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 HF/Def2TZVPP

	hartrees
Energy at 0K	-232.255107
Energy at 298.15K	-232.266655
HF Energy	-232.255107
Nuclear repulsion energy	200.687187

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/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4169	3779	35.77
2	A'	3239	2936	83.92
3	A'	3228	2926	2.82
4	A'	3215	2914	78.49
5	A'	3172	2875	6.68
6	A'	3157	2862	50.53
7	A'	1634	1481	6.70
8	A'	1623	1471	3.09
9	A'	1603	1453	0.02
10	A'	1553	1408	4.68
11	A'	1535	1391	25.13
12	A'	1469	1332	42.18
13	A'	1360	1233	67.25
14	A'	1254	1136	55.11
15	A'	1115	1011	16.49
16	A'	1028	932	42.73
17	A'	994	901	0.10
18	A'	794	720	2.36
19	A'	495	448	9.40
20	A'	446	404	0.42
21	A'	362	329	1.30
22	A'	292	265	0.07
23	A"	3240	2936	60.62
24	A"	3230	2927	5.00
25	A"	3206	2906	5.28
26	A"	3151	2856	20.22
27	A"	1615	1464	2.35
28	A"	1601	1451	0.06
29	A"	1591	1442	0.04
30	A"	1527	1385	14.67
31	A"	1364	1236	22.03
32	A"	1135	1029	2.34
33	A"	1037	940	0.00
34	A"	982	890	0.11
35	A"	502	455	11.14
36	A"	365	331	8.34
37	A"	309	280	85.59
38	A"	279	253	26.37
39	A"	218	198	3.13

Unscaled Zero Point Vibrational Energy (zpe) 31543.3 cm^-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 28590.8 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/Def2TZVPP

A	B	C
0.15902	0.15830	0.15143

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

Geometric Data calculated at HF/Def2TZVPP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.000	0.021	0.000
O2	-0.485	1.350	0.000
C3	1.517	0.141	0.000
C4	-0.485	-0.699	1.256
C5	-0.485	-0.699	-1.256
H6	-1.424	1.353	0.000
H7	1.983	-0.837	0.000
H8	1.850	0.682	-0.877
H9	1.850	0.682	0.877
H10	-0.101	-1.711	1.300
H11	-0.101	-1.711	-1.300
H12	-0.160	-0.168	2.142
H13	-1.569	-0.754	1.274
H14	-0.160	-0.168	-2.142
H15	-1.569	-0.754	-1.274

Atom - Atom Distances (Å)

	C1	O2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4145	1.5224	1.5266	1.5266	1.9502	2.1606	2.1515	2.1515	2.1681	2.1681	2.1559	2.1644	2.1559	2.1644
O2	1.4145		2.3387	2.4029	2.4029	0.9394	3.2972	2.5819	2.5819	3.3476	3.3476	2.6449	2.6879	2.6449	2.6879
C3	1.5224	2.3387		2.5085	2.5085	3.1816	1.0834	1.0825	1.0825	2.7824	2.7824	2.7377	3.4570	2.7377	3.4570
C4	1.5266	2.4029	2.5085		2.5121	2.5829	2.7723	3.4507	2.7390	1.0836	2.7759	1.0826	1.0857	3.4544	2.7529
C5	1.5266	2.4029	2.5085	2.5121		2.5829	2.7723	2.7390	3.4507	2.7759	1.0836	3.4544	2.7529	1.0826	1.0857
H6	1.9502	0.9394	3.1816	2.5829	2.5829		4.0504	3.4555	3.4555	3.5821	3.5821	2.9155	2.4669	2.9155	2.4669
H7	2.1606	3.2972	1.0834	2.7723	2.7723	4.0504		1.7590	1.7590	2.6071	2.6071	3.1024	3.7742	3.1024	3.7742
H8	2.1515	2.5819	1.0825	3.4507	2.7390	3.4555	1.7590		1.7537	3.7780	3.1167	3.7246	4.2869	2.5221	3.7297
H9	2.1515	2.5819	1.0825	2.7390	3.4507	3.4555	1.7590	1.7537		3.1167	3.7780	2.5221	3.7297	3.7246	4.2869
H10	2.1681	3.3476	2.7824	1.0836	2.7759	3.5821	2.6071	3.7780	3.1167		2.5999	1.7590	1.7524	3.7724	3.1135
H11	2.1681	3.3476	2.7824	2.7759	1.0836	3.5821	2.6071	3.1167	3.7780	2.5999		3.7724	3.1135	1.7590	1.7524
H12	2.1559	2.6449	2.7377	1.0826	3.4544	2.9155	3.1024	3.7246	2.5221	1.7590	3.7724		1.7560	4.2835	3.7411
H13	2.1644	2.6879	3.4570	1.0857	2.7529	2.4669	3.7742	4.2869	3.7297	1.7524	3.1135	1.7560		3.7411	2.5475
H14	2.1559	2.6449	2.7377	3.4544	1.0826	2.9155	3.1024	2.5221	3.7246	3.7724	1.7590	4.2835	3.7411		1.7560
H15	2.1644	2.6879	3.4570	2.7529	1.0857	2.4669	3.7742	3.7297	4.2869	3.1135	1.7524	3.7411	2.5475	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	33.698	C1	C5	H3	34.586
C1	C5	H4	34.637	C1	C9	H6	30.843
C1	C9	H7	66.196	C1	C9	H8	65.950
C1	C13	H10	66.250	C1	C13	H11	44.103
C1	C13	H12	65.764	C1	O15	H14	65.764
H2	C5	H3	56.823	H2	C5	H4	58.485
H3	C5	H4	59.952	C5	C1	C9	138.867
C5	C1	C13	94.888	C5	C1	O15	27.972
H6	C9	H7	96.476	H6	C9	H8	75.301
H7	C9	H8	60.101	C9	C1	C13	119.574
C9	C1	O15	166.707	H10	C13	H11	56.611
H10	C13	H12	60.181	H11	C13	H12	97.636
C13	C1	O15	72.099

