	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: B3LYP/CEP-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 B3LYP/CEP-31G

	hartrees
Energy at 0K	-33.248417
Energy at 298.15K	-33.252286
HF Energy	-33.248417
Nuclear repulsion energy	39.111170

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 B3LYP/CEP-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3718	3600	29.56
2	A'	3485	3375	7.10
3	A'	3036	2940	89.41
4	A'	1695	1641	165.69
5	A'	1393	1349	9.92
6	A'	1249	1210	122.13
7	A'	1135	1099	54.32
8	A'	979	949	322.25
9	A'	585	566	3.00
10	A"	1019	987	0.25
11	A"	809	783	107.43
12	A"	344	333	98.88

Unscaled Zero Point Vibrational Energy (zpe) 9722.9 cm^-1
Scaled (by 0.9684) Zero Point Vibrational Energy (zpe) 9415.6 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 B3LYP/CEP-31G

A	B	C
2.49467	0.35014	0.30704

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

Geometric Data calculated at B3LYP/CEP-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.399
O2	-1.027	-0.555
N3	1.226	-0.006
H4	-0.357	1.448
H5	-1.916	-0.135
H6	1.907	0.770

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.4021	1.2916	1.1080	1.9894	1.9423
O2	1.4021		2.3195	2.1122	0.9834	3.2192
N3	1.2916	2.3195		2.1499	3.1454	1.0320
H4	1.1080	2.1122	2.1499		2.2219	2.3632
H5	1.9894	0.9834	3.1454	2.2219		3.9286
H6	1.9423	3.2192	1.0320	2.3632	3.9286

picture of hydroxymethylimine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	111.816	C1	N3	H6	112.947
O2	C1	N3	118.817	O2	C1	H4	114.086
N3	C1	H4	127.098

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-31G Charges (e)

Number	Element	Mulliken
1	C	-0.385
2	O	-0.300
3	N	-0.046
4	H	0.185
5	H	0.336
6	H	0.211

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

	x	y	z	Total
	-2.035	4.149	0.000	4.622
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-13.348	1.441	0.000
y	1.441	-18.514	0.000
z	0.000	0.000	-19.073

Traceless
	x	y	z
x	5.446	1.441	0.000
y	1.441	-2.304	0.000
z	0.000	0.000	-3.142

Polar
3z²-r²	-6.284
x²-y²	5.167
xy	1.441
xz	0.000
yz	0.000

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

	x	y	z
x	5.271	0.078	0.000
y	0.078	2.804	0.000
z	0.000	0.000	1.560

<r²> (average value of r²) Å²

<r²>	37.085
(<r²>)^1/2	6.090

Conformer 2 (CS OH down)

Jump to S1C1 S1C3

Energy calculated at B3LYP/CEP-31G

	hartrees
Energy at 0K	-33.261489
Energy at 298.15K	-33.265576
HF Energy	-33.261489
Nuclear repulsion energy	39.380242

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 B3LYP/CEP-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3647	3531	26.62
2	A'	3502	3392	6.29
3	A'	3154	3055	38.11
4	A'	1655	1602	221.14
5	A'	1366	1323	12.48
6	A'	1331	1289	30.30
7	A'	1136	1100	93.51
8	A'	1004	972	228.57
9	A'	552	535	56.54
10	A"	1036	1003	6.58
11	A"	813	787	72.74
12	A"	626	607	257.86

Unscaled Zero Point Vibrational Energy (zpe) 9910.7 cm^-1
Scaled (by 0.9684) Zero Point Vibrational Energy (zpe) 9597.5 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 B3LYP/CEP-31G

A	B	C
2.23993	0.36381	0.31297

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

Geometric Data calculated at B3LYP/CEP-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.441
O2	-1.136	-0.358
N3	1.186	-0.083
H4	-0.293	1.501
H5	-0.872	-1.311
H6	1.954	0.604

