	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: mPW1PW91/3-21G*

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 mPW1PW91/3-21G*

	hartrees
Energy at 0K	-168.858879
Energy at 298.15K	-168.862810
HF Energy	-168.858879
Nuclear repulsion energy	70.068118

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 mPW1PW91/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3608	3426	27.78
2	A'	3448	3274	2.98
3	A'	3031	2879	74.39
4	A'	1793	1703	129.57
5	A'	1444	1372	7.84
6	A'	1295	1229	142.75
7	A'	1186	1127	41.02
8	A'	1009	958	304.78
9	A'	623	591	2.24
10	A"	1086	1031	3.11
11	A"	837	795	82.04
12	A"	344	327	85.92

Unscaled Zero Point Vibrational Energy (zpe) 9852.7 cm^-1
Scaled (by 0.9496) Zero Point Vibrational Energy (zpe) 9356.1 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 mPW1PW91/3-21G*

A	B	C
2.58693	0.36300	0.31833

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

Geometric Data calculated at mPW1PW91/3-21G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.388
O2	-1.005	-0.555
N3	1.201	0.004
H4	-0.363	1.423
H5	-1.886	-0.112
H6	1.882	0.773

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3788	1.2611	1.0965	1.9516	1.9207
O2	1.3788		2.2763	2.0802	0.9864	3.1779
N3	1.2611	2.2763		2.1117	3.0898	1.0266
H4	1.0965	2.0802	2.1117		2.1629	2.3369
H5	1.9516	0.9864	3.0898	2.1629		3.8707
H6	1.9207	3.1779	1.0266	2.3369	3.8707

picture of hydroxymethylimine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	110.098	C1	N3	H6	113.795
O2	C1	N3	119.071	O2	C1	H4	113.877
N3	C1	H4	127.052

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/3-21G* Charges (e)

Number	Element	Mulliken
1	C	0.297
2	O	-0.551
3	N	-0.582
4	H	0.184
5	H	0.373
6	H	0.279

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

	x	y	z	Total
	-1.899	3.517	0.000	3.996
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-12.823	1.409	0.000
y	1.409	-17.918	0.000
z	0.000	0.000	-18.332

Traceless
	x	y	z
x	5.302	1.409	0.000
y	1.409	-2.340	0.000
z	0.000	0.000	-2.961

Polar
3z²-r²	-5.923
x²-y²	5.095
xy	1.409
xz	0.000
yz	0.000

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

	x	y	z
x	4.657	0.081	0.000
y	0.081	2.432	0.000
z	0.000	0.000	0.944

<r²> (average value of r²) Å²

<r²>	41.639
(<r²>)^1/2	6.453

Conformer 2 (CS OH down)

Jump to S1C1 S1C3

Energy calculated at mPW1PW91/3-21G*

	hartrees
Energy at 0K	-168.872668
Energy at 298.15K	-168.876828
HF Energy	-168.872668
Nuclear repulsion energy	70.427431

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 mPW1PW91/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3531	3353	18.89
2	A'	3458	3283	2.66
3	A'	3149	2991	37.87
4	A'	1743	1655	167.16
5	A'	1413	1341	1.64
6	A'	1399	1329	51.93
7	A'	1167	1108	87.86
8	A'	1032	980	213.12
9	A'	578	549	55.73
10	A"	1092	1037	1.43
11	A"	835	793	48.49
12	A"	669	635	240.73

Unscaled Zero Point Vibrational Energy (zpe) 10033.0 cm^-1
Scaled (by 0.9496) Zero Point Vibrational Energy (zpe) 9527.4 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 mPW1PW91/3-21G*

A	B	C
2.32488	0.37653	0.32405

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

Geometric Data calculated at mPW1PW91/3-21G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.431
O2	-1.118	-0.359
N3	1.162	-0.071
H4	-0.303	1.476
H5	-0.811	-1.305
H6	1.928	0.611