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	0.421
2	O	-0.446
3	C	-0.197
4	C	-0.238
5	C	-0.238
6	H	0.189
7	H	0.042
8	H	0.066
9	H	0.066
10	H	0.048
11	H	0.048
12	H	0.073
13	H	0.047
14	H	0.073
15	H	0.047

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

	x	y	z	Total
	-0.833	-1.370	0.000	1.603
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-30.473	-1.428	0.000
y	-1.428	-36.094	0.000
z	0.000	0.000	-33.686

Traceless
	x	y	z
x	4.417	-1.428	0.000
y	-1.428	-4.015	0.000
z	0.000	0.000	-0.402

Polar
3z²-r²	-0.805
x²-y²	5.622
xy	-1.428
xz	0.000
yz	0.000

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

	x	y	z
x	7.821	0.073	0.000
y	0.073	7.320	0.000
z	0.000	0.000	7.628

<r²> (average value of r²) Å²

<r²>	124.570
(<r²>)^1/2	11.161

Conformer 2 (C1)

Jump to S1C1

Energy calculated at HF/Def2TZVPP

	hartrees
Energy at 0K	-232.255107
Energy at 298.15K	-232.266670
HF Energy	-232.255107
Nuclear repulsion energy	200.697921

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/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4165	3775	35.86
2	A	3239	2936	60.38
3	A	3239	2936	83.12
4	A	3229	2927	5.66
5	A	3228	2926	3.50
6	A	3215	2914	78.84
7	A	3205	2905	4.93
8	A	3171	2874	6.72
9	A	3157	2861	50.25
10	A	3150	2855	20.24
11	A	1634	1481	6.69
12	A	1623	1471	3.09
13	A	1615	1464	2.34
14	A	1603	1453	0.02
15	A	1601	1451	0.06
16	A	1591	1442	0.04
17	A	1553	1408	4.66
18	A	1535	1391	25.25
19	A	1528	1385	14.74
20	A	1469	1332	42.33
21	A	1365	1237	21.95
22	A	1361	1233	67.15
23	A	1254	1137	55.14
24	A	1135	1029	2.33
25	A	1116	1011	16.34
26	A	1037	940	0.00
27	A	1029	932	42.69
28	A	994	901	0.09
29	A	983	891	0.11
30	A	794	720	2.36
31	A	502	455	11.29
32	A	495	449	9.38
33	A	446	405	0.42
34	A	365	331	9.39
35	A	363	329	1.30
36	A	313	284	90.56
37	A	293	266	0.07
38	A	281	255	20.57
39	A	220	199	2.76

Unscaled Zero Point Vibrational Energy (zpe) 31547.3 cm^-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 28594.5 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 HF/Def2TZVPP

A	B	C
0.15906	0.15829	0.15148

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

Geometric Data calculated at HF/Def2TZVPP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.007	-0.000	0.013
H2	1.722	1.274	-0.271
H3	0.207	2.143	-0.107
H4	0.589	1.308	-1.606
C5	0.667	1.258	-0.527
H6	-1.972	0.875	0.122
H7	-1.971	-0.876	0.122
H8	-1.669	-0.000	-1.371
C9	-1.498	-0.000	-0.302
H10	0.207	-2.143	-0.107
H11	1.722	-1.274	-0.272
H12	0.589	-1.308	-1.606
C13	0.667	-1.258	-0.527
H14	0.978	0.000	1.700
O15	0.079	-0.000	1.431

