	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/aug-cc-pVDZ

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/aug-cc-pVDZ

	hartrees
Energy at 0K	-169.851425
Energy at 298.15K	-169.855447
HF Energy	-169.851425
Nuclear repulsion energy	70.829559

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/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3888	3726	84.64
2	A'	3565	3417	12.49
3	A'	3072	2944	50.33
4	A'	1776	1702	227.31
5	A'	1415	1356	18.72
6	A'	1336	1281	168.21
7	A'	1196	1146	38.68
8	A'	1073	1028	201.11
9	A'	615	589	1.25
10	A"	1036	992	1.82
11	A"	834	799	67.85
12	A"	421	404	64.17

Unscaled Zero Point Vibrational Energy (zpe) 10112.7 cm^-1
Scaled (by 0.9583) Zero Point Vibrational Energy (zpe) 9691.0 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/aug-cc-pVDZ

A	B	C
2.63136	0.37083	0.32502

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

Geometric Data calculated at mPW1PW91/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.375
O2	-1.004	-0.529
N3	1.198	-0.022
H4	-0.333	1.425
H5	-1.849	-0.070
H6	1.827	0.779

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3508	1.2619	1.1012	1.9017	1.8712
O2	1.3508		2.2597	2.0656	0.9613	3.1184
N3	1.2619	2.2597		2.1058	3.0473	1.0179
H4	1.1012	2.0656	2.1058		2.1293	2.2544
H5	1.9017	0.9613	3.0473	2.1293		3.7728
H6	1.8712	3.1184	1.0179	2.2544	3.7728

picture of hydroxymethylimine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	109.527	C1	N3	H6	109.866
O2	C1	N3	119.700	O2	C1	H4	114.406
N3	C1	H4	125.893

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.893
2	O	-0.454
3	N	-0.385
4	H	-0.262
5	H	0.176
6	H	0.032

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

	x	y	z	Total
	-2.100	3.133	0.000	3.772
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-14.335	1.199	0.000
y	1.199	-18.139	0.000
z	0.000	0.000	-19.097

Traceless
	x	y	z
x	4.283	1.199	0.000
y	1.199	-1.423	0.000
z	0.000	0.000	-2.860

Polar
3z²-r²	-5.720
x²-y²	3.804
xy	1.199
xz	0.000
yz	0.000

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

	x	y	z
x	5.592	-0.027	0.000
y	-0.027	3.848	0.000
z	0.000	0.000	2.913

<r²> (average value of r²) Å²

<r²>	41.439
(<r²>)^1/2	6.437

Conformer 2 (CS OH down)

Jump to S1C1 S1C3

Energy calculated at mPW1PW91/aug-cc-pVDZ

	hartrees
Energy at 0K	-169.859904
Energy at 298.15K	-169.864068
HF Energy	-169.859904
Nuclear repulsion energy	71.176609

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/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3780	3622	53.93
2	A'	3568	3419	10.73
3	A'	3146	3014	25.59
4	A'	1749	1676	297.52
5	A'	1395	1337	22.37
6	A'	1377	1319	0.26
7	A'	1201	1151	107.03
8	A'	1085	1040	167.41
9	A'	588	564	48.51
10	A"	1052	1008	0.87
11	A"	836	801	33.63
12	A"	632	605	166.45

Unscaled Zero Point Vibrational Energy (zpe) 10203.6 cm^-1
Scaled (by 0.9583) Zero Point Vibrational Energy (zpe) 9778.1 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/aug-cc-pVDZ

A	B	C
2.36742	0.38446	0.33075

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

Geometric Data calculated at mPW1PW91/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.417
O2	-1.112	-0.334
N3	1.157	-0.097
H4	-0.254	1.484
H5	-0.822	-1.258
H6	1.873	0.625

