	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: PBE1PBE/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 PBE1PBE/6-31G**

	hartrees
Energy at 0K	-169.665441
Energy at 298.15K	-169.669447
HF Energy	-169.665441
Nuclear repulsion energy	70.905112

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 PBE1PBE/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3844	3663	65.15
2	A'	3560	3393	2.68
3	A'	3063	2920	72.62
4	A'	1817	1732	197.74
5	A'	1462	1393	19.01
6	A'	1363	1299	176.36
7	A'	1224	1166	48.46
8	A'	1090	1039	207.49
9	A'	624	595	1.45
10	A"	1054	1005	6.99
11	A"	841	802	67.56
12	A"	399	380	72.96

Unscaled Zero Point Vibrational Energy (zpe) 10170.4 cm^-1
Scaled (by 0.9531) Zero Point Vibrational Energy (zpe) 9693.4 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 PBE1PBE/6-31G**

A	B	C
2.64122	0.37166	0.32581

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

Geometric Data calculated at PBE1PBE/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	-0.021
H4	-0.339	1.420
H5	-1.847	-0.062
H6	1.822	0.783

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3482	1.2604	1.1002	1.8972	1.8674
O2	1.3482		2.2576	2.0584	0.9650	3.1139
N3	1.2604	2.2576		2.1056	3.0445	1.0177
H4	1.1002	2.0584	2.1056		2.1141	2.2521
H5	1.8972	0.9650	3.0445	2.1141		3.7645
H6	1.8674	3.1139	1.0177	2.2521	3.7645

picture of hydroxymethylimine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	109.081	C1	N3	H6	109.652
O2	C1	N3	119.838	O2	C1	H4	114.053
N3	C1	H4	126.109

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-31G** Charges (e)

Number	Element	Mulliken
1	C	0.223
2	O	-0.544
3	N	-0.557
4	H	0.140
5	H	0.425
6	H	0.312

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

	x	y	z	Total
	-2.111	3.240	0.000	3.867
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-13.524	1.251	0.000
y	1.251	-17.668	0.000
z	0.000	0.000	-18.506

Traceless
	x	y	z
x	4.563	1.251	0.000
y	1.251	-1.653	0.000
z	0.000	0.000	-2.911

Polar
3z²-r²	-5.821
x²-y²	4.144
xy	1.251
xz	0.000
yz	0.000

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

	x	y	z
x	4.759	0.016	0.000
y	0.016	2.827	0.000
z	0.000	0.000	1.461

<r²> (average value of r²) Å²

<r²>	40.970
(<r²>)^1/2	6.401

Conformer 2 (CS OH down)

Jump to S1C1 S1C3

Energy calculated at PBE1PBE/6-31G**

	hartrees
Energy at 0K	-169.676229
Energy at 298.15K	-169.680406
HF Energy	-169.676229
Nuclear repulsion energy	71.263349

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 PBE1PBE/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3728	3553	44.45
2	A'	3564	3397	2.89
3	A'	3156	3008	38.83
4	A'	1787	1703	265.89
5	A'	1432	1365	31.31
6	A'	1403	1337	1.54
7	A'	1219	1162	121.23
8	A'	1101	1049	156.77
9	A'	593	565	53.42
10	A"	1065	1015	0.00
11	A"	844	804	26.91
12	A"	655	624	207.14

Unscaled Zero Point Vibrational Energy (zpe) 10273.3 cm^-1
Scaled (by 0.9531) Zero Point Vibrational Energy (zpe) 9791.5 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 PBE1PBE/6-31G**

A	B	C
2.37446	0.38567	0.33178

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

Geometric Data calculated at PBE1PBE/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.416
O2	-1.111	-0.331
N3	1.155	-0.099
H4	-0.263	1.478
H5	-0.808	-1.257
H6	1.873	0.623

