CCCBDB calculation results Page

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

Conformer 1 (CS)

Jump to S1C2

Energy calculated at mPW1PW91/aug-cc-pVTZ

	hartrees
Energy at 0K	-154.390615
Energy at 298.15K
HF Energy	-154.390615
Nuclear repulsion energy	74.918665

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 mPW1PW91/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3863	3701	20.88
2	A'	3168	3035	7.78
3	A'	3009	2883	55.67
4	A'	1520	1456	0.23
5	A'	1477	1415	5.63
6	A'	1426	1367	6.48
7	A'	1230	1179	40.38
8	A'	1062	1017	88.27
9	A'	1000	958	44.85
10	A'	619	593	16.76
11	A'	385	369	29.88
12	A"	3274	3137	8.11
13	A"	3043	2916	38.94
14	A"	1288	1234	0.42
15	A"	1169	1120	0.38
16	A"	809	775	0.04
17	A"	224	215	112.24
18	A"	153i	147i	1.27

Unscaled Zero Point Vibrational Energy (zpe) 14206.4 cm^-1
Scaled (by 0.9581) Zero Point Vibrational Energy (zpe) 13611.2 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 mPW1PW91/aug-cc-pVTZ

A	B	C
1.28180	0.32804	0.29108

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

Geometric Data calculated at mPW1PW91/aug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-1.112	-0.370	0.000
C2	0.000	0.531	0.000
C3	1.256	-0.251	0.000
H4	-1.918	0.150	0.000
H5	-0.041	1.174	0.886
H6	-0.041	1.174	-0.886
H7	1.679	-0.610	-0.927
H8	1.679	-0.610	0.927

Atom - Atom Distances (Å)

	O1	C2	C3	H4	H5	H6	H7	H8
O1		1.4312	2.3714	0.9590	2.0770	2.0770	2.9509	2.9509
C2	1.4312		1.4796	1.9551	1.0953	1.0953	2.2318	2.2318
C3	2.3714	1.4796		3.1992	2.1208	2.1208	1.0803	1.0803
H4	0.9590	1.9551	3.1992		2.3136	2.3136	3.7914	3.7914
H5	2.0770	1.0953	2.1208	2.3136		1.7719	3.0706	2.4787
H6	2.0770	1.0953	2.1208	2.3136	1.7719		2.4787	3.0706
H7	2.9509	2.2318	1.0803	3.7914	3.0706	2.4787		1.8537
H8	2.9509	2.2318	1.0803	3.7914	2.4787	3.0706	1.8537

picture of 2-hydroxy ethyl radical state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	109.097	O1	C2	H5	109.874
O1	C2	H6	109.874	C2	O1	H4	108.139
C2	C3	H7	120.540	C2	C3	H8	120.540
C3	C2	H5	110.006	C3	C2	H6	110.006
H5	C2	H6	107.973	H7	C3	H8	118.174

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	O	-0.433
2	C	0.143
3	C	-0.753
4	H	0.112
5	H	0.165
6	H	0.165
7	H	0.301
8	H	0.301

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

	x	y	z	Total
	-0.121	1.509	0.000	1.514
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-17.139	-2.884	0.000
y	-2.884	-20.400	0.000
z	0.000	0.000	-18.971

Traceless
	x	y	z
x	2.546	-2.884	0.000
y	-2.884	-2.345	0.000
z	0.000	0.000	-0.201

Polar
3z²-r²	-0.402
x²-y²	3.260
xy	-2.884
xz	0.000
yz	0.000

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

	x	y	z
x	5.600	-0.179	0.000
y	-0.179	4.628	0.000
z	0.000	0.000	4.403

<r²> (average value of r²) Å²

<r²>	50.422
(<r²>)^1/2	7.101

Conformer 2 (C1)

Jump to S1C1

Energy calculated at mPW1PW91/aug-cc-pVTZ

	hartrees
Energy at 0K	-154.392485
Energy at 298.15K	-154.397064
HF Energy	-154.392485
Nuclear repulsion energy	75.311710

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 mPW1PW91/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3894	3731	35.84
2	A	3292	3154	3.39
3	A	3180	3046	4.29
4	A	2966	2842	49.27
5	A	2923	2800	54.43
6	A	1491	1429	9.20
7	A	1465	1404	4.84
8	A	1419	1360	0.91
9	A	1270	1217	57.20
10	A	1229	1177	5.12
11	A	1137	1090	63.43
12	A	1065	1020	17.22
13	A	960	920	8.53
14	A	880	843	17.30
15	A	453	434	34.94
16	A	416	398	31.19
17	A	271	259	86.17
18	A	98	94	23.13

Unscaled Zero Point Vibrational Energy (zpe) 14204.6 cm^-1
Scaled (by 0.9581) Zero Point Vibrational Energy (zpe) 13609.5 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 mPW1PW91/aug-cc-pVTZ

A	B	C
1.36133	0.33724	0.28535

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

Geometric Data calculated at mPW1PW91/aug-cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-1.106	-0.375	-0.038
C2	-0.009	0.516	0.024
C3	1.248	-0.252	-0.013
H4	-1.916	0.125	0.063
H5	-0.058	1.119	0.946
H6	-0.037	1.232	-0.810
H7	2.191	0.257	-0.143
H8	1.235	-1.314	0.181

Atom - Atom Distances (Å)

	O1	C2	C3	H4	H5	H6	H7	H8
O1		1.4151	2.3574	0.9572	2.0740	2.0797	3.3587	2.5311
C2	1.4151		1.4730	1.9469	1.1034	1.1001	2.2209	2.2175
C3	2.3574	1.4730		3.1869	2.1226	2.1193	1.0795	1.0793
H4	0.9572	1.9469	3.1869		2.2848	2.3487	4.1137	3.4654
H5	2.0740	1.1034	2.1226	2.2848		1.7603	2.6430	2.8595
H6	2.0797	1.1001	2.1193	2.3487	1.7603		2.5220	3.0138
H7	3.3587	2.2209	1.0795	4.1137	2.6430	2.5220		1.8674
H8	2.5311	2.2175	1.0793	3.4654	2.8595	3.0138	1.8674

picture of 2-hydroxy ethyl radical state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	109.402	O1	C2	H5	110.261
O1	C2	H6	110.933	C2	O1	H4	108.771
C2	C3	H7	120.143	C2	C3	H8	119.849
C3	C2	H5	110.117	C3	C2	H6	110.049
H5	C2	H6	106.039	H7	C3	H8	119.771

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	O	-0.424
2	C	0.098
3	C	-0.812
4	H	0.104
5	H	0.212
6	H	0.205
7	H	0.265
8	H	0.351

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

	x	y	z	Total
	-0.266	1.675	0.288	1.720
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-16.407	-1.846	-0.427
y	-1.846	-19.393	-0.313
z	-0.427	-0.313	-20.620

Traceless
	x	y	z
x	3.599	-1.846	-0.427
y	-1.846	-0.880	-0.313
z	-0.427	-0.313	-2.720

Polar
3z²-r²	-5.440
x²-y²	2.986
xy	-1.846
xz	-0.427
yz	-0.313

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

	x	y	z
x	5.503	-0.193	-0.058
y	-0.193	4.830	0.028
z	-0.058	0.028	4.311

<r²> (average value of r²) Å²

<r²>	50.186
(<r²>)^1/2	7.084

All results from a given calculation for CH₂CH₂OH (2-hydroxy ethyl radical)

using model chemistry: mPW1PW91/aug-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 CH2CH2OH (2-hydroxy ethyl radical)

using model chemistry: mPW1PW91/aug-cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₂CH₂OH (2-hydroxy ethyl radical)