	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/6-311G*

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/6-311G*

	hartrees
Energy at 0K	-169.723145
Energy at 298.15K	-169.727158
HF Energy	-169.723145
Nuclear repulsion energy	71.053025

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/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3868	3712	50.27
2	A'	3566	3422	2.85
3	A'	3036	2913	82.80
4	A'	1800	1727	201.56
5	A'	1455	1397	15.68
6	A'	1359	1304	181.32
7	A'	1216	1166	59.51
8	A'	1081	1037	215.45
9	A'	628	602	1.11
10	A"	1053	1011	6.82
11	A"	842	808	72.77
12	A"	403	387	82.14

Unscaled Zero Point Vibrational Energy (zpe) 10152.8 cm^-1
Scaled (by 0.9596) Zero Point Vibrational Energy (zpe) 9742.6 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 HSEh1PBE/6-311G*

A	B	C
2.66754	0.37236	0.32675

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

Geometric Data calculated at HSEh1PBE/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.371
O2	-0.999	-0.532
N3	1.195	-0.013
H4	-0.344	1.416
H5	-1.845	-0.079
H6	1.818	0.788

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3473	1.2553	1.0995	1.8991	1.8649
O2	1.3473		2.2550	2.0553	0.9594	3.1112
N3	1.2553	2.2550		2.0998	3.0407	1.0147
H4	1.0995	2.0553	2.0998		2.1185	2.2507
H5	1.8991	0.9594	3.0407	2.1185		3.7640
H6	1.8649	3.1112	1.0147	2.2507	3.7640

picture of hydroxymethylimine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	109.696	C1	N3	H6	110.026
O2	C1	N3	120.054	O2	C1	H4	113.900
N3	C1	H4	126.046

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-311G* Charges (e)

Number	Element	Mulliken
1	C	0.099
2	O	-0.462
3	N	-0.497
4	H	0.169
5	H	0.403
6	H	0.288

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

	x	y	z	Total
	-2.151	3.347	0.000	3.979
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-13.594	1.279	0.000
y	1.279	-17.872	0.000
z	0.000	0.000	-18.760

Traceless
	x	y	z
x	4.722	1.279	0.000
y	1.279	-1.695	0.000
z	0.000	0.000	-3.027

Polar
3z²-r²	-6.053
x²-y²	4.278
xy	1.279
xz	0.000
yz	0.000

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

	x	y	z
x	4.833	-0.019	0.000
y	-0.019	2.922	0.000
z	0.000	0.000	1.719

<r²> (average value of r²) Å²

<r²>	40.996
(<r²>)^1/2	6.403

Conformer 2 (CS OH down)

Jump to S1C1 S1C3

Energy calculated at HSEh1PBE/6-311G*

	hartrees
Energy at 0K	-169.734327
Energy at 298.15K	-169.738513
HF Energy	-169.734327
Nuclear repulsion energy	71.438698

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/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3757	3605	31.63
2	A'	3569	3424	2.71
3	A'	3128	3002	43.07
4	A'	1770	1699	281.31
5	A'	1422	1365	27.22
6	A'	1395	1339	1.69
7	A'	1223	1174	122.60
8	A'	1091	1047	174.76
9	A'	594	570	55.98
10	A"	1063	1020	0.17
11	A"	843	809	27.14
12	A"	668	641	220.80

Unscaled Zero Point Vibrational Energy (zpe) 10261.9 cm^-1
Scaled (by 0.9596) Zero Point Vibrational Energy (zpe) 9847.3 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/6-311G*

A	B	C
2.38955	0.38721	0.33321

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

Geometric Data calculated at HSEh1PBE/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.415
O2	-1.107	-0.334
N3	1.152	-0.094
H4	-0.267	1.475
H5	-0.817	-1.257
H6	1.872	0.621

