	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: HSEh1PBE/STO-3G

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 HSEh1PBE/STO-3G

	hartrees
Energy at 0K	-167.428774
Energy at 298.15K	-167.432588
HF Energy	-167.428774
Nuclear repulsion energy	68.529982

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 HSEh1PBE/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3833	3385	10.10
2	A'	3563	3146	9.83
3	A'	3315	2927	4.68
4	A'	1843	1627	73.80
5	A'	1529	1350	30.23
6	A'	1416	1250	43.49
7	A'	1313	1159	54.06
8	A'	1146	1012	117.52
9	A'	570	504	1.34
10	A"	1062	938	3.84
11	A"	804	710	36.27
12	A"	393	347	31.06

Unscaled Zero Point Vibrational Energy (zpe) 10392.2 cm^-1
Scaled (by 0.8831) Zero Point Vibrational Energy (zpe) 9177.3 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 HSEh1PBE/STO-3G

A	B	C
2.33142	0.35411	0.30742

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

Geometric Data calculated at HSEh1PBE/STO-3G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.399
O2	-1.031	-0.550
N3	1.231	-0.044
H4	-0.332	1.462
H5	-1.875	0.021
H6	1.839	0.834

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.4023	1.3089	1.1132	1.9124	1.8893
O2	1.4023		2.3188	2.1307	1.0184	3.1866
N3	1.3089	2.3188		2.1710	3.1066	1.0680
H4	1.1132	2.1307	2.1710		2.1113	2.2594
H5	1.9124	1.0184	3.1066	2.1113		3.8012
H6	1.8893	3.1866	1.0680	2.2594	3.8012

picture of hydroxymethylimine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	103.238	C1	N3	H6	104.826
O2	C1	N3	117.536	O2	C1	H4	115.300
N3	C1	H4	127.165

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/STO-3G Charges (e)

Number	Element	Mulliken
1	C	0.084
2	O	-0.206
3	N	-0.308
4	H	0.069
5	H	0.207
6	H	0.154

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

	x	y	z	Total
	-1.910	2.875	0.000	3.452
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-13.942	0.956	0.000
y	0.956	-16.125	0.000
z	0.000	0.000	-16.599

Traceless
	x	y	z
x	2.420	0.956	0.000
y	0.956	-0.855	0.000
z	0.000	0.000	-1.565

Polar
3z²-r²	-3.130
x²-y²	2.183
xy	0.956
xz	0.000
yz	0.000

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

	x	y	z
x	3.615	0.198	0.000
y	0.198	1.512	0.000
z	0.000	0.000	0.423

<r²> (average value of r²) Å²

<r²>	42.076
(<r²>)^1/2	6.487

Conformer 2 (CS OH down)

Jump to S1C1 S1C3

Energy calculated at HSEh1PBE/STO-3G

	hartrees
Energy at 0K	-167.440065
Energy at 298.15K	-167.444070
HF Energy	-167.440065
Nuclear repulsion energy	69.070051

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 HSEh1PBE/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3784	3342	11.49
2	A'	3571	3154	5.91
3	A'	3397	3000	0.22
4	A'	1815	1602	110.79
5	A'	1552	1370	15.20
6	A'	1438	1270	19.05
7	A'	1257	1110	16.43
8	A'	1158	1022	92.10
9	A'	532	469	32.83
10	A"	1077	951	0.85
11	A"	820	724	50.78
12	A"	687	607	92.38

Unscaled Zero Point Vibrational Energy (zpe) 10543.0 cm^-1
Scaled (by 0.8831) Zero Point Vibrational Energy (zpe) 9310.5 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 HSEh1PBE/STO-3G

A	B	C
2.13360	0.36923	0.31476

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

Geometric Data calculated at HSEh1PBE/STO-3G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.447
O2	-1.144	-0.344
N3	1.180	-0.120
H4	-0.268	1.522
H5	-0.736	-1.282
H6	1.892	0.674

