	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-121G*

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-121G*

	hartrees
Energy at 0K	-33.319306
Energy at 298.15K	-33.323250
HF Energy	-33.319306
Nuclear repulsion energy	39.820198

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-121G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3800	3683	44.41
2	A'	3490	3384	2.46
3	A'	3009	2917	88.29
4	A'	1727	1674	194.41
5	A'	1428	1384	15.32
6	A'	1332	1291	163.55
7	A'	1196	1159	83.70
8	A'	1053	1021	204.34
9	A'	607	588	1.21
10	A"	1022	991	3.05
11	A"	820	795	76.79
12	A"	370	358	76.24

Unscaled Zero Point Vibrational Energy (zpe) 9926.3 cm^-1
Scaled (by 0.9694) Zero Point Vibrational Energy (zpe) 9622.6 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-121G*

A	B	C
2.58527	0.36322	0.31847

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

Geometric Data calculated at B3LYP/CEP-121G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.380
O2	-1.010	-0.547
N3	1.210	-0.008
H4	-0.353	1.425
H5	-1.861	-0.082
H6	1.826	0.809

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3710	1.2705	1.1033	1.9174	1.8760
O2	1.3710		2.2849	2.0787	0.9698	3.1441
N3	1.2705	2.2849		2.1203	3.0720	1.0232
H4	1.1033	2.0787	2.1203		2.1317	2.2646
H5	1.9174	0.9698	3.0720	2.1317		3.7934
H6	1.8760	3.1441	1.0232	2.2646	3.7934

picture of hydroxymethylimine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	108.785	C1	N3	H6	109.278
O2	C1	N3	119.712	O2	C1	H4	113.869
N3	C1	H4	126.418

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-121G* Charges (e)

Number	Element	Mulliken
1	C	-0.100
2	O	-0.408
3	N	-0.291
4	H	0.112
5	H	0.410
6	H	0.277

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

	x	y	z	Total
	-2.089	3.412	0.000	4.000
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-13.769	1.275	0.000
y	1.275	-17.992	0.000
z	0.000	0.000	-19.014

Traceless
	x	y	z
x	4.733	1.275	0.000
y	1.275	-1.600	0.000
z	0.000	0.000	-3.133

Polar
3z²-r²	-6.266
x²-y²	4.222
xy	1.275
xz	0.000
yz	0.000

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

	x	y	z
x	5.158	-0.020	0.000
y	-0.020	3.178	0.000
z	0.000	0.000	1.989

<r²> (average value of r²) Å²

<r²>	36.004
(<r²>)^1/2	6.000

Conformer 2 (CS OH down)

Jump to S1C1 S1C3

Energy calculated at B3LYP/CEP-121G*

	hartrees
Energy at 0K	-33.329491
Energy at 298.15K	-33.333621
HF Energy	-33.329491
Nuclear repulsion energy	40.082601

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-121G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3702	3588	30.92
2	A'	3492	3385	1.75
3	A'	3099	3005	44.26
4	A'	1700	1648	282.15
5	A'	1397	1355	27.92
6	A'	1371	1329	2.46
7	A'	1200	1163	93.74
8	A'	1067	1034	195.76
9	A'	577	559	49.92
10	A"	1040	1008	1.23
11	A"	820	795	35.45
12	A"	624	605	198.69

Unscaled Zero Point Vibrational Energy (zpe) 10044.1 cm^-1
Scaled (by 0.9694) Zero Point Vibrational Energy (zpe) 9736.7 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 B3LYP/CEP-121G*

A	B	C
2.33002	0.37709	0.32456

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

Geometric Data calculated at B3LYP/CEP-121G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.423
O2	-1.121	-0.347
N3	1.168	-0.089
H4	-0.273	1.485
H5	-0.811	-1.273
H6	1.879	0.647

