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-pVDZ

	hartrees
Energy at 0K	-154.351872
Energy at 298.15K
HF Energy	-154.351872
Nuclear repulsion energy	74.661511

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-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3862	3701	19.24
2	A'	3177	3044	8.46
3	A'	3020	2894	58.69
4	A'	1499	1437	0.04
5	A'	1469	1408	5.37
6	A'	1411	1352	7.83
7	A'	1231	1180	40.30
8	A'	1073	1028	83.24
9	A'	1000	958	47.11
10	A'	620	594	18.06
11	A'	390	374	29.08
12	A"	3293	3156	9.36
13	A"	3064	2936	41.21
14	A"	1276	1223	0.31
15	A"	1160	1111	0.32
16	A"	808	775	0.08
17	A"	259	248	113.67
18	A"	138i	133i	0.39

Unscaled Zero Point Vibrational Energy (zpe) 14237.2 cm^-1
Scaled (by 0.9583) Zero Point Vibrational Energy (zpe) 13643.5 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-pVDZ

A	B	C
1.26479	0.32706	0.28991

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

Geometric Data calculated at mPW1PW91/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-1.113	-0.371	0.000
C2	0.000	0.535	0.000
C3	1.257	-0.254	0.000
H4	-1.922	0.150	0.000
H5	-0.042	1.180	0.893
H6	-0.042	1.180	-0.893
H7	1.683	-0.616	-0.933
H8	1.683	-0.616	0.933

Atom - Atom Distances (Å)

	O1	C2	C3	H4	H5	H6	H7	H8
O1		1.4350	2.3731	0.9619	2.0858	2.0858	2.9584	2.9584
C2	1.4350		1.4843	1.9600	1.1023	1.1023	2.2428	2.2428
C3	2.3731	1.4843		3.2046	2.1310	2.1310	1.0881	1.0881
H4	0.9619	1.9600	3.2046		2.3224	2.3224	3.8021	3.8021
H5	2.0858	1.1023	2.1310	2.3224		1.7853	3.0883	2.4910
H6	2.0858	1.1023	2.1310	2.3224	1.7853		2.4910	3.0883
H7	2.9584	2.2428	1.0881	3.8021	3.0883	2.4910		1.8666
H8	2.9584	2.2428	1.0881	3.8021	2.4910	3.0883	1.8666

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	108.748	O1	C2	H5	109.891
O1	C2	H6	109.891	C2	O1	H4	108.089
C2	C3	H7	120.581	C2	C3	H8	120.581
C3	C2	H5	110.075	C3	C2	H6	110.075
H5	C2	H6	108.155	H7	C3	H8	118.133

Electronic energy levels

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

Number	Element	Mulliken
1	O	-0.479
2	C	0.816
3	C	0.505
4	H	0.101
5	H	-0.207
6	H	-0.207
7	H	-0.265
8	H	-0.265

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

	x	y	z	Total
	-0.111	1.520	0.000	1.524
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-17.224	-2.890	0.000
y	-2.890	-20.479	0.000
z	0.000	0.000	-19.032

Traceless
	x	y	z
x	2.531	-2.890	0.000
y	-2.890	-2.351	0.000
z	0.000	0.000	-0.181

Polar
3z²-r²	-0.361
x²-y²	3.255
xy	-2.890
xz	0.000
yz	0.000

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

	x	y	z
x	5.622	-0.192	0.000
y	-0.192	4.636	0.000
z	0.000	0.000	4.390

<r²> (average value of r²) Å²

<r²>	50.679
(<r²>)^1/2	7.119

Conformer 2 (C1)

Jump to S1C1

Energy calculated at mPW1PW91/aug-cc-pVDZ

	hartrees
Energy at 0K	-154.353642
Energy at 298.15K	-154.358178
HF Energy	-154.353642
Nuclear repulsion energy	75.054133

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-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3896	3734	34.69
2	A	3314	3175	3.81
3	A	3190	3057	5.02
4	A	2977	2853	49.96
5	A	2941	2818	60.10
6	A	1473	1411	11.34
7	A	1457	1396	2.41
8	A	1404	1346	1.47
9	A	1269	1216	64.19
10	A	1218	1167	1.40
11	A	1140	1093	63.56
12	A	1065	1021	9.62
13	A	951	911	8.08
14	A	883	846	18.34
15	A	451	432	43.16
16	A	422	404	25.02
17	A	282	270	86.35
18	A	66	63	22.54

Unscaled Zero Point Vibrational Energy (zpe) 14198.3 cm^-1
Scaled (by 0.9583) Zero Point Vibrational Energy (zpe) 13606.2 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-pVDZ

A	B	C
1.34494	0.33636	0.28381

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

Geometric Data calculated at mPW1PW91/aug-cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-1.107	-0.378	-0.026
C2	-0.009	0.520	0.018
C3	1.250	-0.253	-0.012
H4	-1.921	0.127	0.036
H5	-0.056	1.142	0.936
H6	-0.043	1.226	-0.834
H7	2.203	0.261	-0.101
H8	1.229	-1.330	0.134

Atom - Atom Distances (Å)

	O1	C2	C3	H4	H5	H6	H7	H8
O1		1.4189	2.3602	0.9598	2.0836	2.0878	3.3724	2.5271
C2	1.4189		1.4780	1.9512	1.1099	1.1074	2.2310	2.2289
C3	2.3602	1.4780		3.1936	2.1330	2.1301	1.0872	1.0867
H4	0.9598	1.9512	3.1936		2.3061	2.3429	4.1285	3.4714
H5	2.0836	1.1099	2.1330	2.3061		1.7723	2.6373	2.8989
H6	2.0878	1.1074	2.1301	2.3429	1.7723		2.5526	3.0147
H7	3.3724	2.2310	1.0872	4.1285	2.6373	2.5526		1.8809
H8	2.5271	2.2289	1.0867	3.4714	2.8989	3.0147	1.8809

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	109.106	O1	C2	H5	110.371
O1	C2	H6	110.868	C2	O1	H4	108.693
C2	C3	H7	120.089	C2	C3	H8	119.928
C3	C2	H5	110.213	C3	C2	H6	110.127
H5	C2	H6	106.130	H7	C3	H8	119.810

Electronic energy levels

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

Number	Element	Mulliken
1	O	-0.474
2	C	0.904
3	C	0.427
4	H	0.112
5	H	-0.185
6	H	-0.194
7	H	-0.310
8	H	-0.279

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

	x	y	z	Total
	-0.265	1.686	0.201	1.719
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-16.454	-1.841	-0.251
y	-1.841	-19.435	-0.245
z	-0.251	-0.245	-20.752

Traceless
	x	y	z
x	3.639	-1.841	-0.251
y	-1.841	-0.831	-0.245
z	-0.251	-0.245	-2.808

Polar
3z²-r²	-5.615
x²-y²	2.980
xy	-1.841
xz	-0.251
yz	-0.245

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

	x	y	z
x	5.492	-0.203	-0.041
y	-0.203	4.830	0.024
z	-0.041	0.024	4.301

<r²> (average value of r²) Å²

<r²>	50.449
(<r²>)^1/2	7.103

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

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-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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