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3905	1.3092	1.1087	1.8786	1.9055
O2	1.3905		2.3347	2.0620	1.0220	3.2017
N3	1.3092	2.3347		2.1895	2.2412	1.0660
H4	1.1087	2.0620	2.1895		2.8430	2.3204
H5	1.8786	1.0220	2.2412	2.8430		3.2758
H6	1.9055	3.2017	1.0660	2.3204	3.2758

picture of hydroxymethylimine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	101.183	C1	N3	H6	106.242
O2	C1	N3	119.691	O2	C1	H4	110.692
N3	C1	H4	129.617

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/STO-3G Charges (e)

Number	Element	Mulliken
1	C	0.087
2	O	-0.215
3	N	-0.337
4	H	0.087
5	H	0.221
6	H	0.156

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

	x	y	z	Total
	-0.066	0.858	0.000	0.861
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-18.128	2.686	0.000
y	2.686	-13.370	0.000
z	0.000	0.000	-16.592

Traceless
	x	y	z
x	-3.146	2.686	0.000
y	2.686	3.989	0.000
z	0.000	0.000	-0.843

Polar
3z²-r²	-1.686
x²-y²	-4.757
xy	2.686
xz	0.000
yz	0.000

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

	x	y	z
x	2.894	0.294	0.000
y	0.294	2.022	0.000
z	0.000	0.000	0.424

<r²> (average value of r²) Å²

<r²>	41.079
(<r²>)^1/2	6.409

Conformer 3 (CS CH up)

Jump to S1C1 S1C2

Energy calculated at HSEh1PBE/STO-3G

	hartrees
Energy at 0K	-167.436436
Energy at 298.15K	-167.440398
HF Energy	-167.436436
Nuclear repulsion energy	68.599667

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 HSEh1PBE/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3778	3336	19.96
2	A'	3484	3076	30.62
3	A'	3461	3057	3.78
4	A'	1799	1589	85.22
5	A'	1532	1353	10.93
6	A'	1487	1313	9.38
7	A'	1260	1112	67.72
8	A'	1143	1009	58.30
9	A'	556	491	31.83
10	A"	1143	1009	44.76
11	A"	808	714	7.25
12	A"	573	506	70.30

Unscaled Zero Point Vibrational Energy (zpe) 10510.8 cm^-1
Scaled (by 0.8831) Zero Point Vibrational Energy (zpe) 9282.1 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 HSEh1PBE/STO-3G

A	B	C
2.12632	0.35545	0.30454

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

Geometric Data calculated at HSEh1PBE/STO-3G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.452
O2	-1.141	-0.358
N3	1.268	0.126
H4	-0.292	1.518
H5	-0.756	-1.305
H6	1.298	-0.948

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3992	1.3092	1.1051	1.9135	1.9091
O2	1.3992		2.4571	2.0594	1.0225	2.5091
N3	1.3092	2.4571		2.0903	2.4796	1.0746
H4	1.1051	2.0594	2.0903		2.8616	2.9339
H5	1.9135	1.0225	2.4796	2.8616		2.0852
H6	1.9091	2.5091	1.0746	2.9339	2.0852

picture of hydroxymethylimine state 1 conformation 3

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	103.292	C1	N3	H6	106.004
O2	C1	N3	130.211	O2	C1	H4	110.084
N3	C1	H4	119.705

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/STO-3G Charges (e)

Number	Element	Mulliken
1	C	0.082
2	O	-0.209
3	N	-0.307
4	H	0.102
5	H	0.201
6	H	0.132

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

	x	y	z	Total
	-1.076	-1.727	0.000	2.035
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.304	-1.594	0.000
y	-1.594	-12.737	0.000
z	0.000	0.000	-16.622

Traceless
	x	y	z
x	-6.624	-1.594	0.000
y	-1.594	6.226	0.000
z	0.000	0.000	0.398

Polar
3z²-r²	0.797
x²-y²	-8.567
xy	-1.594
xz	0.000
yz	0.000

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

	x	y	z
x	2.520	-0.162	0.000
y	-0.162	2.302	0.000
z	0.000	0.000	0.465

<r²> (average value of r²) Å²

<r²>	41.829
(<r²>)^1/2	6.468