	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: PBEPBE/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 PBEPBE/6-31+G**

	hartrees
Energy at 0K	-169.688364
Energy at 298.15K	-169.692321
HF Energy	-169.688364
Nuclear repulsion energy	70.178191

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 PBEPBE/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3730	3688	58.82
2	A'	3458	3418	9.05
3	A'	2957	2924	72.97
4	A'	1708	1689	217.12
5	A'	1374	1358	6.93
6	A'	1285	1270	154.81
7	A'	1150	1136	35.91
8	A'	1025	1013	226.25
9	A'	596	589	2.26
10	A"	983	972	1.68
11	A"	798	788	85.68
12	A"	417	413	67.24

Unscaled Zero Point Vibrational Energy (zpe) 9739.7 cm^-1
Scaled (by 0.9886) Zero Point Vibrational Energy (zpe) 9628.7 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 PBEPBE/6-31+G**

A	B	C
2.56097	0.36520	0.31962

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

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

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.382
O2	-1.011	-0.535
N3	1.208	-0.024
H4	-0.344	1.435
H5	-1.865	-0.065
H6	1.844	0.782

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3646	1.2738	1.1083	1.9176	1.8867
O2	1.3646		2.2767	2.0802	0.9746	3.1439
N3	1.2738	2.2767		2.1297	3.0727	1.0266
H4	1.1083	2.0802	2.1297		2.1365	2.2830
H5	1.9176	0.9746	3.0727	2.1365		3.8041
H6	1.8867	3.1439	1.0266	2.2830	3.8041

picture of hydroxymethylimine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	108.978	C1	N3	H6	109.735
O2	C1	N3	119.248	O2	C1	H4	114.124
N3	C1	H4	126.628

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.052
2	O	-0.348
3	N	-0.436
4	H	0.129
5	H	0.341
6	H	0.262

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

	x	y	z	Total
	-2.075	3.342	0.000	3.934
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-14.268	1.377	0.000
y	1.377	-18.540	0.000
z	0.000	0.000	-19.465

Traceless
	x	y	z
x	4.735	1.377	0.000
y	1.377	-1.674	0.000
z	0.000	0.000	-3.061

Polar
3z²-r²	-6.122
x²-y²	4.272
xy	1.377
xz	0.000
yz	0.000

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

	x	y	z
x	5.755	-0.123	0.000
y	-0.123	3.758	0.000
z	0.000	0.000	2.574

<r²> (average value of r²) Å²

<r²>	42.106
(<r²>)^1/2	6.489

Conformer 2 (CS OH down)

Jump to S1C1 S1C3

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

	hartrees
Energy at 0K	-169.697773
Energy at 298.15K	-169.701871
HF Energy	-169.697773
Nuclear repulsion energy	70.519097

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 PBEPBE/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3609	3567	34.55
2	A'	3458	3419	6.89
3	A'	3049	3015	32.89
4	A'	1678	1659	279.90
5	A'	1347	1332	11.57
6	A'	1329	1314	3.43
7	A'	1152	1139	105.74
8	A'	1036	1025	163.40
9	A'	567	560	50.99
10	A"	997	986	2.86
11	A"	798	789	35.42
12	A"	627	620	188.46

Unscaled Zero Point Vibrational Energy (zpe) 9823.5 cm^-1
Scaled (by 0.9886) Zero Point Vibrational Energy (zpe) 9711.6 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 PBEPBE/6-31+G**

A	B	C
2.31993	0.37784	0.32492

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

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

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.423
O2	-1.122	-0.335
N3	1.167	-0.100
H4	-0.267	1.492
H5	-0.818	-1.270
H6	1.893	0.625

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3541	1.2785	1.1023	1.8803	1.9042
O2	1.3541		2.3011	2.0174	0.9832	3.1647
N3	1.2785	2.3011		2.1426	2.3045	1.0264
H4	1.1023	2.0174	2.1426		2.8168	2.3280
H5	1.8803	0.9832	2.3045	2.8168		3.3085
H6	1.9042	3.1647	1.0264	2.3280	3.3085

picture of hydroxymethylimine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	106.034	C1	N3	H6	110.933
O2	C1	N3	121.844	O2	C1	H4	110.005
N3	C1	H4	128.151

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.063
2	O	-0.356
3	N	-0.472
4	H	0.147
5	H	0.352
6	H	0.267

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

	x	y	z	Total
	0.097	1.083	0.000	1.087
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-20.071	3.589	0.000
y	3.589	-14.599	0.000
z	0.000	0.000	-19.454

Traceless
	x	y	z
x	-3.044	3.589	0.000
y	3.589	5.163	0.000
z	0.000	0.000	-2.119

Polar
3z²-r²	-4.237
x²-y²	-5.471
xy	3.589
xz	0.000
yz	0.000

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

	x	y	z
x	5.287	-0.051	0.000
y	-0.051	4.006	0.000
z	0.000	0.000	2.560

<r²> (average value of r²) Å²

<r²>	41.470
(<r²>)^1/2	6.440

Conformer 3 (CS CH up)

Jump to S1C1 S1C2

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

	hartrees
Energy at 0K	-169.691711
Energy at 298.15K	-169.695742
HF Energy	-169.691711
Nuclear repulsion energy	69.994935

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 PBEPBE/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3651	3610	22.61
2	A'	3365	3327	9.70
3	A'	3119	3083	8.52
4	A'	1677	1657	287.13
5	A'	1364	1348	0.28
6	A'	1285	1271	33.44
7	A'	1071	1058	261.87
8	A'	1041	1029	33.08
9	A'	562	556	35.06
10	A"	1030	1018	79.43
11	A"	809	799	44.96
12	A"	528	522	74.50

Unscaled Zero Point Vibrational Energy (zpe) 9750.3 cm^-1
Scaled (by 0.9886) Zero Point Vibrational Energy (zpe) 9639.1 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 PBEPBE/6-31+G**

A	B	C
2.22449	0.36771	0.31555

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

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

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.440
O2	-1.114	-0.357
N3	1.239	0.130
H4	-0.309	1.493
H5	-0.837	-1.296
H6	1.390	-0.892

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3699	1.2769	1.0975	1.9276	1.9254
O2	1.3699		2.4028	2.0179	0.9796	2.5611
N3	1.2769	2.4028		2.0623	2.5184	1.0331
H4	1.0975	2.0179	2.0623		2.8392	2.9285
H5	1.9276	0.9796	2.5184	2.8392		2.2636
H6	1.9254	2.5611	1.0331	2.9285	2.2636

picture of hydroxymethylimine state 1 conformation 3

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	109.120	C1	N3	H6	112.496
O2	C1	N3	130.374	O2	C1	H4	109.236
N3	C1	H4	120.391

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.035
2	O	-0.363
3	N	-0.386
4	H	0.160
5	H	0.325
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
	-0.975	-1.972	0.000	2.200
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-23.769	-2.149	0.000
y	-2.149	-13.371	0.000
z	0.000	0.000	-19.386

Traceless
	x	y	z
x	-7.390	-2.149	0.000
y	-2.149	8.206	0.000
z	0.000	0.000	-0.816

Polar
3z²-r²	-1.632
x²-y²	-10.398
xy	-2.149
xz	0.000
yz	0.000

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

	x	y	z
x	5.284	0.069	0.000
y	0.069	4.013	0.000
z	0.000	0.000	2.536

<r²> (average value of r²) Å²

<r²>	42.176
(<r²>)^1/2	6.494