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 HSEh1PBE/aug-cc-pVDZ

	hartrees
Energy at 0K	-154.223409
Energy at 298.15K
HF Energy	-154.223409
Nuclear repulsion energy	74.646145

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 HSEh1PBE/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3852	3707	18.55
2	A'	3171	3051	8.13
3	A'	3014	2900	58.78
4	A'	1493	1437	0.07
5	A'	1463	1407	5.75
6	A'	1406	1353	7.72
7	A'	1229	1182	39.70
8	A'	1073	1033	82.25
9	A'	999	961	48.83
10	A'	620	597	17.95
11	A'	388	374	28.90
12	A"	3287	3163	8.96
13	A"	3057	2941	41.19
14	A"	1271	1223	0.30
15	A"	1156	1112	0.31
16	A"	805	774	0.09
17	A"	257	247	113.12
18	A"	153i	147i	0.41

Unscaled Zero Point Vibrational Energy (zpe) 14193.8 cm^-1
Scaled (by 0.9622) Zero Point Vibrational Energy (zpe) 13657.3 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 HSEh1PBE/aug-cc-pVDZ

A	B	C
1.26306	0.32719	0.29000

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

Geometric Data calculated at HSEh1PBE/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	1.181	0.894
H6	-0.042	1.181	-0.894
H7	1.684	-0.615	-0.934
H8	1.684	-0.615	0.934

Atom - Atom Distances (Å)

	O1	C2	C3	H4	H5	H6	H7	H8
O1		1.4352	2.3721	0.9627	2.0872	2.0872	2.9585	2.9585
C2	1.4352		1.4837	1.9606	1.1035	1.1035	2.2433	2.2433
C3	2.3721	1.4837		3.2043	2.1316	2.1316	1.0892	1.0892
H4	0.9627	1.9606	3.2043		2.3237	2.3237	3.8029	3.8029
H5	2.0872	1.1035	2.1316	2.3237		1.7873	3.0899	2.4915
H6	2.0872	1.1035	2.1316	2.3237	1.7873		2.4915	3.0899
H7	2.9585	2.2433	1.0892	3.8029	3.0899	2.4915		1.8688
H8	2.9585	2.2433	1.0892	3.8029	2.4915	3.0899	1.8688

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	108.704	O1	C2	H5	109.908
O1	C2	H6	109.908	C2	O1	H4	108.074
C2	C3	H7	120.580	C2	C3	H8	120.580
C3	C2	H5	110.082	C3	C2	H6	110.082
H5	C2	H6	108.152	H7	C3	H8	118.150

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	O	-0.472
2	C	0.867
3	C	0.548
4	H	0.091
5	H	-0.229
6	H	-0.229
7	H	-0.289
8	H	-0.289

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

	x	y	z	Total
	-0.115	1.512	0.000	1.516
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-17.270	-2.881	0.000
y	-2.881	-20.554	0.000
z	0.000	0.000	-19.101

Traceless
	x	y	z
x	2.558	-2.881	0.000
y	-2.881	-2.369	0.000
z	0.000	0.000	-0.189

Polar
3z²-r²	-0.377
x²-y²	3.284
xy	-2.881
xz	0.000
yz	0.000

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

	x	y	z
x	5.679	-0.197	0.000
y	-0.197	4.680	0.000
z	0.000	0.000	4.440

<r²> (average value of r²) Å²

<r²>	50.721
(<r²>)^1/2	7.122

Conformer 2 (C1)

Jump to S1C1

Energy calculated at HSEh1PBE/aug-cc-pVDZ

	hartrees
Energy at 0K	-154.225312
Energy at 298.15K	-154.229807
HF Energy	-154.225312
Nuclear repulsion energy	75.047583

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 HSEh1PBE/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3885	3738	35.09
2	A	3309	3184	3.44
3	A	3185	3064	4.65
4	A	2963	2851	49.83
5	A	2935	2824	60.99
6	A	1467	1412	12.63
7	A	1451	1396	1.69
8	A	1399	1346	1.41
9	A	1267	1219	65.91
10	A	1213	1167	0.80
11	A	1141	1097	64.48
12	A	1063	1023	7.59
13	A	944	908	6.81
14	A	884	851	19.78
15	A	446	429	44.51
16	A	425	409	24.85
17	A	288	277	84.62
18	A	43	41	22.93

Unscaled Zero Point Vibrational Energy (zpe) 14152.5 cm^-1
Scaled (by 0.9622) Zero Point Vibrational Energy (zpe) 13617.5 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 HSEh1PBE/aug-cc-pVDZ

A	B	C
1.34390	0.33672	0.28385

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

Geometric Data calculated at HSEh1PBE/aug-cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-1.106	-0.378	-0.057
C2	-0.009	0.521	0.035
C3	1.248	-0.253	-0.014
H4	-1.915	0.116	0.099
H5	-0.070	1.098	0.982
H6	-0.035	1.261	-0.787
H7	2.191	0.247	-0.226
H8	1.245	-1.305	0.265

Atom - Atom Distances (Å)

	O1	C2	C3	H4	H5	H6	H7	H8
O1		1.4220	2.3575	0.9610	2.0822	2.0900	3.3601	2.5473
C2	1.4220		1.4768	1.9496	1.1109	1.1065	2.2322	2.2271
C3	2.3575	1.4768		3.1861	2.1343	2.1299	1.0885	1.0886
H4	0.9610	1.9496	3.1861		2.2690	2.3727	4.1208	3.4685
H5	2.0822	1.1109	2.1343	2.2690		1.7774	2.7012	2.8316
H6	2.0900	1.1065	2.1299	2.3727	1.7774		2.5099	3.0549
H7	3.3601	2.2322	1.0885	4.1208	2.7012	2.5099		1.8832
H8	2.5473	2.2271	1.0886	3.4685	2.8316	3.0549	1.8832

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	108.819	O1	C2	H5	109.981
O1	C2	H6	110.884	C2	O1	H4	108.243
C2	C3	H7	120.200	C2	C3	H8	119.719
C3	C2	H5	110.337	C3	C2	H6	110.250
H5	C2	H6	106.560	H7	C3	H8	119.763

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	O	-0.464
2	C	0.949
3	C	0.474
4	H	0.102
5	H	-0.207
6	H	-0.214
7	H	-0.337
8	H	-0.303

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

	x	y	z	Total
	-0.281	1.679	0.146	1.708
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-16.503	-1.833	-0.196
y	-1.833	-19.489	-0.182
z	-0.196	-0.182	-20.843

Traceless
	x	y	z
x	3.663	-1.833	-0.196
y	-1.833	-0.816	-0.182
z	-0.196	-0.182	-2.847

Polar
3z²-r²	-5.694
x²-y²	2.986
xy	-1.833
xz	-0.196
yz	-0.182

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

	x	y	z
x	5.537	-0.210	-0.032
y	-0.210	4.886	0.019
z	-0.032	0.019	4.344

<r²> (average value of r²) Å²

<r²>	50.482
(<r²>)^1/2	7.105

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

using model chemistry: HSEh1PBE/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: HSEh1PBE/aug-cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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