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3367	1.2598	1.0931	1.8615	1.8833
O2	1.3367		2.2719	1.9947	0.9672	3.1282
N3	1.2598	2.2719		2.1160	2.2875	1.0144
H4	1.0931	1.9947	2.1160		2.7872	2.3035
H5	1.8615	0.9672	2.2875	2.7872		3.2803
H6	1.8833	3.1282	1.0144	2.3035	3.2803

picture of hydroxymethylimine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	106.696	C1	N3	H6	111.351
O2	C1	N3	122.051	O2	C1	H4	109.955
N3	C1	H4	127.994

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-311G* Charges (e)

Number	Element	Mulliken
1	C	0.129
2	O	-0.484
3	N	-0.553
4	H	0.207
5	H	0.402
6	H	0.298

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

	x	y	z	Total
	0.136	0.993	0.000	1.003
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-19.481	3.466	0.000
y	3.466	-13.900	0.000
z	0.000	0.000	-18.752

Traceless
	x	y	z
x	-3.155	3.466	0.000
y	3.466	5.216	0.000
z	0.000	0.000	-2.061

Polar
3z²-r²	-4.122
x²-y²	-5.581
xy	3.466
xz	0.000
yz	0.000

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

	x	y	z
x	4.327	0.065	0.000
y	0.065	3.327	0.000
z	0.000	0.000	1.704

<r²> (average value of r²) Å²

<r²>	40.325
(<r²>)^1/2	6.350

Conformer 3 (CS CH up)

Jump to S1C1 S1C2

Energy calculated at HSEh1PBE/6-311G*

	hartrees
Energy at 0K	-169.728227
Energy at 298.15K	-169.732346
HF Energy	-169.728227
Nuclear repulsion energy	70.972064

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/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3791	3638	18.04
2	A'	3472	3331	9.35
3	A'	3193	3064	16.34
4	A'	1767	1696	290.29
5	A'	1426	1368	0.63
6	A'	1369	1314	26.17
7	A'	1144	1098	298.00
8	A'	1101	1057	28.48
9	A'	598	574	38.48
10	A"	1086	1042	80.16
11	A"	860	825	61.46
12	A"	549	527	89.01

Unscaled Zero Point Vibrational Energy (zpe) 10177.4 cm^-1
Scaled (by 0.9596) Zero Point Vibrational Energy (zpe) 9766.2 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 HSEh1PBE/6-311G*

A	B	C
2.27544	0.37880	0.32474

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

Geometric Data calculated at HSEh1PBE/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.435
O2	-1.097	-0.351
N3	1.220	0.126
H4	-0.304	1.480
H5	-0.838	-1.280
H6	1.376	-0.883

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3493	1.2588	1.0884	1.9086	1.9055
O2	1.3493		2.3662	1.9947	0.9644	2.5299
N3	1.2588	2.3662		2.0388	2.4934	1.0216
H4	1.0884	1.9947	2.0388		2.8107	2.8996
H5	1.9086	0.9644	2.4934	2.8107		2.2499
H6	1.9055	2.5299	1.0216	2.8996	2.2499

picture of hydroxymethylimine state 1 conformation 3

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	110.045	C1	N3	H6	112.942
O2	C1	N3	130.224	O2	C1	H4	109.359
N3	C1	H4	120.416

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-311G* Charges (e)

Number	Element	Mulliken
1	C	0.116
2	O	-0.485
3	N	-0.519
4	H	0.237
5	H	0.387
6	H	0.264

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

	x	y	z	Total
	-0.959	-2.050	0.000	2.263
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-23.122	-1.940	0.000
y	-1.940	-12.811	0.000
z	0.000	0.000	-18.737

Traceless
	x	y	z
x	-7.348	-1.940	0.000
y	-1.940	8.118	0.000
z	0.000	0.000	-0.770

Polar
3z²-r²	-1.541
x²-y²	-10.311
xy	-1.940
xz	0.000
yz	0.000

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

	x	y	z
x	4.149	-0.146	0.000
y	-0.146	3.489	0.000
z	0.000	0.000	1.727

<r²> (average value of r²) Å²

<r²>	40.965
(<r²>)^1/2	6.400