	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: mPW1PW91/6-31G**

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 mPW1PW91/6-31G**

	hartrees
Energy at 0K	-169.821200
Energy at 298.15K	-169.825201
HF Energy	-169.821200
Nuclear repulsion energy	70.960645

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 mPW1PW91/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3914	3725	68.99
2	A'	3584	3410	3.58
3	A'	3059	2911	68.98
4	A'	1813	1725	199.38
5	A'	1454	1383	16.26
6	A'	1352	1287	176.57
7	A'	1212	1153	45.77
8	A'	1085	1032	211.77
9	A'	625	594	1.36
10	A"	1056	1004	5.78
11	A"	840	799	65.09
12	A"	396	376	72.46

Unscaled Zero Point Vibrational Energy (zpe) 10193.9 cm^-1
Scaled (by 0.9515) Zero Point Vibrational Energy (zpe) 9699.5 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 mPW1PW91/6-31G**

A	B	C
2.64783	0.37192	0.32611

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

Geometric Data calculated at mPW1PW91/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.373
O2	-1.002	-0.529
N3	1.197	-0.020
H4	-0.337	1.418
H5	-1.844	-0.067
H6	1.820	0.782

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3480	1.2596	1.0984	1.8961	1.8657
O2	1.3480		2.2570	2.0572	0.9608	3.1119
N3	1.2596	2.2570		2.1029	3.0416	1.0160
H4	1.0984	2.0572	2.1029		2.1156	2.2494
H5	1.8961	0.9608	3.0416	2.1156		3.7617
H6	1.8657	3.1119	1.0160	2.2494	3.7617

picture of hydroxymethylimine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	109.276	C1	N3	H6	109.681
O2	C1	N3	119.853	O2	C1	H4	114.089
N3	C1	H4	126.058

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G** Charges (e)

Number	Element	Mulliken
1	C	0.289
2	O	-0.466
3	N	-0.514
4	H	0.104
5	H	0.335
6	H	0.253

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

	x	y	z	Total
	-2.100	3.201	0.000	3.828
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-13.517	1.240	0.000
y	1.240	-17.588	0.000
z	0.000	0.000	-18.399

Traceless
	x	y	z
x	4.476	1.240	0.000
y	1.240	-1.630	0.000
z	0.000	0.000	-2.846

Polar
3z²-r²	-5.692
x²-y²	4.070
xy	1.240
xz	0.000
yz	0.000

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

	x	y	z
x	4.780	0.021	0.000
y	0.021	2.844	0.000
z	0.000	0.000	1.491

<r²> (average value of r²) Å²

<r²>	40.896
(<r²>)^1/2	6.395

Conformer 2 (CS OH down)

Jump to S1C1 S1C3

Energy calculated at mPW1PW91/6-31G**

	hartrees
Energy at 0K	-169.831645
Energy at 298.15K	-169.835816
HF Energy	-169.831645
Nuclear repulsion energy	71.317493

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 mPW1PW91/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3805	3620	46.98
2	A'	3587	3414	3.90
3	A'	3147	2995	37.20
4	A'	1782	1696	263.14
5	A'	1426	1356	29.72
6	A'	1396	1328	2.56
7	A'	1211	1152	123.64
8	A'	1096	1043	159.19
9	A'	593	564	53.26
10	A"	1066	1015	0.03
11	A"	841	801	26.46
12	A"	647	616	203.29

Unscaled Zero Point Vibrational Energy (zpe) 10299.1 cm^-1
Scaled (by 0.9515) Zero Point Vibrational Energy (zpe) 9799.6 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 mPW1PW91/6-31G**

A	B	C
2.38033	0.38588	0.33205

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

Geometric Data calculated at mPW1PW91/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.416
O2	-1.110	-0.333
N3	1.155	-0.097
H4	-0.261	1.477
H5	-0.812	-1.254
H6	1.870	0.624

