	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: PBEPBEultrafine/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 PBEPBEultrafine/6-31G*

	hartrees
Energy at 0K	-169.663641
Energy at 298.15K	-169.667592
HF Energy	-169.663641
Nuclear repulsion energy	70.191115

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 PBEPBEultrafine/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3659	3599	36.97
2	A'	3420	3364	0.92
3	A'	2942	2894	83.74
4	A'	1734	1705	167.80
5	A'	1402	1379	13.94
6	A'	1313	1291	150.02
7	A'	1180	1161	50.89
8	A'	1043	1026	206.01
9	A'	601	591	1.73
10	A"	995	978	5.15
11	A"	806	793	68.03
12	A"	403	396	60.43

Unscaled Zero Point Vibrational Energy (zpe) 9749.1 cm^-1
Scaled (by 0.9835) Zero Point Vibrational Energy (zpe) 9588.2 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 PBEPBEultrafine/6-31G*

A	B	C
2.55389	0.36582	0.31999

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

Geometric Data calculated at PBEPBEultrafine/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.380
O2	-1.010	-0.536
N3	1.208	-0.024
H4	-0.349	1.434
H5	-1.859	-0.050
H6	1.836	0.790

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3639	1.2735	1.1103	1.9078	1.8811
O2	1.3639		2.2761	2.0783	0.9776	3.1399
N3	1.2735	2.2761		2.1331	3.0663	1.0284
H4	1.1103	2.0783	2.1331		2.1173	2.2779
H5	1.9078	0.9776	3.0663	2.1173		3.7889
H6	1.8811	3.1399	1.0284	2.2779	3.7889

picture of hydroxymethylimine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	107.996	C1	N3	H6	109.141
O2	C1	N3	119.276	O2	C1	H4	113.889
N3	C1	H4	126.835

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.193
2	O	-0.492
3	N	-0.517
4	H	0.120
5	H	0.402
6	H	0.292

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

	x	y	z	Total
	-2.048	3.034	0.000	3.661
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-13.575	1.248	0.000
y	1.248	-17.751	0.000
z	0.000	0.000	-18.543

Traceless
	x	y	z
x	4.572	1.248	0.000
y	1.248	-1.693	0.000
z	0.000	0.000	-2.880

Polar
3z²-r²	-5.759
x²-y²	4.177
xy	1.248
xz	0.000
yz	0.000

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

	x	y	z
x	5.022	0.044	0.000
y	0.044	2.995	0.000
z	0.000	0.000	1.483

<r²> (average value of r²) Å²

<r²>	41.556
(<r²>)^1/2	6.446

Conformer 2 (CS OH down)

Jump to S1C1 S1C3

Energy calculated at PBEPBEultrafine/6-31G*

	hartrees
Energy at 0K	-169.673996
Energy at 298.15K	-169.678111
HF Energy	-169.673996
Nuclear repulsion energy	70.550953

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 PBEPBEultrafine/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3531	3473	21.09
2	A'	3420	3363	0.56
3	A'	3043	2993	44.25
4	A'	1702	1674	226.13
5	A'	1371	1348	27.49
6	A'	1358	1335	2.02
7	A'	1171	1152	96.57
8	A'	1057	1040	151.26
9	A'	569	559	48.78
10	A"	1007	990	0.89
11	A"	806	793	21.09
12	A"	651	640	186.86

Unscaled Zero Point Vibrational Energy (zpe) 9843.1 cm^-1
Scaled (by 0.9835) Zero Point Vibrational Energy (zpe) 9680.7 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 PBEPBEultrafine/6-31G*

A	B	C
2.31783	0.37873	0.32554

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

Geometric Data calculated at PBEPBEultrafine/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.422
O2	-1.122	-0.335
N3	1.166	-0.101
H4	-0.275	1.491
H5	-0.799	-1.267
H6	1.887	0.632