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	H12	C13	H14	O15
C1		2.1663	2.1574	2.1651	1.5261	2.1534	2.1534	2.1632	1.5237	2.1574	2.1663	2.1651	1.5261	1.9538	1.4209
H2	2.1663		1.7542	1.7503	1.0854	3.7353	4.2912	3.7857	3.4626	3.7416	2.5480	3.1195	2.7551	2.4622	2.6874
H3	2.1574	1.7542		1.7575	1.0820	2.5308	3.7299	3.1165	2.7456	4.2868	3.7416	3.7823	3.4582	2.9078	2.6415
H4	2.1651	1.7503	1.7575		1.0829	3.1191	3.7830	2.6206	2.7871	3.7823	3.1194	2.6167	2.7853	3.5765	3.3460
C5	1.5261	1.0854	1.0820	1.0829		2.7436	3.4547	2.7846	2.5139	3.4582	2.7550	2.7853	2.5166	2.5766	2.4007
H6	2.1534	3.7353	2.5308	3.1191	2.7436		1.7512	1.7571	1.0819	3.7299	4.2912	3.7830	3.4547	3.4582	2.5854
H7	2.1534	4.2912	3.7299	3.7830	3.4547	1.7512		1.7571	1.0819	2.5308	3.7353	3.1190	2.7436	3.4582	2.5855
H8	2.1632	3.7857	3.1165	2.6206	2.7846	1.7571	1.7571		1.0831	3.1166	3.7857	2.6206	2.7847	4.0552	3.3031
C9	1.5237	3.4626	2.7456	2.7871	2.5139	1.0819	1.0819	1.0831		2.7457	3.4626	2.7870	2.5139	3.1843	2.3430
H10	2.1574	3.7416	4.2868	3.7823	3.4582	3.7299	2.5308	3.1166	2.7457		1.7542	1.7575	1.0820	2.9078	2.6415
H11	2.1663	2.5480	3.7416	3.1194	2.7550	4.2912	3.7353	3.7857	3.4626	1.7542		1.7503	1.0854	2.4622	2.6874
H12	2.1651	3.1195	3.7823	2.6167	2.7853	3.7830	3.1190	2.6206	2.7870	1.7575	1.7503		1.0829	3.5765	3.3460
C13	1.5261	2.7551	3.4582	2.7853	2.5166	3.4547	2.7436	2.7847	2.5139	1.0820	1.0854	1.0829		2.5766	2.4007
H14	1.9538	2.4622	2.9078	3.5765	2.5766	3.4582	3.4582	4.0552	3.1843	2.9078	2.4622	3.5765	2.5766		0.9390
O15	1.4209	2.6874	2.6415	3.3460	2.4007	2.5854	2.5855	3.3031	2.3430	2.6415	2.6874	3.3460	2.4007	0.9390

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	110.974	C1	C5	H3	110.464
C1	C5	H4	111.029	C1	C9	H6	110.322
C1	C9	H7	110.322	C1	C9	H8	111.035
C1	C13	H10	110.464	C1	C13	H11	110.974
C1	C13	H12	111.029	C1	O15	H14	110.094
H2	C5	H3	108.063	H2	C5	H4	107.653
H3	C5	H4	108.545	C5	C1	C9	111.038
C5	C1	C13	111.085	C5	C1	O15	109.049
H6	C9	H7	108.064	H6	C9	H8	108.507
H7	C9	H8	108.507	C9	C1	C13	111.038
C9	C1	O15	105.391	H10	C13	H11	108.063
H10	C13	H12	108.545	H11	C13	H12	107.653
C13	C1	O15	109.049

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	0.421
2	H	0.047
3	H	0.073
4	H	0.048
5	C	-0.238
6	H	0.066
7	H	0.066
8	H	0.043
9	C	-0.197
10	H	0.073
11	H	0.047
12	H	0.048
13	C	-0.238
14	H	0.189
15	O	-0.446

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

	x	y	z	Total
	1.211	0.000	-1.050	1.603
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-31.823	0.000	2.798
y	0.000	-33.692	0.000
z	2.798	0.000	-34.741

Traceless
	x	y	z
x	2.393	0.000	2.798
y	0.000	-0.410	0.000
z	2.798	0.000	-1.983

Polar
3z²-r²	-3.966
x²-y²	1.868
xy	0.000
xz	2.798
yz	0.000

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

	x	y	z
x	7.817	0.000	0.087
y	0.000	7.627	0.000
z	0.087	0.000	7.324

<r²> (average value of r²) Å²

<r²>	124.553
(<r²>)^1/2	11.160

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

using model chemistry: HF/Def2TZVPP

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: HF/Def2TZVPP

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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