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3390	1.2646	1.0940	1.8577	1.8839
O2	1.3390		2.2779	1.9983	0.9735	3.1323
N3	1.2646	2.2779		2.1207	2.2792	1.0174
H4	1.0940	1.9983	2.1207		2.7885	2.3006
H5	1.8577	0.9735	2.2792	2.7885		3.2737
H6	1.8839	3.1323	1.0174	2.3006	3.2737

picture of hydroxymethylimine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	105.816	C1	N3	H6	110.820
O2	C1	N3	122.035	O2	C1	H4	110.029
N3	C1	H4	127.936

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-31G** Charges (e)

Number	Element	Mulliken
1	C	0.251
2	O	-0.559
3	N	-0.608
4	H	0.171
5	H	0.427
6	H	0.318

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

	x	y	z	Total
	0.076	0.977	0.000	0.980
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-19.164	3.350	0.000
y	3.350	-13.863	0.000
z	0.000	0.000	-18.504

Traceless
	x	y	z
x	-2.981	3.350	0.000
y	3.350	4.971	0.000
z	0.000	0.000	-1.990

Polar
3z²-r²	-3.980
x²-y²	-5.301
xy	3.350
xz	0.000
yz	0.000

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

	x	y	z
x	4.252	0.091	0.000
y	0.091	3.212	0.000
z	0.000	0.000	1.454

<r²> (average value of r²) Å²

<r²>	40.306
(<r²>)^1/2	6.349

Conformer 3 (CS CH up)

Jump to S1C1 S1C2

Energy calculated at PBE1PBE/6-31G**

	hartrees
Energy at 0K	-169.670482
Energy at 298.15K	-169.674595
HF Energy	-169.670482
Nuclear repulsion energy	70.814068

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 PBE1PBE/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3766	3589	24.53
2	A'	3469	3307	6.58
3	A'	3222	3071	14.64
4	A'	1785	1701	270.09
5	A'	1427	1360	0.83
6	A'	1382	1317	24.48
7	A'	1146	1092	268.76
8	A'	1113	1061	40.94
9	A'	597	569	37.13
10	A"	1089	1038	68.32
11	A"	858	817	62.64
12	A"	541	515	86.09

Unscaled Zero Point Vibrational Energy (zpe) 10196.9 cm^-1
Scaled (by 0.9531) Zero Point Vibrational Energy (zpe) 9718.7 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 PBE1PBE/6-31G**

A	B	C
2.26755	0.37718	0.32339

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

Geometric Data calculated at PBE1PBE/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.435
O2	-1.101	-0.347
N3	1.224	0.123
H4	-0.298	1.483
H5	-0.830	-1.279
H6	1.369	-0.891

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3509	1.2635	1.0895	1.9039	1.9058
O2	1.3509		2.3727	1.9985	0.9701	2.5294
N3	1.2635	2.3727		2.0417	2.4866	1.0240
H4	1.0895	1.9985	2.0417		2.8120	2.9009
H5	1.9039	0.9701	2.4866	2.8120		2.2325
H6	1.9058	2.5294	1.0240	2.9009	2.2325

picture of hydroxymethylimine state 1 conformation 3

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	109.126	C1	N3	H6	112.421
O2	C1	N3	130.306	O2	C1	H4	109.486
N3	C1	H4	120.208

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-31G** Charges (e)

Number	Element	Mulliken
1	C	0.220
2	O	-0.554
3	N	-0.563
4	H	0.196
5	H	0.412
6	H	0.289

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

	x	y	z	Total
	-1.007	-1.981	0.000	2.223
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.692	-1.882	0.000
y	-1.882	-12.789	0.000
z	0.000	0.000	-18.506

Traceless
	x	y	z
x	-7.044	-1.882	0.000
y	-1.882	7.810	0.000
z	0.000	0.000	-0.766

Polar
3z²-r²	-1.532
x²-y²	-9.903
xy	-1.882
xz	0.000
yz	0.000

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

	x	y	z
x	4.030	-0.183	0.000
y	-0.183	3.411	0.000
z	0.000	0.000	1.474

<r²> (average value of r²) Å²

<r²>	40.922
(<r²>)^1/2	6.397