	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: HSEh1PBE/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 HSEh1PBE/6-31G**

	hartrees
Energy at 0K	-169.690976
Energy at 298.15K	-169.694974
HF Energy	-169.690976
Nuclear repulsion energy	70.941726

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 HSEh1PBE/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3903	3725	67.56
2	A'	3577	3413	3.59
3	A'	3049	2910	69.99
4	A'	1813	1730	200.10
5	A'	1450	1384	16.39
6	A'	1351	1289	177.02
7	A'	1210	1155	44.46
8	A'	1083	1034	212.59
9	A'	624	596	1.38
10	A"	1053	1005	5.78
11	A"	838	800	64.94
12	A"	395	377	71.87

Unscaled Zero Point Vibrational Energy (zpe) 10173.2 cm^-1
Scaled (by 0.9543) Zero Point Vibrational Energy (zpe) 9708.3 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 HSEh1PBE/6-31G**

A	B	C
2.64396	0.37188	0.32603

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

Geometric Data calculated at HSEh1PBE/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	-0.338	1.420
H5	-1.845	-0.065
H6	1.821	0.782

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3480	1.2599	1.1000	1.8958	1.8663
O2	1.3480		2.2571	2.0583	0.9616	3.1126
N3	1.2599	2.2571		2.1048	3.0419	1.0168
H4	1.1000	2.0583	2.1048		2.1150	2.2510
H5	1.8958	0.9616	3.0419	2.1150		3.7621
H6	1.8663	3.1126	1.0168	2.2510	3.7621

picture of hydroxymethylimine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	109.196	C1	N3	H6	109.659
O2	C1	N3	119.838	O2	C1	H4	114.072
N3	C1	H4	126.090

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31G** Charges (e)

Number	Element	Mulliken
1	C	0.284
2	O	-0.461
3	N	-0.507
4	H	0.100
5	H	0.334
6	H	0.251

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

	x	y	z	Total
	-2.097	3.179	0.000	3.808
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-13.543	1.242	0.000
y	1.242	-17.635	0.000
z	0.000	0.000	-18.431

Traceless
	x	y	z
x	4.490	1.242	0.000
y	1.242	-1.648	0.000
z	0.000	0.000	-2.842

Polar
3z²-r²	-5.683
x²-y²	4.092
xy	1.242
xz	0.000
yz	0.000

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

	x	y	z
x	4.802	0.022	0.000
y	0.022	2.861	0.000
z	0.000	0.000	1.491

<r²> (average value of r²) Å²

<r²>	40.928
(<r²>)^1/2	6.398

Conformer 2 (CS OH down)

Jump to S1C1 S1C3

Energy calculated at HSEh1PBE/6-31G**

	hartrees
Energy at 0K	-169.701440
Energy at 298.15K	-169.705611
HF Energy	-169.701440
Nuclear repulsion energy	71.301507

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 HSEh1PBE/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3792	3619	45.33
2	A'	3581	3417	3.80
3	A'	3138	2995	37.64
4	A'	1782	1701	263.25
5	A'	1422	1357	29.76
6	A'	1394	1330	1.90
7	A'	1210	1155	125.10
8	A'	1094	1044	156.68
9	A'	593	566	53.10
10	A"	1064	1015	0.04
11	A"	840	801	25.48
12	A"	649	620	202.23

Unscaled Zero Point Vibrational Energy (zpe) 10278.9 cm^-1
Scaled (by 0.9543) Zero Point Vibrational Energy (zpe) 9809.1 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 HSEh1PBE/6-31G**

A	B	C
2.37710	0.38591	0.33201

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

Geometric Data calculated at HSEh1PBE/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.416
O2	-1.110	-0.332
N3	1.155	-0.098
H4	-0.262	1.478
H5	-0.810	-1.254
H6	1.871	0.623

