	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	-33.310094
Energy at 298.15K	-33.314014
HF Energy	-33.310094
Nuclear repulsion energy	39.668065

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'	3819	3688	49.89
2	A'	3514	3393	2.65
3	A'	3036	2932	83.86
4	A'	1747	1687	217.48
5	A'	1425	1376	16.59
6	A'	1329	1284	162.38
7	A'	1191	1150	78.28
8	A'	1060	1024	193.94
9	A'	600	580	1.42
10	A"	1013	978	0.62
11	A"	812	785	79.85
12	A"	362	350	73.11

Unscaled Zero Point Vibrational Energy (zpe) 9954.6 cm^-1
Scaled (by 0.9657) Zero Point Vibrational Energy (zpe) 9613.1 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 B3LYP/CEP-31G*

A	B	C
2.55265	0.36093	0.31622

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	0.381
O2	-1.017	-0.540
N3	1.216	-0.019
H4	-0.346	1.435
H5	-1.866	-0.066
H6	1.833	0.802

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3721	1.2806	1.1092	1.9191	1.8803
O2	1.3721		2.2932	2.0861	0.9731	3.1497
N3	1.2806	2.2932		2.1343	3.0832	1.0269
H4	1.1092	2.0861	2.1343		2.1365	2.2683
H5	1.9191	0.9731	3.0832	2.1365		3.7994
H6	1.8803	3.1497	1.0269	2.2683	3.7994

picture of hydroxymethylimine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	108.640	C1	N3	H6	108.655
O2	C1	N3	119.604	O2	C1	H4	114.018
N3	C1	H4	126.379

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.409
2	O	-0.304
3	N	-0.088
4	H	0.184
5	H	0.379
6	H	0.239

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

	x	y	z	Total
	-2.158	3.528	0.000	4.136
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-13.817	1.161	0.000
y	1.161	-17.711	0.000
z	0.000	0.000	-18.888

Traceless
	x	y	z
x	4.483	1.161	0.000
y	1.161	-1.359	0.000
z	0.000	0.000	-3.124

Polar
3z²-r²	-6.249
x²-y²	3.894
xy	1.161
xz	0.000
yz	0.000

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

	x	y	z
x	4.977	0.047	0.000
y	0.047	2.890	0.000
z	0.000	0.000	1.805

<r²> (average value of r²) Å²

<r²>	36.100
(<r²>)^1/2	6.008

Conformer 2 (CS OH down)

Jump to S1C1 S1C3

Energy calculated at B3LYP/CEP-31G*

	hartrees
Energy at 0K	-33.320530
Energy at 298.15K	-33.324644
HF Energy	-33.320530
Nuclear repulsion energy	39.916123

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'	3724	3597	38.04
2	A'	3518	3397	2.40
3	A'	3126	3019	43.64
4	A'	1720	1661	299.88
5	A'	1394	1346	24.72
6	A'	1366	1319	1.89
7	A'	1200	1159	101.82
8	A'	1073	1036	179.47
9	A'	574	554	48.56
10	A"	1031	996	3.80
11	A"	813	786	36.20
12	A"	620	599	204.51

Unscaled Zero Point Vibrational Energy (zpe) 10079.0 cm^-1
Scaled (by 0.9657) Zero Point Vibrational Energy (zpe) 9733.3 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 B3LYP/CEP-31G*

A	B	C
2.30496	0.37410	0.32186

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	0.424
O2	-1.127	-0.340
N3	1.175	-0.098
H4	-0.269	1.493
H5	-0.821	-1.272
H6	1.883	0.645

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3617	1.2854	1.1028	1.8838	1.8961
O2	1.3617		2.3144	2.0244	0.9803	3.1674
N3	1.2854	2.3144		2.1488	2.3150	1.0266
H4	1.1028	2.0244	2.1488		2.8194	2.3136
H5	1.8838	0.9803	2.3150	2.8194		3.3143
H6	1.8961	3.1674	1.0266	2.3136	3.3143

picture of hydroxymethylimine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	105.940	C1	N3	H6	109.687
O2	C1	N3	121.898	O2	C1	H4	110.013
N3	C1	H4	128.089

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.397
2	O	-0.310
3	N	-0.149
4	H	0.214
5	H	0.394
6	H	0.248

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

	x	y	z	Total
	0.087	1.134	0.000	1.137
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-19.686	3.460	0.000
y	3.460	-13.730	0.000
z	0.000	0.000	-18.895

Traceless
	x	y	z
x	-3.373	3.460	0.000
y	3.460	5.561	0.000
z	0.000	0.000	-2.188

Polar
3z²-r²	-4.376
x²-y²	-5.956
xy	3.460
xz	0.000
yz	0.000

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

	x	y	z
x	4.459	0.081	0.000
y	0.081	3.254	0.000
z	0.000	0.000	1.803

<r²> (average value of r²) Å²

<r²>	35.429
(<r²>)^1/2	5.952

Conformer 3 (CS CH up)

Jump to S1C1 S1C2

Energy calculated at B3LYP/CEP-31G*

	hartrees
Energy at 0K	-33.315124
Energy at 298.15K	-33.319172
HF Energy	-33.315124
Nuclear repulsion energy	39.724757

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'	3751	3622	20.05
2	A'	3431	3314	10.04
3	A'	3198	3088	15.27
4	A'	1715	1657	301.74
5	A'	1402	1354	0.79
6	A'	1347	1301	33.10
7	A'	1123	1084	223.01
8	A'	1077	1040	78.84
9	A'	577	557	36.02
10	A"	1069	1033	81.46
11	A"	824	796	44.80
12	A"	513	495	87.30

Unscaled Zero Point Vibrational Energy (zpe) 10013.0 cm^-1
Scaled (by 0.9657) Zero Point Vibrational Energy (zpe) 9669.5 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
2.20383	0.36523	0.31330

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	0.444
O2	-1.118	-0.358
N3	1.245	0.128
H4	-0.308	1.498
H5	-0.837	-1.295
H6	1.377	-0.896

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3763	1.2843	1.0981	1.9301	1.9216
O2	1.3763		2.4124	2.0256	0.9778	2.5523
N3	1.2843	2.4124		2.0709	2.5217	1.0327
H4	1.0981	2.0256	2.0709		2.8428	2.9278
H5	1.9301	0.9778	2.5217	2.8428		2.2495
H6	1.9216	2.5523	1.0327	2.9278	2.2495

picture of hydroxymethylimine state 1 conformation 3

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	108.970	C1	N3	H6	111.602
O2	C1	N3	130.076	O2	C1	H4	109.378
N3	C1	H4	120.545

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.418
2	O	-0.308
3	N	-0.088
4	H	0.216
5	H	0.377
6	H	0.221

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

	x	y	z	Total
	-0.977	-1.926	0.000	2.159
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-23.280	-2.072	0.000
y	-2.072	-12.738	0.000
z	0.000	0.000	-18.895

Traceless
	x	y	z
x	-7.463	-2.072	0.000
y	-2.072	8.349	0.000
z	0.000	0.000	-0.886

Polar
3z²-r²	-1.772
x²-y²	-10.542
xy	-2.072
xz	0.000
yz	0.000

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

	x	y	z
x	4.249	-0.125	0.000
y	-0.125	3.479	0.000
z	0.000	0.000	1.853

<r²> (average value of r²) Å²

<r²>	35.738
(<r²>)^1/2	5.978