	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/cc-pVTZ

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/cc-pVTZ

	hartrees
Energy at 0K	-169.756978
Energy at 298.15K	-169.760998
HF Energy	-169.756978
Nuclear repulsion energy	71.128909

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3888	3736	80.36
2	A'	3565	3427	10.02
3	A'	3039	2921	62.84
4	A'	1786	1717	205.89
5	A'	1423	1368	17.18
6	A'	1337	1285	172.23
7	A'	1198	1151	33.92
8	A'	1069	1028	214.34
9	A'	622	598	1.42
10	A"	1048	1007	3.36
11	A"	833	801	62.36
12	A"	413	397	64.68

Unscaled Zero Point Vibrational Energy (zpe) 10110.8 cm^-1
Scaled (by 0.9611) Zero Point Vibrational Energy (zpe) 9717.5 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/cc-pVTZ

A	B	C
2.67251	0.37319	0.32746

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

Geometric Data calculated at HSEh1PBE/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.371
O2	-0.999	-0.532
N3	1.193	-0.014
H4	-0.339	1.414
H5	-1.842	-0.075
H6	1.818	0.784

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3464	1.2538	1.0965	1.8952	1.8648
O2	1.3464		2.2525	2.0542	0.9589	3.1094
N3	1.2538	2.2525		2.0945	3.0359	1.0136
H4	1.0965	2.0542	2.0945		2.1152	2.2479
H5	1.8952	0.9589	3.0359	2.1152		3.7599
H6	1.8648	3.1094	1.0136	2.2479	3.7599

picture of hydroxymethylimine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	109.446	C1	N3	H6	110.207
O2	C1	N3	120.013	O2	C1	H4	114.081
N3	C1	H4	125.905

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.091
2	O	-0.199
3	N	-0.255
4	H	0.027
5	H	0.198
6	H	0.138

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

	x	y	z	Total
	-2.084	3.059	0.000	3.701
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-13.937	1.225	0.000
y	1.225	-17.787	0.000
z	0.000	0.000	-18.720

Traceless
	x	y	z
x	4.316	1.225	0.000
y	1.225	-1.458	0.000
z	0.000	0.000	-2.858

Polar
3z²-r²	-5.715
x²-y²	3.850
xy	1.225
xz	0.000
yz	0.000

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

	x	y	z
x	5.095	-0.009	0.000
y	-0.009	3.335	0.000
z	0.000	0.000	2.233

<r²> (average value of r²) Å²

<r²>	40.974
(<r²>)^1/2	6.401

Conformer 2 (CS OH down)

Jump to S1C1 S1C3

Energy calculated at HSEh1PBE/cc-pVTZ

	hartrees
Energy at 0K	-169.765894
Energy at 298.15K	-169.770064
HF Energy	-169.765894
Nuclear repulsion energy	71.482383

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3775	3628	51.17
2	A'	3566	3428	8.92
3	A'	3115	2994	32.48
4	A'	1757	1688	272.40
5	A'	1403	1349	26.04
6	A'	1380	1326	0.70
7	A'	1196	1150	113.02
8	A'	1081	1039	168.08
9	A'	591	568	50.42
10	A"	1061	1020	0.28
11	A"	837	804	28.94
12	A"	637	612	171.50

Unscaled Zero Point Vibrational Energy (zpe) 10199.2 cm^-1
Scaled (by 0.9611) Zero Point Vibrational Energy (zpe) 9802.4 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 HSEh1PBE/cc-pVTZ

A	B	C
2.39891	0.38726	0.33344

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

Geometric Data calculated at HSEh1PBE/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.414
O2	-1.107	-0.336
N3	1.152	-0.091
H4	-0.259	1.474
H5	-0.814	-1.257
H6	1.867	0.626

