	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: mPW1PW91/6-311G*

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 mPW1PW91/6-311G*

	hartrees
Energy at 0K	-169.853929
Energy at 298.15K	-169.857943
HF Energy	-169.853929
Nuclear repulsion energy	71.078141

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 mPW1PW91/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3879	3702	50.17
2	A'	3571	3408	2.60
3	A'	3044	2906	81.31
4	A'	1801	1719	201.93
5	A'	1459	1393	15.33
6	A'	1360	1298	181.11
7	A'	1217	1162	61.02
8	A'	1082	1033	215.07
9	A'	628	600	1.08
10	A"	1056	1008	6.99
11	A"	843	805	72.32
12	A"	403	385	82.89

Unscaled Zero Point Vibrational Energy (zpe) 10172.0 cm^-1
Scaled (by 0.9544) Zero Point Vibrational Energy (zpe) 9708.1 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 mPW1PW91/6-311G*

A	B	C
2.67222	0.37245	0.32689

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

Geometric Data calculated at mPW1PW91/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.371
O2	-0.999	-0.532
N3	1.195	-0.013
H4	-0.343	1.414
H5	-1.844	-0.081
H6	1.817	0.788

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3470	1.2550	1.0981	1.8989	1.8639
O2	1.3470		2.2548	2.0540	0.9585	3.1102
N3	1.2550	2.2548		2.0979	3.0401	1.0140
H4	1.0981	2.0540	2.0979		2.1183	2.2487
H5	1.8989	0.9585	3.0401	2.1183		3.7628
H6	1.8639	3.1102	1.0140	2.2487	3.7628

picture of hydroxymethylimine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	109.752	C1	N3	H6	110.019
O2	C1	N3	120.084	O2	C1	H4	113.899
N3	C1	H4	126.018

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-311G* Charges (e)

Number	Element	Mulliken
1	C	0.110
2	O	-0.468
3	N	-0.502
4	H	0.168
5	H	0.404
6	H	0.288

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

	x	y	z	Total
	-2.158	3.364	0.000	3.996
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-13.578	1.273	0.000
y	1.273	-17.831	0.000
z	0.000	0.000	-18.715

Traceless
	x	y	z
x	4.695	1.273	0.000
y	1.273	-1.684	0.000
z	0.000	0.000	-3.011

Polar
3z²-r²	-6.022
x²-y²	4.253
xy	1.273
xz	0.000
yz	0.000

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

	x	y	z
x	4.816	-0.016	0.000
y	-0.016	2.905	0.000
z	0.000	0.000	1.717

<r²> (average value of r²) Å²

<r²>	40.959
(<r²>)^1/2	6.400

Conformer 2 (CS OH down)

Jump to S1C1 S1C3

Energy calculated at mPW1PW91/6-311G*

	hartrees
Energy at 0K	-169.865085
Energy at 298.15K	-169.869272
HF Energy	-169.865085
Nuclear repulsion energy	71.462957

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 mPW1PW91/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3770	3598	32.15
2	A'	3573	3410	2.52
3	A'	3136	2993	42.73
4	A'	1771	1690	282.30
5	A'	1426	1361	27.28
6	A'	1397	1333	1.84
7	A'	1224	1169	121.95
8	A'	1093	1043	176.85
9	A'	595	567	56.20
10	A"	1066	1018	0.12
11	A"	845	806	27.64
12	A"	667	637	221.90

Unscaled Zero Point Vibrational Energy (zpe) 10281.1 cm^-1
Scaled (by 0.9544) Zero Point Vibrational Energy (zpe) 9812.3 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 mPW1PW91/6-311G*

A	B	C
2.39263	0.38732	0.33336

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

Geometric Data calculated at mPW1PW91/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.415
O2	-1.106	-0.335
N3	1.152	-0.093
H4	-0.267	1.474
H5	-0.819	-1.257
H6	1.871	0.622