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3891	1.2965	1.0991	1.9571	1.9610
O2	1.3891		2.3382	2.0406	0.9891	3.2366
N3	1.2965	2.3382		2.1669	2.3960	1.0305
H4	1.0991	2.0406	2.1669		2.8703	2.4202
H5	1.9571	0.9891	2.3960	2.8703		3.4134
H6	1.9610	3.2366	1.0305	2.4202	3.4134

picture of hydroxymethylimine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	109.607	C1	N3	H6	114.380
O2	C1	N3	121.028	O2	C1	H4	109.636
N3	C1	H4	129.336

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-31G Charges (e)

Number	Element	Mulliken
1	C	-0.376
2	O	-0.312
3	N	-0.115
4	H	0.221
5	H	0.358
6	H	0.224

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

	x	y	z	Total
	0.551	1.332	0.000	1.442
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-20.270	3.918	0.000
y	3.918	-13.788	0.000
z	0.000	0.000	-19.079

Traceless
	x	y	z
x	-3.836	3.918	0.000
y	3.918	5.886	0.000
z	0.000	0.000	-2.050

Polar
3z²-r²	-4.099
x²-y²	-6.481
xy	3.918
xz	0.000
yz	0.000

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

	x	y	z
x	4.593	0.124	0.000
y	0.124	3.222	0.000
z	0.000	0.000	1.552

<r²> (average value of r²) Å²

<r²>	36.420
(<r²>)^1/2	6.035

Conformer 3 (CS CH up)

Jump to S1C1 S1C2

Energy calculated at B3LYP/CEP-31G

	hartrees
Energy at 0K	-33.255703
Energy at 298.15K	-33.259691
HF Energy	-33.255703
Nuclear repulsion energy	39.045912

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 B3LYP/CEP-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3662	3546	14.32
2	A'	3418	3310	15.41
3	A'	3248	3145	7.49
4	A'	1641	1589	214.20
5	A'	1403	1358	0.07
6	A'	1258	1218	35.02
7	A'	1065	1032	256.89
8	A'	990	959	136.63
9	A'	545	528	36.39
10	A"	1076	1042	113.51
11	A"	821	795	43.35
12	A"	492	477	134.69

Unscaled Zero Point Vibrational Energy (zpe) 9809.6 cm^-1
Scaled (by 0.9684) Zero Point Vibrational Energy (zpe) 9499.6 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 B3LYP/CEP-31G

A	B	C
2.16803	0.34932	0.30085

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

Geometric Data calculated at B3LYP/CEP-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.452
O2	-1.135	-0.386
N3	1.261	0.155
H4	-0.333	1.494
H5	-0.907	-1.347
H6	1.492	-0.856

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.4112	1.2955	1.0933	2.0153	1.9844
O2	1.4112		2.4562	2.0439	0.9875	2.6685
N3	1.2955	2.4562		2.0816	2.6376	1.0370
H4	1.0933	2.0439	2.0816		2.8983	2.9752
H5	2.0153	0.9875	2.6376	2.8983		2.4488
H6	1.9844	2.6685	1.0370	2.9752	2.4488

picture of hydroxymethylimine state 1 conformation 3

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	113.130	C1	N3	H6	116.147
O2	C1	N3	130.259	O2	C1	H4	108.728
N3	C1	H4	121.013

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-31G Charges (e)

Number	Element	Mulliken
1	C	-0.401
2	O	-0.312
3	N	-0.052
4	H	0.223
5	H	0.338
6	H	0.204

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

	x	y	z	Total
	-0.606	-2.253	0.000	2.333
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.331	-2.588	0.000
y	-2.588	-12.812	0.000
z	0.000	0.000	-19.099

Traceless
	x	y	z
x	-8.376	-2.588	0.000
y	-2.588	8.904	0.000
z	0.000	0.000	-0.528

Polar
3z²-r²	-1.056
x²-y²	-11.520
xy	-2.588
xz	0.000
yz	0.000

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

	x	y	z
x	4.414	-0.062	0.000
y	-0.062	3.480	0.000
z	0.000	0.000	1.630

<r²> (average value of r²) Å²

<r²>	37.160
(<r²>)^1/2	6.096