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3389	1.2638	1.0926	1.8568	1.8815
O2	1.3389		2.2771	1.9986	0.9687	3.1298
N3	1.2638	2.2771		2.1176	2.2813	1.0156
H4	1.0926	1.9986	2.1176		2.7858	2.2959
H5	1.8568	0.9687	2.2813	2.7858		3.2736
H6	1.8815	3.1298	1.0156	2.2959	3.2736

picture of hydroxymethylimine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	106.038	C1	N3	H6	110.797
O2	C1	N3	122.040	O2	C1	H4	110.149
N3	C1	H4	127.811

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G** Charges (e)

Number	Element	Mulliken
1	C	0.313
2	O	-0.481
3	N	-0.563
4	H	0.133
5	H	0.339
6	H	0.258

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

	x	y	z	Total
	0.057	0.967	0.000	0.968
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-19.101	3.307	0.000
y	3.307	-13.821	0.000
z	0.000	0.000	-18.399

Traceless
	x	y	z
x	-2.991	3.307	0.000
y	3.307	4.929	0.000
z	0.000	0.000	-1.938

Polar
3z²-r²	-3.875
x²-y²	-5.280
xy	3.307
xz	0.000
yz	0.000

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

	x	y	z
x	4.270	0.096	0.000
y	0.096	3.226	0.000
z	0.000	0.000	1.483

<r²> (average value of r²) Å²

<r²>	40.235
(<r²>)^1/2	6.343

Conformer 3 (CS CH up)

Jump to S1C1 S1C2

Energy calculated at mPW1PW91/6-31G**

	hartrees
Energy at 0K	-169.826052
Energy at 298.15K	-169.830157
HF Energy	-169.826052
Nuclear repulsion energy	70.885801

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 mPW1PW91/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3842	3656	27.32
2	A'	3499	3329	5.64
3	A'	3210	3055	14.42
4	A'	1781	1694	268.02
5	A'	1424	1355	0.95
6	A'	1371	1304	25.67
7	A'	1139	1084	260.27
8	A'	1106	1053	50.22
9	A'	597	568	36.54
10	A"	1089	1036	65.95
11	A"	857	816	63.62
12	A"	534	508	85.40

Unscaled Zero Point Vibrational Energy (zpe) 10224.4 cm^-1
Scaled (by 0.9515) Zero Point Vibrational Energy (zpe) 9728.5 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 mPW1PW91/6-31G**

A	B	C
2.26902	0.37792	0.32396

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

Geometric Data calculated at mPW1PW91/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.435
O2	-1.100	-0.348
N3	1.223	0.122
H4	-0.298	1.482
H5	-0.832	-1.276
H6	1.367	-0.889

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3506	1.2626	1.0884	1.9028	1.9034
O2	1.3506		2.3703	1.9984	0.9654	2.5253
N3	1.2626	2.3703		2.0403	2.4858	1.0218
H4	1.0884	1.9984	2.0403		2.8092	2.8975
H5	1.9028	0.9654	2.4858	2.8092		2.2326
H6	1.9034	2.5253	1.0218	2.8975	2.2326

picture of hydroxymethylimine state 1 conformation 3

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	109.363	C1	N3	H6	112.435
O2	C1	N3	130.176	O2	C1	H4	109.579
N3	C1	H4	120.245

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G** Charges (e)

Number	Element	Mulliken
1	C	0.289
2	O	-0.479
3	N	-0.522
4	H	0.158
5	H	0.323
6	H	0.231

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

	x	y	z	Total
	-1.008	-1.946	0.000	2.192
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.558	-1.850	0.000
y	-1.850	-12.770	0.000
z	0.000	0.000	-18.401

Traceless
	x	y	z
x	-6.973	-1.850	0.000
y	-1.850	7.710	0.000
z	0.000	0.000	-0.737

Polar
3z²-r²	-1.474
x²-y²	-9.788
xy	-1.850
xz	0.000
yz	0.000

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

	x	y	z
x	4.040	-0.187	0.000
y	-0.187	3.426	0.000
z	0.000	0.000	1.504

<r²> (average value of r²) Å²

<r²>	40.815
(<r²>)^1/2	6.389