	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: mPW1PW91/6-31+G**

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 mPW1PW91/6-31+G**

	hartrees
Energy at 0K	-169.832499
Energy at 298.15K	-169.836506
HF Energy	-169.832499
Nuclear repulsion energy	70.923419

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 mPW1PW91/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3911	3723	88.06
2	A'	3594	3421	12.52
3	A'	3075	2926	61.18
4	A'	1793	1706	244.02
5	A'	1440	1371	10.76
6	A'	1339	1275	178.51
7	A'	1196	1138	38.31
8	A'	1075	1023	220.22
9	A'	621	591	1.78
10	A"	1047	996	2.77
11	A"	835	795	82.11
12	A"	410	390	79.00

Unscaled Zero Point Vibrational Energy (zpe) 10167.5 cm^-1
Scaled (by 0.9518) Zero Point Vibrational Energy (zpe) 9677.4 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 mPW1PW91/6-31+G**

A	B	C
2.65146	0.37130	0.32569

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

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

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.374
O2	-1.003	-0.528
N3	1.197	-0.020
H4	-0.334	1.419
H5	-1.852	-0.076
H6	1.827	0.776

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3484	1.2603	1.0974	1.9054	1.8711
O2	1.3484		2.2576	2.0587	0.9614	3.1159
N3	1.2603	2.2576		2.1012	3.0491	1.0154
H4	1.0974	2.0587	2.1012		2.1308	2.2547
H5	1.9054	0.9614	3.0491	2.1308		3.7763
H6	1.8711	3.1159	1.0154	2.2547	3.7763

picture of hydroxymethylimine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	110.033	C1	N3	H6	110.150
O2	C1	N3	119.825	O2	C1	H4	114.262
N3	C1	H4	125.913

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.093
2	O	-0.388
3	N	-0.461
4	H	0.134
5	H	0.353
6	H	0.269

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

	x	y	z	Total
	-2.142	3.488	0.000	4.093
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-14.051	1.350	0.000
y	1.350	-18.250	0.000
z	0.000	0.000	-19.201

Traceless
	x	y	z
x	4.675	1.350	0.000
y	1.350	-1.624	0.000
z	0.000	0.000	-3.051

Polar
3z²-r²	-6.101
x²-y²	4.200
xy	1.350
xz	0.000
yz	0.000

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

	x	y	z
x	5.326	-0.114	0.000
y	-0.114	3.437	0.000
z	0.000	0.000	2.404

<r²> (average value of r²) Å²

<r²>	41.367
(<r²>)^1/2	6.432

Conformer 2 (CS OH down)

Jump to S1C1 S1C3

Energy calculated at mPW1PW91/6-31+G**

	hartrees
Energy at 0K	-169.842410
Energy at 298.15K	-169.846568
HF Energy	-169.842410
Nuclear repulsion energy	71.262801

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 mPW1PW91/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3804	3621	58.39
2	A'	3598	3425	11.79
3	A'	3160	3008	28.62
4	A'	1763	1678	314.36
5	A'	1412	1344	17.30
6	A'	1379	1312	4.18
7	A'	1202	1144	127.90
8	A'	1083	1031	164.37
9	A'	591	563	55.04
10	A"	1059	1008	0.74
11	A"	835	795	38.79
12	A"	634	603	206.98

Unscaled Zero Point Vibrational Energy (zpe) 10259.6 cm^-1
Scaled (by 0.9518) Zero Point Vibrational Energy (zpe) 9765.0 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 mPW1PW91/6-31+G**

A	B	C
2.37892	0.38508	0.33143

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

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

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.417
O2	-1.110	-0.332
N3	1.156	-0.097
H4	-0.256	1.478
H5	-0.827	-1.259
H6	1.877	0.617

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3394	1.2647	1.0917	1.8684	1.8876
O2	1.3394		2.2782	2.0016	0.9689	3.1345
N3	1.2647	2.2782		2.1151	2.2978	1.0151
H4	1.0917	2.0016	2.1151		2.7955	2.3001
H5	1.8684	0.9689	2.2978	2.7955		3.2908
H6	1.8876	3.1345	1.0151	2.3001	3.2908

picture of hydroxymethylimine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	106.983	C1	N3	H6	111.307
O2	C1	N3	122.033	O2	C1	H4	110.432
N3	C1	H4	127.535

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.113
2	O	-0.403
3	N	-0.505
4	H	0.153
5	H	0.367
6	H	0.275

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

	x	y	z	Total
	0.095	1.154	0.000	1.158
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-19.937	3.625	0.000
y	3.625	-14.244	0.000
z	0.000	0.000	-19.194

Traceless
	x	y	z
x	-3.218	3.625	0.000
y	3.625	5.322	0.000
z	0.000	0.000	-2.104

Polar
3z²-r²	-4.207
x²-y²	-5.693
xy	3.625
xz	0.000
yz	0.000

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

	x	y	z
x	4.916	-0.093	0.000
y	-0.093	3.672	0.000
z	0.000	0.000	2.394

<r²> (average value of r²) Å²

<r²>	40.738
(<r²>)^1/2	6.383

Conformer 3 (CS CH up)

Jump to S1C1 S1C2

Energy calculated at mPW1PW91/6-31+G**

	hartrees
Energy at 0K	-169.835818
Energy at 298.15K	-169.839905
HF Energy	-169.835818
Nuclear repulsion energy	70.821587

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 mPW1PW91/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3844	3658	39.92
2	A'	3511	3342	7.54
3	A'	3223	3068	9.03
4	A'	1762	1677	322.17
5	A'	1416	1348	0.68
6	A'	1340	1276	35.73
7	A'	1128	1074	275.31
8	A'	1090	1037	37.69
9	A'	591	562	39.10
10	A"	1084	1032	73.47
11	A"	853	812	61.98
12	A"	520	495	84.81

Unscaled Zero Point Vibrational Energy (zpe) 10180.8 cm^-1
Scaled (by 0.9518) Zero Point Vibrational Energy (zpe) 9690.1 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 mPW1PW91/6-31+G**

A	B	C
2.25174	0.37788	0.32358

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

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

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.439
O2	-1.099	-0.350
N3	1.223	0.122
H4	-0.299	1.484
H5	-0.841	-1.280
H6	1.372	-0.888

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3528	1.2634	1.0873	1.9140	1.9091
O2	1.3528		2.3694	2.0013	0.9656	2.5293
N3	1.2634	2.3694		2.0426	2.4952	1.0210
H4	1.0873	2.0013	2.0426		2.8175	2.9021
H5	1.9140	0.9656	2.4952	2.8175		2.2479
H6	1.9091	2.5293	1.0210	2.9021	2.2479

picture of hydroxymethylimine state 1 conformation 3

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	110.175	C1	N3	H6	112.956
O2	C1	N3	129.789	O2	C1	H4	109.724
N3	C1	H4	120.486

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.096
2	O	-0.412
3	N	-0.427
4	H	0.167
5	H	0.340
6	H	0.236

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

	x	y	z	Total
	-1.027	-1.995	0.000	2.244
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-23.709	-2.159	0.000
y	-2.159	-13.006	0.000
z	0.000	0.000	-19.121

Traceless
	x	y	z
x	-7.646	-2.159	0.000
y	-2.159	8.409	0.000
z	0.000	0.000	-0.763

Polar
3z²-r²	-1.526
x²-y²	-10.703
xy	-2.159
xz	0.000
yz	0.000

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

	x	y	z
x	4.886	-0.039	0.000
y	-0.039	3.696	0.000
z	0.000	0.000	2.373

<r²> (average value of r²) Å²

<r²>	41.308
(<r²>)^1/2	6.427