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3417	1.2658	1.0961	1.8662	1.8848
O2	1.3417		2.2807	2.0100	0.9686	3.1353
N3	1.2658	2.2807		2.1184	2.2941	1.0174
H4	1.0961	2.0100	2.1184		2.8001	2.2936
H5	1.8662	0.9686	2.2941	2.8001		3.2880
H6	1.8848	3.1353	1.0174	2.2936	3.2880

picture of hydroxymethylimine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	106.638	C1	N3	H6	110.803
O2	C1	N3	121.980	O2	C1	H4	110.670
N3	C1	H4	127.350

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.758
2	O	-0.375
3	N	-0.344
4	H	-0.181
5	H	0.117
6	H	0.024

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

	x	y	z	Total
	-0.060	1.032	0.000	1.034
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-19.812	3.272	0.000
y	3.272	-14.401	0.000
z	0.000	0.000	-19.097

Traceless
	x	y	z
x	-3.063	3.272	0.000
y	3.272	5.053	0.000
z	0.000	0.000	-1.991

Polar
3z²-r²	-3.982
x²-y²	-5.411
xy	3.272
xz	0.000
yz	0.000

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

	x	y	z
x	5.180	0.031	0.000
y	0.031	4.101	0.000
z	0.000	0.000	2.912

<r²> (average value of r²) Å²

<r²>	40.778
(<r²>)^1/2	6.386

Conformer 3 (CS CH up)

Jump to S1C1 S1C2

Energy calculated at mPW1PW91/aug-cc-pVDZ

	hartrees
Energy at 0K	-169.854134
Energy at 298.15K	-169.858237
HF Energy	-169.854134
Nuclear repulsion energy	70.786756

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/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3819	3660	39.84
2	A'	3483	3338	9.31
3	A'	3198	3065	9.64
4	A'	1751	1678	294.66
5	A'	1399	1341	1.62
6	A'	1352	1295	30.28
7	A'	1133	1086	274.86
8	A'	1092	1047	23.62
9	A'	587	562	31.90
10	A"	1077	1032	63.80
11	A"	856	820	50.96
12	A"	530	508	69.70

Unscaled Zero Point Vibrational Energy (zpe) 10138.5 cm^-1
Scaled (by 0.9583) Zero Point Vibrational Energy (zpe) 9715.7 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 mPW1PW91/aug-cc-pVDZ

A	B	C
2.23991	0.37822	0.32358

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

Geometric Data calculated at mPW1PW91/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.440
O2	-1.100	-0.349
N3	1.223	0.119
H4	-0.298	1.491
H5	-0.831	-1.277
H6	1.364	-0.894

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3534	1.2644	1.0924	1.9066	1.9082
O2	1.3534		2.3695	2.0069	0.9656	2.5236
N3	1.2644	2.3695		2.0481	2.4831	1.0235
H4	1.0924	2.0069	2.0481		2.8180	2.9073
H5	1.9066	0.9656	2.4831	2.8180		2.2279
H6	1.9082	2.5236	1.0235	2.9073	2.2279

picture of hydroxymethylimine state 1 conformation 3

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	109.475	C1	N3	H6	112.612
O2	C1	N3	129.663	O2	C1	H4	109.822
N3	C1	H4	120.515

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.734
2	O	-0.345
3	N	-0.243
4	H	-0.211
5	H	0.118
6	H	-0.053

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

	x	y	z	Total
	-1.051	-1.737	0.000	2.030
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-23.200	-1.971	0.000
y	-1.971	-13.217	0.000
z	0.000	0.000	-19.065

Traceless
	x	y	z
x	-7.059	-1.971	0.000
y	-1.971	7.915	0.000
z	0.000	0.000	-0.856

Polar
3z²-r²	-1.713
x²-y²	-9.982
xy	-1.971
xz	0.000
yz	0.000

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

	x	y	z
x	5.071	-0.021	0.000
y	-0.021	4.159	0.000
z	0.000	0.000	2.910

<r²> (average value of r²) Å²

<r²>	41.224
(<r²>)^1/2	6.421