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 PBEPBE/6-31G(2df,p)

	hartrees
Energy at 0K	-154.176830
Energy at 298.15K
HF Energy	-154.176830
Nuclear repulsion energy	74.259516

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 PBEPBE/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3686	3648	3.75
2	A'	3094	3062	8.77
3	A'	2892	2862	63.53
4	A'	1466	1451	0.70
5	A'	1427	1413	4.01
6	A'	1386	1372	7.88
7	A'	1202	1189	38.69
8	A'	1025	1014	45.80
9	A'	957	947	65.76
10	A'	588	582	13.81
11	A'	365	361	23.89
12	A"	3202	3169	10.13
13	A"	2922	2892	57.80
14	A"	1229	1217	0.12
15	A"	1129	1117	0.64
16	A"	781	773	0.11
17	A"	220	218	99.22
18	A"	191i	189i	3.92

Unscaled Zero Point Vibrational Energy (zpe) 13689.2 cm^-1
Scaled (by 0.9897) Zero Point Vibrational Energy (zpe) 13548.2 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 PBEPBE/6-31G(2df,p)

A	B	C
1.25434	0.32344	0.28663

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

Geometric Data calculated at PBEPBE/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-1.122	-0.374	0.000
C2	0.000	0.533	0.000
C3	1.264	-0.254	0.000
H4	-1.920	0.183	0.000
H5	-0.031	1.192	0.894
H6	-0.031	1.192	-0.894
H7	1.689	-0.625	-0.935
H8	1.689	-0.625	0.935

Atom - Atom Distances (Å)

	O1	C2	C3	H4	H5	H6	H7	H8
O1		1.4432	2.3894	0.9725	2.1075	2.1075	2.9734	2.9734
C2	1.4432		1.4890	1.9514	1.1108	1.1108	2.2512	2.2512
C3	2.3894	1.4890		3.2134	2.1369	2.1369	1.0919	1.0919
H4	0.9725	1.9514	3.2134		2.3202	2.3202	3.8143	3.8143
H5	2.1075	1.1108	2.1369	2.3202		1.7882	3.0990	2.5020
H6	2.1075	1.1108	2.1369	2.3202	1.7882		2.5020	3.0990
H7	2.9734	2.2512	1.0919	3.8143	3.0990	2.5020		1.8698
H8	2.9734	2.2512	1.0919	3.8143	2.5020	3.0990	1.8698

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	109.136	O1	C2	H5	110.532
O1	C2	H6	110.532	C2	O1	H4	106.117
C2	C3	H7	120.664	C2	C3	H8	120.664
C3	C2	H5	109.707	C3	C2	H6	109.707
H5	C2	H6	107.206	H7	C3	H8	117.789

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	O	-0.394
2	C	-0.092
3	C	-0.266
4	H	0.278
5	H	0.101
6	H	0.101
7	H	0.136
8	H	0.136

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

	x	y	z	Total
	-0.158	1.310	0.000	1.320
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-16.561	-2.587	0.000
y	-2.587	-19.742	0.000
z	0.000	0.000	-18.591

Traceless
	x	y	z
x	2.605	-2.587	0.000
y	-2.587	-2.166	0.000
z	0.000	0.000	-0.440

Polar
3z²-r²	-0.880
x²-y²	3.181
xy	-2.587
xz	0.000
yz	0.000

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

	x	y	z
x	4.773	-0.521	0.000
y	-0.521	3.566	0.000
z	0.000	0.000	3.727

<r²> (average value of r²) Å²

<r²>	50.698
(<r²>)^1/2	7.120

Conformer 2 (C1)

Jump to S1C1

Energy calculated at PBEPBE/6-31G(2df,p)

	hartrees
Energy at 0K	-154.179134
Energy at 298.15K	-154.183696
HF Energy	-154.179134
Nuclear repulsion energy	74.700470

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 PBEPBE/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3725	3686	12.29
2	A	3223	3189	4.93
3	A	3108	3076	4.40
4	A	2846	2817	65.20
5	A	2782	2754	65.07
6	A	1440	1425	9.36
7	A	1410	1396	3.38
8	A	1369	1355	1.07
9	A	1239	1226	54.78
10	A	1168	1155	1.99
11	A	1095	1084	54.17
12	A	1041	1030	17.83
13	A	930	921	13.93
14	A	833	824	14.67
15	A	442	437	27.27
16	A	389	385	28.38
17	A	270	267	67.99
18	A	143	141	26.46

Unscaled Zero Point Vibrational Energy (zpe) 13725.5 cm^-1
Scaled (by 0.9897) Zero Point Vibrational Energy (zpe) 13584.1 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 PBEPBE/6-31G(2df,p)

A	B	C
1.33121	0.33256	0.28203

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

Geometric Data calculated at PBEPBE/6-31G(2df,p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-1.112	-0.382	-0.059
C2	-0.010	0.520	0.034
C3	1.252	-0.255	-0.016
H4	-1.912	0.137	0.116
H5	-0.062	1.108	0.984
H6	-0.024	1.275	-0.786
H7	2.198	0.246	-0.222
H8	1.249	-1.306	0.276

Atom - Atom Distances (Å)

	O1	C2	C3	H4	H5	H6	H7	H8
O1		1.4274	2.3682	0.9693	2.0999	2.1109	3.3737	2.5576
C2	1.4274		1.4820	1.9422	1.1185	1.1138	2.2402	2.2312
C3	2.3682	1.4820		3.1911	2.1409	2.1359	1.0905	1.0905
H4	0.9693	1.9422	3.1911		2.2622	2.3818	4.1261	3.4784
H5	2.0999	1.1185	2.1409	2.2622		1.7780	2.7035	2.8365
H6	2.1109	1.1138	2.1359	2.3818	1.7780		2.5135	3.0671
H7	3.3737	2.2402	1.0905	4.1261	2.7035	2.5135		1.8859
H8	2.5576	2.2312	1.0905	3.4784	2.8365	3.0671	1.8859

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	108.957	O1	C2	H5	110.552
O1	C2	H6	111.741	C2	O1	H4	106.692
C2	C3	H7	120.354	C2	C3	H8	119.526
C3	C2	H5	110.039	C3	C2	H6	109.929
H5	C2	H6	105.586	H7	C3	H8	119.697

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	O	-0.390
2	C	-0.091
3	C	-0.278
4	H	0.284
5	H	0.107
6	H	0.106
7	H	0.125
8	H	0.138

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

	x	y	z	Total
	-0.350	1.452	0.459	1.562
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-15.991	-1.644	-0.716
y	-1.644	-18.911	-0.355
z	-0.716	-0.355	-19.957

Traceless
	x	y	z
x	3.443	-1.644	-0.716
y	-1.644	-0.937	-0.355
z	-0.716	-0.355	-2.506

Polar
3z²-r²	-5.012
x²-y²	2.920
xy	-1.644
xz	-0.716
yz	-0.355

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

	x	y	z
x	4.923	-0.273	-0.195
y	-0.273	4.112	-0.107
z	-0.195	-0.107	3.103

<r²> (average value of r²) Å²

<r²>	50.412
(<r²>)^1/2	7.100

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

using model chemistry: PBEPBE/6-31G(2df,p)

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: PBEPBE/6-31G(2df,p)

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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