	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 HOCHNH (hydroxymethylimine)

using model chemistry: B3PW91/6-311G*

19 10 17 12 22

States and conformations

State	Conformation	minimum conformation	conformer description	state description
1	1	no	CS H all up	¹A^'
1	2	yes	CS OH down	¹A^'
1	3	no	CS CH up	¹A^'

Conformer 1 (CS H all up)

Jump to S1C2 S1C3

Energy calculated at B3PW91/6-311G*

	hartrees
Energy at 0K	-169.834716
Energy at 298.15K	-169.838721
HF Energy	-169.834716
Nuclear repulsion energy	70.931321

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 B3PW91/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3841	3698	46.88
2	A'	3542	3410	2.42
3	A'	3020	2907	83.57
4	A'	1784	1717	195.27
5	A'	1448	1394	14.39
6	A'	1350	1299	176.18
7	A'	1209	1164	62.61
8	A'	1072	1032	215.57
9	A'	624	601	1.11
10	A"	1046	1007	6.57
11	A"	836	805	73.05
12	A"	403	388	81.07

Unscaled Zero Point Vibrational Energy (zpe) 10087.6 cm^-1
Scaled (by 0.9627) Zero Point Vibrational Energy (zpe) 9711.3 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 B3PW91/6-311G*

A	B	C
2.65828	0.37106	0.32561

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

Geometric Data calculated at B3PW91/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.372
O2	-1.001	-0.534
N3	1.197	-0.012
H4	-0.346	1.416
H5	-1.848	-0.081
H6	1.820	0.791

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3504	1.2572	1.0999	1.9027	1.8676
O2	1.3504		2.2590	2.0579	0.9611	3.1165
N3	1.2572	2.2590		2.1025	3.0457	1.0160
H4	1.0999	2.0579	2.1025		2.1209	2.2545
H5	1.9027	0.9611	3.0457	2.1209		3.7702
H6	1.8676	3.1165	1.0160	2.2545	3.7702

picture of hydroxymethylimine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	109.651	C1	N3	H6	110.032
O2	C1	N3	120.024	O2	C1	H4	113.857
N3	C1	H4	126.119

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-311G* Charges (e)

Number	Element	Mulliken
1	C	0.103
2	O	-0.462
3	N	-0.496
4	H	0.167
5	H	0.401
6	H	0.286

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

	x	y	z	Total
	-2.151	3.346	0.000	3.978
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-13.577	1.279	0.000
y	1.279	-17.845	0.000
z	0.000	0.000	-18.729

Traceless
	x	y	z
x	4.710	1.279	0.000
y	1.279	-1.692	0.000
z	0.000	0.000	-3.018

Polar
3z²-r²	-6.036
x²-y²	4.268
xy	1.279
xz	0.000
yz	0.000

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

	x	y	z
x	4.858	-0.012	0.000
y	-0.012	2.935	0.000
z	0.000	0.000	1.722

<r²> (average value of r²) Å²

<r²>	41.085
(<r²>)^1/2	6.410

Conformer 2 (CS OH down)

Jump to S1C1 S1C3

Energy calculated at B3PW91/6-311G*

	hartrees
Energy at 0K	-169.845754
Energy at 298.15K	-169.849930
HF Energy	-169.845754
Nuclear repulsion energy	71.314385

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 B3PW91/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3733	3593	29.24
2	A'	3544	3412	2.22
3	A'	3113	2997	43.72
4	A'	1754	1688	273.96
5	A'	1415	1363	26.85
6	A'	1388	1336	2.39
7	A'	1215	1170	116.42
8	A'	1083	1042	179.08
9	A'	590	568	55.21
10	A"	1056	1017	0.24
11	A"	838	807	27.58
12	A"	665	640	219.53

Unscaled Zero Point Vibrational Energy (zpe) 10196.8 cm^-1
Scaled (by 0.9627) Zero Point Vibrational Energy (zpe) 9816.4 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 B3PW91/6-311G*

A	B	C
2.38351	0.38569	0.33197

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

Geometric Data calculated at B3PW91/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.416
O2	-1.109	-0.336
N3	1.155	-0.092
H4	-0.270	1.476
H5	-0.819	-1.261
H6	1.874	0.624