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3366	1.2594	1.0917	1.8619	1.8823
O2	1.3366		2.2715	1.9939	0.9662	3.1271
N3	1.2594	2.2715		2.1141	2.2888	1.0136
H4	1.0917	1.9939	2.1141		2.7860	2.3014
H5	1.8619	0.9662	2.2888	2.7860		3.2806
H6	1.8823	3.1271	1.0136	2.3014	3.2806

picture of hydroxymethylimine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	106.800	C1	N3	H6	111.346
O2	C1	N3	122.059	O2	C1	H4	109.981
N3	C1	H4	127.961

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-311G* Charges (e)

Number	Element	Mulliken
1	C	0.141
2	O	-0.490
3	N	-0.559
4	H	0.206
5	H	0.404
6	H	0.298

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

	x	y	z	Total
	0.134	1.001	0.000	1.010
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-19.472	3.471	0.000
y	3.471	-13.849	0.000
z	0.000	0.000	-18.708

Traceless
	x	y	z
x	-3.193	3.471	0.000
y	3.471	5.241	0.000
z	0.000	0.000	-2.048

Polar
3z²-r²	-4.096
x²-y²	-5.623
xy	3.471
xz	0.000
yz	0.000

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

	x	y	z
x	4.315	0.062	0.000
y	0.062	3.305	0.000
z	0.000	0.000	1.702

<r²> (average value of r²) Å²

<r²>	40.289
(<r²>)^1/2	6.347

Conformer 3 (CS CH up)

Jump to S1C1 S1C2

Energy calculated at mPW1PW91/6-311G*

	hartrees
Energy at 0K	-169.858981
Energy at 298.15K	-169.863102
HF Energy	-169.858981
Nuclear repulsion energy	70.998324

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 mPW1PW91/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3804	3630	18.52
2	A'	3479	3320	9.05
3	A'	3201	3055	16.57
4	A'	1768	1687	291.44
5	A'	1430	1365	0.61
6	A'	1370	1308	26.67
7	A'	1145	1093	299.01
8	A'	1103	1053	28.60
9	A'	598	571	38.64
10	A"	1089	1039	79.71
11	A"	862	823	62.28
12	A"	548	523	90.29

Unscaled Zero Point Vibrational Energy (zpe) 10197.9 cm^-1
Scaled (by 0.9544) Zero Point Vibrational Energy (zpe) 9732.9 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 mPW1PW91/6-311G*

A	B	C
2.27723	0.37900	0.32492

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

Geometric Data calculated at mPW1PW91/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.435
O2	-1.097	-0.351
N3	1.220	0.126
H4	-0.304	1.478
H5	-0.840	-1.280
H6	1.377	-0.882

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3491	1.2584	1.0871	1.9089	1.9050
O2	1.3491		2.3654	1.9937	0.9634	2.5295
N3	1.2584	2.3654		2.0374	2.4938	1.0206
H4	1.0871	1.9937	2.0374		2.8094	2.8977
H5	1.9089	0.9634	2.4938	2.8094		2.2515
H6	1.9050	2.5295	1.0206	2.8977	2.2515

picture of hydroxymethylimine state 1 conformation 3

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	110.153	C1	N3	H6	113.001
O2	C1	N3	130.193	O2	C1	H4	109.374
N3	C1	H4	120.433

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-311G* Charges (e)

Number	Element	Mulliken
1	C	0.128
2	O	-0.491
3	N	-0.526
4	H	0.236
5	H	0.388
6	H	0.264

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

	x	y	z	Total
	-0.960	-2.050	0.000	2.264
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-23.108	-1.949	0.000
y	-1.949	-12.763	0.000
z	0.000	0.000	-18.692

Traceless
	x	y	z
x	-7.380	-1.949	0.000
y	-1.949	8.137	0.000
z	0.000	0.000	-0.757

Polar
3z²-r²	-1.514
x²-y²	-10.345
xy	-1.949
xz	0.000
yz	0.000

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

	x	y	z
x	4.138	-0.147	0.000
y	-0.147	3.463	0.000
z	0.000	0.000	1.724

<r²> (average value of r²) Å²

<r²>	40.926
(<r²>)^1/2	6.397