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3388	1.2641	1.0941	1.8559	1.8823
O2	1.3388		2.2771	1.9995	0.9697	3.1305
N3	1.2641	2.2771		2.1195	2.2792	1.0165
H4	1.0941	1.9995	2.1195		2.7868	2.2978
H5	1.8559	0.9697	2.2792	2.7868		3.2724
H6	1.8823	3.1305	1.0165	2.2978	3.2724

picture of hydroxymethylimine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	105.908	C1	N3	H6	110.786
O2	C1	N3	122.022	O2	C1	H4	110.133
N3	C1	H4	127.845

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31G** Charges (e)

Number	Element	Mulliken
1	C	0.309
2	O	-0.475
3	N	-0.556
4	H	0.130
5	H	0.337
6	H	0.256

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

	x	y	z	Total
	0.058	0.954	0.000	0.956
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-19.114	3.300	0.000
y	3.300	-13.881	0.000
z	0.000	0.000	-18.430

Traceless
	x	y	z
x	-2.958	3.300	0.000
y	3.300	4.891	0.000
z	0.000	0.000	-1.933

Polar
3z²-r²	-3.866
x²-y²	-5.233
xy	3.300
xz	0.000
yz	0.000

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

	x	y	z
x	4.284	0.102	0.000
y	0.102	3.254	0.000
z	0.000	0.000	1.484

<r²> (average value of r²) Å²

<r²>	40.262
(<r²>)^1/2	6.345

Conformer 3 (CS CH up)

Jump to S1C1 S1C2

Energy calculated at HSEh1PBE/6-31G**

	hartrees
Energy at 0K	-169.695849
Energy at 298.15K	-169.699954
HF Energy	-169.695849
Nuclear repulsion energy	70.868707

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 HSEh1PBE/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3829	3654	25.97
2	A'	3489	3330	6.13
3	A'	3200	3054	14.44
4	A'	1781	1699	267.77
5	A'	1419	1354	1.00
6	A'	1369	1307	25.02
7	A'	1139	1087	254.93
8	A'	1104	1054	54.21
9	A'	597	570	36.58
10	A"	1086	1036	65.29
11	A"	856	816	62.84
12	A"	536	511	84.31

Unscaled Zero Point Vibrational Energy (zpe) 10201.6 cm^-1
Scaled (by 0.9543) Zero Point Vibrational Energy (zpe) 9735.4 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 HSEh1PBE/6-31G**

A	B	C
2.26723	0.37787	0.32389

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

Geometric Data calculated at HSEh1PBE/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	1.484
H5	-0.830	-1.276
H6	1.365	-0.891

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3504	1.2629	1.0899	1.9018	1.9034
O2	1.3504		2.3707	1.9994	0.9664	2.5247
N3	1.2629	2.3707		2.0417	2.4843	1.0230
H4	1.0899	1.9994	2.0417		2.8102	2.8992
H5	1.9018	0.9664	2.4843	2.8102		2.2291
H6	1.9034	2.5247	1.0230	2.8992	2.2291

picture of hydroxymethylimine state 1 conformation 3

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	109.222	C1	N3	H6	112.333
O2	C1	N3	130.202	O2	C1	H4	109.572
N3	C1	H4	120.226

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31G** Charges (e)

Number	Element	Mulliken
1	C	0.283
2	O	-0.473
3	N	-0.514
4	H	0.155
5	H	0.321
6	H	0.228

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

	x	y	z	Total
	-1.009	-1.943	0.000	2.190
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.575	-1.832	0.000
y	-1.832	-12.825	0.000
z	0.000	0.000	-18.434

Traceless
	x	y	z
x	-6.945	-1.832	0.000
y	-1.832	7.679	0.000
z	0.000	0.000	-0.733

Polar
3z²-r²	-1.467
x²-y²	-9.749
xy	-1.832
xz	0.000
yz	0.000

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

	x	y	z
x	4.049	-0.187	0.000
y	-0.187	3.459	0.000
z	0.000	0.000	1.505

<r²> (average value of r²) Å²

<r²>	40.843
(<r²>)^1/2	6.391