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3398	1.2617	1.0934	1.8659	1.8858
O2	1.3398		2.2763	1.9966	0.9688	3.1337
N3	1.2617	2.2763		2.1185	2.2931	1.0157
H4	1.0934	1.9966	2.1185		2.7908	2.3070
H5	1.8659	0.9688	2.2931	2.7908		3.2871
H6	1.8858	3.1337	1.0157	2.3070	3.2871

picture of hydroxymethylimine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	106.748	C1	N3	H6	111.347
O2	C1	N3	122.065	O2	C1	H4	109.875
N3	C1	H4	128.060

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-311G* Charges (e)

Number	Element	Mulliken
1	C	0.133
2	O	-0.483
3	N	-0.551
4	H	0.205
5	H	0.401
6	H	0.296

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

	x	y	z	Total
	0.133	0.988	0.000	0.997
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-19.476	3.469	0.000
y	3.469	-13.857	0.000
z	0.000	0.000	-18.721

Traceless
	x	y	z
x	-3.187	3.469	0.000
y	3.469	5.241	0.000
z	0.000	0.000	-2.054

Polar
3z²-r²	-4.108
x²-y²	-5.619
xy	3.469
xz	0.000
yz	0.000

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

	x	y	z
x	4.351	0.072	0.000
y	0.072	3.336	0.000
z	0.000	0.000	1.708

<r²> (average value of r²) Å²

<r²>	40.417
(<r²>)^1/2	6.357

Conformer 3 (CS CH up)

Jump to S1C1 S1C2

Energy calculated at B3PW91/6-311G*

	hartrees
Energy at 0K	-169.839752
Energy at 298.15K	-169.843862
HF Energy	-169.839752
Nuclear repulsion energy	70.836057

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 B3PW91/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3766	3626	16.52
2	A'	3451	3322	9.45
3	A'	3180	3061	16.53
4	A'	1750	1685	282.82
5	A'	1423	1370	0.49
6	A'	1360	1309	26.50
7	A'	1134	1092	295.01
8	A'	1093	1052	31.38
9	A'	593	571	37.73
10	A"	1080	1040	80.95
11	A"	854	823	59.30
12	A"	547	527	89.32

Unscaled Zero Point Vibrational Energy (zpe) 10115.4 cm^-1
Scaled (by 0.9627) Zero Point Vibrational Energy (zpe) 9738.1 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 B3PW91/6-311G*

A	B	C
2.27203	0.37695	0.32331

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

Geometric Data calculated at B3PW91/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.435
O2	-1.099	-0.353
N3	1.223	0.129
H4	-0.307	1.480
H5	-0.840	-1.284
H6	1.382	-0.881

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3528	1.2606	1.0887	1.9133	1.9089
O2	1.3528		2.3717	1.9968	0.9660	2.5372
N3	1.2606	2.3717		2.0408	2.5004	1.0227
H4	1.0887	1.9968	2.0408		2.8144	2.9030
H5	1.9133	0.9660	2.5004	2.8144		2.2587
H6	1.9089	2.5372	1.0227	2.9030	2.2587

picture of hydroxymethylimine state 1 conformation 3

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	110.085	C1	N3	H6	113.030
O2	C1	N3	130.298	O2	C1	H4	109.267
N3	C1	H4	120.435

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-311G* Charges (e)

Number	Element	Mulliken
1	C	0.119
2	O	-0.484
3	N	-0.517
4	H	0.235
5	H	0.385
6	H	0.262

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

	x	y	z	Total
	-0.949	-2.055	0.000	2.263
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-23.093	-1.956	0.000
y	-1.956	-12.784	0.000
z	0.000	0.000	-18.707

Traceless
	x	y	z
x	-7.347	-1.956	0.000
y	-1.956	8.116	0.000
z	0.000	0.000	-0.769

Polar
3z²-r²	-1.537
x²-y²	-10.308
xy	-1.956
xz	0.000
yz	0.000

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

	x	y	z
x	4.174	-0.138	0.000
y	-0.138	3.494	0.000
z	0.000	0.000	1.730

<r²> (average value of r²) Å²

<r²>	41.075
(<r²>)^1/2	6.409