7834		1.7850	1.7884	1.1018	2.9573	2.6945
H11	2.2011	2.5891	3.8032	3.1723	2.7982	4.3589	3.7927	3.8354	3.5121	1.7850		1.7800	1.1049	2.4941	2.7497
H12	2.2142	3.1726	3.8472	2.6635	2.8314	3.8511	3.1753	2.6583	2.8359	1.7884	1.7800		1.1032	3.6359	3.4213
C13	1.5521	2.7983	3.5120	2.8313	2.5529	3.5077	2.7844	2.8160	2.5470	1.1018	1.1049	1.1032		2.6162	2.4550
H14	1.9764	2.4939	2.9575	3.6358	2.6162	3.5178	3.5179	4.1145	3.2334	2.9573	2.4941	3.6359	2.6162		0.9769
O15	1.4453	2.7496	2.6946	3.4213	2.4550	2.6167	2.6168	3.3503	2.3713	2.6945	2.7497	3.4213	2.4550	0.9769

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	110.745	C1	C5	H3	110.263
C1	C5	H4	111.887	C1	C9	H6	110.354
C1	C9	H7	110.355	C1	C9	H8	111.023
C1	C13	H10	110.261	C1	C13	H11	110.745
C1	C13	H12	111.887	C1	O15	H14	107.788
H2	C5	H3	107.971	H2	C5	H4	107.437
H3	C5	H4	108.400	C5	C1	C9	110.653
C5	C1	C13	110.645	C5	C1	O15	109.926
H6	C9	H7	107.988	H6	C9	H8	108.518
H7	C9	H8	108.518	C9	C1	C13	110.653
C9	C1	O15	104.893	H10	C13	H11	107.971
H10	C13	H12	108.401	H11	C13	H12	107.438
C13	C1	O15	109.925

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.319
2	H	0.114
3	H	0.138
4	H	0.126
5	C	-0.415
6	H	0.137
7	H	0.137
8	H	0.123
9	C	-0.404
10	H	0.138
11	H	0.114
12	H	0.126
13	C	-0.415
14	H	0.359
15	O	-0.596

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

	x	y	z	Total
	1.162	0.000	-0.872	1.453
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-31.603	0.000	2.764
y	0.000	-33.317	0.000
z	2.764	0.000	-34.143

Traceless
	x	y	z
x	2.127	0.000	2.764
y	0.000	-0.444	0.000
z	2.764	0.000	-1.683

Polar
3z²-r²	-3.366
x²-y²	1.714
xy	0.000
xz	2.764
yz	0.000

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

	x	y	z
x	7.477	0.000	0.180
y	0.000	7.107	0.000
z	0.180	0.000	7.074

<r²> (average value of r²) Å²

<r²>	127.943
(<r²>)^1/2	11.311

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

using model chemistry: BLYP/6-31G*

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: BLYP/6-31G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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