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3373	1.2578	1.0912	1.8589	1.8791
O2	1.3373		2.2720	1.9990	0.9667	3.1260
N3	1.2578	2.2720		2.1074	2.2853	1.0134
H4	1.0912	1.9990	2.1074		2.7871	2.2889
H5	1.8589	0.9667	2.2853	2.7871		3.2764
H6	1.8791	3.1260	1.0134	2.2889	3.2764

picture of hydroxymethylimine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	106.465	C1	N3	H6	111.204
O2	C1	N3	122.180	O2	C1	H4	110.391
N3	C1	H4	127.429

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.109
2	O	-0.242
3	N	-0.302
4	H	0.077
5	H	0.216
6	H	0.143

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

	x	y	z	Total
	-0.028	0.962	0.000	0.962
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-19.335	3.207	0.000
y	3.207	-14.136	0.000
z	0.000	0.000	-18.731

Traceless
	x	y	z
x	-2.901	3.207	0.000
y	3.207	4.897	0.000
z	0.000	0.000	-1.996

Polar
3z²-r²	-3.992
x²-y²	-5.199
xy	3.207
xz	0.000
yz	0.000

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

	x	y	z
x	4.653	0.070	0.000
y	0.070	3.663	0.000
z	0.000	0.000	2.238

<r²> (average value of r²) Å²

<r²>	40.311
(<r²>)^1/2	6.349

Conformer 3 (CS CH up)

Jump to S1C1 S1C2

Energy calculated at HSEh1PBE/cc-pVTZ

	hartrees
Energy at 0K	-169.760421
Energy at 298.15K	-169.764529
HF Energy	-169.760421
Nuclear repulsion energy	71.099220

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3812	3663	35.73
2	A'	3475	3340	6.81
3	A'	3166	3043	11.86
4	A'	1757	1688	275.16
5	A'	1407	1352	1.59
6	A'	1358	1305	31.19
7	A'	1129	1085	280.71
8	A'	1095	1053	26.06
9	A'	594	571	33.27
10	A"	1078	1036	63.68
11	A"	860	826	56.11
12	A"	529	509	69.35

Unscaled Zero Point Vibrational Energy (zpe) 10129.7 cm^-1
Scaled (by 0.9611) Zero Point Vibrational Energy (zpe) 9735.6 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/cc-pVTZ

A	B	C
2.26146	0.38158	0.32649

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

Geometric Data calculated at HSEh1PBE/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.437
O2	-1.095	-0.350
N3	1.217	0.122
H4	-0.299	1.483
H5	-0.822	-1.274
H6	1.362	-0.887

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3485	1.2568	1.0876	1.8987	1.9004
O2	1.3485		2.3590	1.9982	0.9637	2.5151
N3	1.2568	2.3590		2.0373	2.4708	1.0200
H4	1.0876	1.9982	2.0373		2.8064	2.8950
H5	1.8987	0.9637	2.4708	2.8064		2.2182
H6	1.9004	2.5151	1.0200	2.8950	2.2182

picture of hydroxymethylimine state 1 conformation 3

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	109.282	C1	N3	H6	112.753
O2	C1	N3	129.736	O2	C1	H4	109.754
N3	C1	H4	120.510

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.107
2	O	-0.244
3	N	-0.307
4	H	0.128
5	H	0.197
6	H	0.119

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

	x	y	z	Total
	-1.019	-1.792	0.000	2.061
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.704	-1.878	0.000
y	-1.878	-13.077	0.000
z	0.000	0.000	-18.695

Traceless
	x	y	z
x	-6.817	-1.878	0.000
y	-1.878	7.622	0.000
z	0.000	0.000	-0.805

Polar
3z²-r²	-1.610
x²-y²	-9.626
xy	-1.878
xz	0.000
yz	0.000

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

	x	y	z
x	4.470	-0.116	0.000
y	-0.116	3.803	0.000
z	0.000	0.000	2.261

<r²> (average value of r²) Å²

<r²>	40.753
(<r²>)^1/2	6.384