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3690	1.2653	1.0884	1.9157	1.9364
O2	1.3690		2.2982	2.0080	0.9944	3.1970
N3	1.2653	2.2982		2.1301	2.3273	1.0255
H4	1.0884	2.0080	2.1301		2.8269	2.3927
H5	1.9157	0.9944	2.3273	2.8269		3.3428
H6	1.9364	3.1970	1.0255	2.3927	3.3428

picture of hydroxymethylimine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	107.243	C1	N3	H6	115.007
O2	C1	N3	121.435	O2	C1	H4	109.066
N3	C1	H4	129.498

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/3-21G* Charges (e)

Number	Element	Mulliken
1	C	0.296
2	O	-0.563
3	N	-0.626
4	H	0.232
5	H	0.377
6	H	0.285

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

	x	y	z	Total
	0.516	0.987	0.000	1.113
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-19.109	3.399	0.000
y	3.399	-13.601	0.000
z	0.000	0.000	-18.328

Traceless
	x	y	z
x	-3.145	3.399	0.000
y	3.399	5.118	0.000
z	0.000	0.000	-1.973

Polar
3z²-r²	-3.946
x²-y²	-5.509
xy	3.399
xz	0.000
yz	0.000

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

	x	y	z
x	3.959	0.181	0.000
y	0.181	2.923	0.000
z	0.000	0.000	0.943

<r²> (average value of r²) Å²

<r²>	40.979
(<r²>)^1/2	6.401

Conformer 3 (CS CH up)

Jump to S1C1 S1C2

Energy calculated at mPW1PW91/3-21G*

	hartrees
Energy at 0K	-168.868137
Energy at 298.15K	-168.872217
HF Energy	-168.868137
Nuclear repulsion energy	69.826827

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 mPW1PW91/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3548	3369	6.06
2	A'	3371	3201	8.01
3	A'	3231	3068	11.78
4	A'	1732	1645	159.87
5	A'	1438	1365	0.40
6	A'	1345	1277	16.03
7	A'	1117	1061	270.71
8	A'	1043	990	110.86
9	A'	579	550	35.81
10	A"	1107	1052	90.37
11	A"	860	817	58.39
12	A"	528	501	121.13

Unscaled Zero Point Vibrational Energy (zpe) 9948.7 cm^-1
Scaled (by 0.9496) Zero Point Vibrational Energy (zpe) 9447.2 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 mPW1PW91/3-21G*

A	B	C
2.24613	0.36376	0.31306

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

Geometric Data calculated at mPW1PW91/3-21G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.440
O2	-1.114	-0.379
N3	1.234	0.158
H4	-0.333	1.470
H5	-0.852	-1.336
H6	1.465	-0.848

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3833	1.2653	1.0827	1.9692	1.9509
O2	1.3833		2.4089	2.0083	0.9915	2.6218
N3	1.2653	2.4089		2.0431	2.5651	1.0328
H4	1.0827	2.0083	2.0431		2.8534	2.9338
H5	1.9692	0.9915	2.5651	2.8534		2.3674
H6	1.9509	2.6218	1.0328	2.9338	2.3674

picture of hydroxymethylimine state 1 conformation 3

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	110.949	C1	N3	H6	115.814
O2	C1	N3	130.815	O2	C1	H4	108.433
N3	C1	H4	120.752

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/3-21G* Charges (e)

Number	Element	Mulliken
1	C	0.256
2	O	-0.554
3	N	-0.588
4	H	0.264
5	H	0.361
6	H	0.261

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

	x	y	z	Total
	-0.631	-2.253	0.000	2.339
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.785	-2.291	0.000
y	-2.291	-12.672	0.000
z	0.000	0.000	-18.364

Traceless
	x	y	z
x	-7.267	-2.291	0.000
y	-2.291	7.903	0.000
z	0.000	0.000	-0.636

Polar
3z²-r²	-1.272
x²-y²	-10.113
xy	-2.291
xz	0.000
yz	0.000

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

	x	y	z
x	3.694	-0.177	0.000
y	-0.177	3.147	0.000
z	0.000	0.000	1.010

<r²> (average value of r²) Å²

<r²>	41.930
(<r²>)^1/2	6.475