	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	-33.255501
Energy at 298.15K	-33.259414
HF Energy	-33.255501
Nuclear repulsion energy	39.233755

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'	3681	3587	29.08
2	A'	3434	3347	9.19
3	A'	3001	2924	80.80
4	A'	1690	1647	166.75
5	A'	1394	1359	10.48
6	A'	1256	1224	121.44
7	A'	1138	1109	58.50
8	A'	982	957	307.29
9	A'	589	574	2.76
10	A"	1028	1002	1.63
11	A"	816	795	103.78
12	A"	359	349	100.30

Unscaled Zero Point Vibrational Energy (zpe) 9683.4 cm^-1
Scaled (by 0.9745) Zero Point Vibrational Energy (zpe) 9436.5 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
2.51413	0.35193	0.30871

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	0.398
O2	-1.023	-0.559
N3	1.223	0.000
H4	-0.360	1.440
H5	-1.908	-0.139
H6	1.894	0.780

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.4007	1.2857	1.1021	1.9823	1.9321
O2	1.4007		2.3142	2.1053	0.9795	3.2095
N3	1.2857	2.3142		2.1396	3.1339	1.0289
H4	1.1021	2.1053	2.1396		2.2110	2.3489
H5	1.9823	0.9795	3.1339	2.2110		3.9116
H6	1.9321	3.2095	1.0289	2.3489	3.9116

picture of hydroxymethylimine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	111.559	C1	N3	H6	112.705
O2	C1	N3	118.889	O2	C1	H4	113.998
N3	C1	H4	127.113

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.206
2	O	-0.340
3	N	-0.137
4	H	0.107
5	H	0.346
6	H	0.229

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

	x	y	z	Total
	-1.955	3.991	0.000	4.444
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-13.272	1.550	0.000
y	1.550	-18.746	0.000
z	0.000	0.000	-19.172

Traceless
	x	y	z
x	5.687	1.550	0.000
y	1.550	-2.524	0.000
z	0.000	0.000	-3.163

Polar
3z²-r²	-6.326
x²-y²	5.474
xy	1.550
xz	0.000
yz	0.000

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

	x	y	z
x	5.426	-0.004	0.000
y	-0.004	3.113	0.000
z	0.000	0.000	1.786

<r²> (average value of r²) Å²

<r²>	36.976
(<r²>)^1/2	6.081

Conformer 2 (CS OH down)

Jump to S1C1 S1C3

Energy calculated at B3LYP/CEP-121G

	hartrees
Energy at 0K	-33.267977
Energy at 298.15K	-33.272088
HF Energy	-33.267977
Nuclear repulsion energy	39.516284

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'	3607	3515	23.60
2	A'	3451	3363	8.06
3	A'	3116	3037	33.98
4	A'	1651	1609	221.15
5	A'	1371	1336	17.09
6	A'	1335	1301	27.29
7	A'	1137	1108	86.63
8	A'	1004	979	230.19
9	A'	548	534	56.53
10	A"	1045	1019	4.05
11	A"	818	797	69.86
12	A"	630	614	243.42

Unscaled Zero Point Vibrational Energy (zpe) 9857.4 cm^-1
Scaled (by 0.9745) Zero Point Vibrational Energy (zpe) 9606.1 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-121G

A	B	C
2.25425	0.36625	0.31506

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	0.441
O2	-1.132	-0.361
N3	1.181	-0.079
H4	-0.292	1.494
H5	-0.861	-1.308
H6	1.945	0.608

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3875	1.2903	1.0929	1.9493	1.9520
O2	1.3875		2.3304	2.0363	0.9851	3.2261
N3	1.2903	2.3304		2.1551	2.3834	1.0271
H4	1.0929	2.0363	2.1551		2.8591	2.4063
H5	1.9493	0.9851	2.3834	2.8591		3.3975
H6	1.9520	3.2261	1.0271	2.4063	3.3975

picture of hydroxymethylimine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	109.317	C1	N3	H6	114.297
O2	C1	N3	120.942	O2	C1	H4	109.795
N3	C1	H4	129.264

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.181
2	O	-0.361
3	N	-0.204
4	H	0.141
5	H	0.362
6	H	0.241

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

	x	y	z	Total
	0.613	1.250	0.000	1.392
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-20.180	3.906	0.000
y	3.906	-14.009	0.000
z	0.000	0.000	-19.164

Traceless
	x	y	z
x	-3.593	3.906	0.000
y	3.906	5.663	0.000
z	0.000	0.000	-2.070

Polar
3z²-r²	-4.140
x²-y²	-6.171
xy	3.906
xz	0.000
yz	0.000

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

	x	y	z
x	4.778	0.065	0.000
y	0.065	3.531	0.000
z	0.000	0.000	1.790

<r²> (average value of r²) Å²

<r²>	36.286
(<r²>)^1/2	6.024

Conformer 3 (CS CH up)

Jump to S1C1 S1C2

Energy calculated at B3LYP/CEP-121G

	hartrees
Energy at 0K	-33.261839
Energy at 298.15K	-33.265847
HF Energy	-33.261839
Nuclear repulsion energy	39.199235

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'	3624	3532	14.99
2	A'	3366	3280	23.34
3	A'	3205	3123	8.50
4	A'	1637	1595	218.83
5	A'	1412	1376	0.08
6	A'	1257	1225	33.57
7	A'	1058	1031	279.13
8	A'	989	963	116.19
9	A'	544	530	35.29
10	A"	1078	1051	112.70
11	A"	823	802	48.42
12	A"	492	480	125.61

Unscaled Zero Point Vibrational Energy (zpe) 9741.8 cm^-1
Scaled (by 0.9745) Zero Point Vibrational Energy (zpe) 9493.4 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 B3LYP/CEP-121G

A	B	C
2.17690	0.35242	0.30332

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	0.453
O2	-1.130	-0.389
N3	1.254	0.157
H4	-0.333	1.487
H5	-0.897	-1.344
H6	1.485	-0.851

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.4087	1.2889	1.0861	2.0086	1.9762
O2	1.4087		2.4456	2.0377	0.9835	2.6548
N3	1.2889	2.4456		2.0709	2.6231	1.0341
H4	1.0861	2.0377	2.0709		2.8866	2.9615
H5	2.0086	0.9835	2.6231	2.8866		2.4319
H6	1.9762	2.6548	1.0341	2.9615	2.4319

picture of hydroxymethylimine state 1 conformation 3

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	112.996	C1	N3	H6	116.150
O2	C1	N3	130.024	O2	C1	H4	108.835
N3	C1	H4	121.140

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.191
2	O	-0.367
3	N	-0.158
4	H	0.164
5	H	0.339
6	H	0.213

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

	x	y	z	Total
	-0.546	-2.261	0.000	2.326
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.251	-2.545	0.000
y	-2.545	-13.012	0.000
z	0.000	0.000	-19.142

Traceless
	x	y	z
x	-8.174	-2.545	0.000
y	-2.545	8.685	0.000
z	0.000	0.000	-0.511

Polar
3z²-r²	-1.022
x²-y²	-11.239
xy	-2.545
xz	0.000
yz	0.000

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

	x	y	z
x	4.631	-0.078	0.000
y	-0.078	3.730	0.000
z	0.000	0.000	1.818

<r²> (average value of r²) Å²

<r²>	36.978
(<r²>)^1/2	6.081