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 B3LYP/aug-cc-pVDZ

	hartrees
Energy at 0K	-154.391801
Energy at 298.15K
HF Energy	-154.391801
Nuclear repulsion energy	74.293620

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 B3LYP/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3795	3683	14.21
2	A'	3151	3057	8.07
3	A'	2997	2908	57.39
4	A'	1492	1448	0.07
5	A'	1462	1419	3.75
6	A'	1399	1358	9.14
7	A'	1221	1185	39.92
8	A'	1046	1015	55.76
9	A'	955	927	74.03
10	A'	625	607	17.47
11	A'	389	378	27.10
12	A"	3263	3167	9.62
13	A"	3035	2946	41.22
14	A"	1266	1228	0.27
15	A"	1153	1119	0.28
16	A"	807	783	0.13
17	A"	250	243	110.32
18	A"	144i	139i	0.80

Unscaled Zero Point Vibrational Energy (zpe) 14080.9 cm^-1
Scaled (by 0.9704) Zero Point Vibrational Energy (zpe) 13664.1 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 B3LYP/aug-cc-pVDZ

A	B	C
1.25214	0.32378	0.28681

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

Geometric Data calculated at B3LYP/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-1.117	-0.384	0.000
C2	0.000	0.540	0.000
C3	1.264	-0.245	0.000
H4	-1.934	0.132	0.000
H5	-0.053	1.183	0.895
H6	-0.053	1.183	-0.895
H7	1.697	-0.599	-0.935
H8	1.697	-0.599	0.935

Atom - Atom Distances (Å)

	O1	C2	C3	H4	H5	H6	H7	H8
O1		1.4498	2.3853	0.9660	2.0950	2.0950	2.9729	2.9729
C2	1.4498		1.4877	1.9769	1.1032	1.1032	2.2474	2.2474
C3	2.3853	1.4877		3.2203	2.1382	2.1382	1.0893	1.0893
H4	0.9660	1.9769	3.2203		2.3339	2.3339	3.8199	3.8199
H5	2.0950	1.1032	2.1382	2.3339		1.7903	3.0958	2.4975
H6	2.0950	1.1032	2.1382	2.3339	1.7903		2.4975	3.0958
H7	2.9729	2.2474	1.0893	3.8199	3.0958	2.4975		1.8692
H8	2.9729	2.2474	1.0893	3.8199	2.4975	3.0958	1.8692

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	108.580	O1	C2	H5	109.544
O1	C2	H6	109.544	C2	O1	H4	108.165
C2	C3	H7	120.618	C2	C3	H8	120.618
C3	C2	H5	110.347	C3	C2	H6	110.347
H5	C2	H6	108.468	H7	C3	H8	118.174

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	O	-0.434
2	C	1.143
3	C	0.791
4	H	0.061
5	H	-0.364
6	H	-0.364
7	H	-0.416
8	H	-0.416

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

	x	y	z	Total
	-0.054	1.549	0.000	1.550
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-17.486	-2.851	0.000
y	-2.851	-20.780	0.000
z	0.000	0.000	-19.299

Traceless
	x	y	z
x	2.553	-2.851	0.000
y	-2.851	-2.387	0.000
z	0.000	0.000	-0.166

Polar
3z²-r²	-0.332
x²-y²	3.294
xy	-2.851
xz	0.000
yz	0.000

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

	x	y	z
x	5.865	-0.190	0.000
y	-0.190	4.753	0.000
z	0.000	0.000	4.502

<r²> (average value of r²) Å²

<r²>	51.232
(<r²>)^1/2	7.158

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3LYP/aug-cc-pVDZ

	hartrees
Energy at 0K	-154.393477
Energy at 298.15K	-154.397994
HF Energy	-154.393477
Nuclear repulsion energy	74.716960

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 B3LYP/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3831	3717	30.63
2	A	3282	3185	3.97
3	A	3162	3069	4.81
4	A	2943	2856	52.63
5	A	2905	2819	58.03
6	A	1463	1420	9.43
7	A	1447	1404	3.42
8	A	1399	1357	2.35
9	A	1261	1223	59.48
10	A	1204	1168	1.34
11	A	1107	1074	62.27
12	A	1053	1022	11.12
13	A	944	916	8.13
14	A	870	844	22.69
15	A	461	448	49.85
16	A	424	411	17.01
17	A	286	277	86.43
18	A	55	53	20.82

Unscaled Zero Point Vibrational Energy (zpe) 14047.5 cm^-1
Scaled (by 0.9704) Zero Point Vibrational Energy (zpe) 13631.7 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 B3LYP/aug-cc-pVDZ

A	B	C
1.33346	0.33308	0.28109

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

Geometric Data calculated at B3LYP/aug-cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-1.115	-0.378	-0.057
C2	-0.006	0.523	0.035
C3	1.255	-0.254	-0.013
H4	-1.929	0.113	0.099
H5	-0.068	1.102	0.982
H6	-0.032	1.264	-0.788
H7	2.198	0.244	-0.230
H8	1.254	-1.307	0.264

Atom - Atom Distances (Å)

	O1	C2	C3	H4	H5	H6	H7	H8
O1		1.4313	2.3734	0.9640	2.0894	2.0980	3.3752	2.5639
C2	1.4313		1.4824	1.9669	1.1120	1.1074	2.2377	2.2335
C3	2.3734	1.4824		3.2073	2.1409	2.1359	1.0886	1.0887
H4	0.9640	1.9669	3.2073		2.2846	2.3888	4.1424	3.4892
H5	2.0894	1.1120	2.1409	2.2846		1.7772	2.7097	2.8408
H6	2.0980	1.1074	2.1359	2.3888	1.7772		2.5149	3.0608
H7	3.3752	2.2377	1.0886	4.1424	2.7097	2.5149		1.8825
H8	2.5639	2.2335	1.0887	3.4892	2.8408	3.0608	1.8825

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	109.072	O1	C2	H5	109.840
O1	C2	H6	110.815	C2	O1	H4	108.830
C2	C3	H7	120.221	C2	C3	H8	119.835
C3	C2	H5	110.403	C3	C2	H6	110.284
H5	C2	H6	106.408	H7	C3	H8	119.676

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	O	-0.417
2	C	1.211
3	C	0.723
4	H	0.073
5	H	-0.343
6	H	-0.353
7	H	-0.466
8	H	-0.428

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

	x	y	z	Total
	-0.235	1.709	0.208	1.738
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-16.811	-1.854	-0.316
y	-1.854	-19.714	-0.251
z	-0.316	-0.251	-20.965

Traceless
	x	y	z
x	3.529	-1.854	-0.316
y	-1.854	-0.826	-0.251
z	-0.316	-0.251	-2.703

Polar
3z²-r²	-5.406
x²-y²	2.904
xy	-1.854
xz	-0.316
yz	-0.251

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

	x	y	z
x	5.673	-0.220	-0.048
y	-0.220	4.962	0.027
z	-0.048	0.027	4.411

<r²> (average value of r²) Å²

<r²>	50.977
(<r²>)^1/2	7.140

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

using model chemistry: B3LYP/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: B3LYP/aug-cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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