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3532	1.2781	1.1036	1.8684	1.8989
O2	1.3532		2.2999	2.0124	0.9872	3.1606
N3	1.2781	2.2999		2.1473	2.2844	1.0284
H4	1.1036	2.0124	2.1473		2.8073	2.3266
H5	1.8684	0.9872	2.2844	2.8073		3.2892
H6	1.8989	3.1606	1.0284	2.3266	3.2892

picture of hydroxymethylimine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	104.862	C1	N3	H6	110.370
O2	C1	N3	121.837	O2	C1	H4	109.572
N3	C1	H4	128.591

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.218
2	O	-0.504
3	N	-0.562
4	H	0.150
5	H	0.401
6	H	0.297

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

	x	y	z	Total
	0.055	0.870	0.000	0.872
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-19.055	3.250	0.000
y	3.250	-14.073	0.000
z	0.000	0.000	-18.542

Traceless
	x	y	z
x	-2.748	3.250	0.000
y	3.250	4.726	0.000
z	0.000	0.000	-1.978

Polar
3z²-r²	-3.956
x²-y²	-4.982
xy	3.250
xz	0.000
yz	0.000

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

	x	y	z
x	4.452	0.167	0.000
y	0.167	3.436	0.000
z	0.000	0.000	1.476

<r²> (average value of r²) Å²

<r²>	40.883
(<r²>)^1/2	6.394

Conformer 3 (CS CH up)

Jump to S1C1 S1C2

Energy calculated at PBEPBEultrafine/6-31G*

	hartrees
Energy at 0K	-169.668885
Energy at 298.15K	-169.672941
HF Energy	-169.668885
Nuclear repulsion energy	70.020063

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 PBEPBEultrafine/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3575	3516	9.85
2	A'	3320	3265	11.98
3	A'	3117	3066	14.58
4	A'	1699	1671	229.97
5	A'	1382	1359	0.36
6	A'	1332	1310	22.72
7	A'	1096	1077	237.61
8	A'	1066	1048	47.28
9	A'	571	561	32.34
10	A"	1038	1020	71.18
11	A"	814	800	43.64
12	A"	551	542	75.39

Unscaled Zero Point Vibrational Energy (zpe) 9779.5 cm^-1
Scaled (by 0.9835) Zero Point Vibrational Energy (zpe) 9618.2 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 PBEPBEultrafine/6-31G*

A	B	C
2.24568	0.36716	0.31556

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

Geometric Data calculated at PBEPBEultrafine/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.435
O2	-1.116	-0.354
N3	1.240	0.131
H4	-0.308	1.490
H5	-0.826	-1.294
H6	1.386	-0.894

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3673	1.2766	1.0985	1.9160	1.9208
O2	1.3673		2.4058	2.0132	0.9835	2.5605
N3	1.2766	2.4058		2.0595	2.5094	1.0357
H4	1.0985	2.0132	2.0595		2.8311	2.9247
H5	1.9160	0.9835	2.5094	2.8311		2.2480
H6	1.9208	2.5605	1.0357	2.9247	2.2480

picture of hydroxymethylimine state 1 conformation 3

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	108.071	C1	N3	H6	111.918
O2	C1	N3	130.957	O2	C1	H4	108.979
N3	C1	H4	120.065

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.178
2	O	-0.497
3	N	-0.512
4	H	0.176
5	H	0.387
6	H	0.268

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

	x	y	z	Total
	-0.968	-1.951	0.000	2.178
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.439	-1.810	0.000
y	-1.810	-13.039	0.000
z	0.000	0.000	-18.555

Traceless
	x	y	z
x	-6.642	-1.810	0.000
y	-1.810	7.458	0.000
z	0.000	0.000	-0.816

Polar
3z²-r²	-1.632
x²-y²	-9.400
xy	-1.810
xz	0.000
yz	0.000

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

	x	y	z
x	4.216	-0.124	0.000
y	-0.124	3.633	0.000
z	0.000	0.000	1.495

<r²> (average value of r²) Å²

<r²>	41.633
(<r²>)^1/2	6.452