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3600	1.2751	1.0969	1.8799	1.8919
O2	1.3600		2.3039	2.0188	0.9770	3.1602
N3	1.2751	2.3039		2.1339	2.3066	1.0228
H4	1.0969	2.0188	2.1339		2.8103	2.3090
H5	1.8799	0.9770	2.3066	2.8103		3.3048
H6	1.8919	3.1602	1.0228	2.3090	3.3048

picture of hydroxymethylimine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	105.945	C1	N3	H6	110.354
O2	C1	N3	121.895	O2	C1	H4	110.050
N3	C1	H4	128.054

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-121G* Charges (e)

Number	Element	Mulliken
1	C	-0.067
2	O	-0.427
3	N	-0.350
4	H	0.144
5	H	0.414
6	H	0.286

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

	x	y	z	Total
	0.167	1.074	0.000	1.087
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-19.703	3.444	0.000
y	3.444	-13.954	0.000
z	0.000	0.000	-19.005

Traceless
	x	y	z
x	-3.223	3.444	0.000
y	3.444	5.400	0.000
z	0.000	0.000	-2.177

Polar
3z²-r²	-4.354
x²-y²	-5.749
xy	3.444
xz	0.000
yz	0.000

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

	x	y	z
x	4.645	0.044	0.000
y	0.044	3.572	0.000
z	0.000	0.000	1.995

<r²> (average value of r²) Å²

<r²>	35.313
(<r²>)^1/2	5.942

Conformer 3 (CS CH up)

Jump to S1C1 S1C2

Energy calculated at B3LYP/CEP-121G*

	hartrees
Energy at 0K	-33.323783
Energy at 298.15K	-33.327836
HF Energy	-33.323783
Nuclear repulsion energy	39.890333

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-121G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3731	3617	16.79
2	A'	3403	3299	14.13
3	A'	3172	3075	15.08
4	A'	1696	1644	285.41
5	A'	1413	1370	0.52
6	A'	1344	1303	37.43
7	A'	1120	1086	251.51
8	A'	1064	1031	68.41
9	A'	578	561	35.97
10	A"	1070	1037	81.71
11	A"	829	803	51.08
12	A"	506	491	83.00

Unscaled Zero Point Vibrational Energy (zpe) 9963.3 cm^-1
Scaled (by 0.9694) Zero Point Vibrational Energy (zpe) 9658.5 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-121G*

A	B	C
2.21942	0.36854	0.31605

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

Geometric Data calculated at B3LYP/CEP-121G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.444
O2	-1.112	-0.365
N3	1.236	0.136
H4	-0.313	1.489
H5	-0.829	-1.298
H6	1.385	-0.883

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3750	1.2735	1.0913	1.9286	1.9180
O2	1.3750		2.4003	2.0190	0.9744	2.5501
N3	1.2735	2.4003		2.0570	2.5133	1.0294
H4	1.0913	2.0190	2.0570		2.8341	2.9174
H5	1.9286	0.9744	2.5133	2.8341		2.2526
H6	1.9180	2.5501	1.0294	2.9174	2.2526

picture of hydroxymethylimine state 1 conformation 3

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	109.158	C1	N3	H6	112.355
O2	C1	N3	129.961	O2	C1	H4	109.359
N3	C1	H4	120.680

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-121G* Charges (e)

Number	Element	Mulliken
1	C	-0.081
2	O	-0.429
3	N	-0.307
4	H	0.169
5	H	0.396
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
	-0.890	-1.965	0.000	2.158
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-23.291	-2.117	0.000
y	-2.117	-12.963	0.000
z	0.000	0.000	-18.974

Traceless
	x	y	z
x	-7.323	-2.117	0.000
y	-2.117	8.169	0.000
z	0.000	0.000	-0.847

Polar
3z²-r²	-1.693
x²-y²	-10.328
xy	-2.117
xz	0.000
yz	0.000

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

	x	y	z
x	4.457	-0.151	0.000
y	-0.151	3.746	0.000
z	0.000	0.000	2.003

<r²> (average value of r²) Å²

<r²>	35.614
(<r²>)^1/2	5.968