	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/aug-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/aug-cc-pVTZ

	hartrees
Energy at 0K	-169.762056
Energy at 298.15K	-169.766082
HF Energy	-169.762056
Nuclear repulsion energy	71.121023

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/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3879	3731	86.37
2	A'	3568	3431	15.34
3	A'	3047	2931	52.14
4	A'	1776	1708	231.90
5	A'	1417	1363	15.93
6	A'	1333	1282	177.60
7	A'	1194	1148	29.36
8	A'	1065	1024	215.96
9	A'	622	598	1.50
10	A"	1043	1003	1.97
11	A"	831	800	66.25
12	A"	422	406	64.63

Unscaled Zero Point Vibrational Energy (zpe) 10097.6 cm^-1
Scaled (by 0.9618) Zero Point Vibrational Energy (zpe) 9711.9 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/aug-cc-pVTZ

A	B	C
2.67257	0.37313	0.32741

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

Geometric Data calculated at HSEh1PBE/aug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.372
O2	-0.999	-0.530
N3	1.193	-0.015
H4	-0.336	1.415
H5	-1.845	-0.077
H6	1.824	0.778

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3462	1.2541	1.0957	1.8987	1.8684
O2	1.3462		2.2519	2.0551	0.9593	3.1114
N3	1.2541	2.2519		2.0934	3.0384	1.0133
H4	1.0957	2.0551	2.0934		2.1221	2.2516
H5	1.8987	0.9593	3.0384	2.1221		3.7670
H6	1.8684	3.1114	1.0133	2.2516	3.7670

picture of hydroxymethylimine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	109.746	C1	N3	H6	110.528
O2	C1	N3	119.951	O2	C1	H4	114.225
N3	C1	H4	125.824

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.002
2	O	-0.256
3	N	-0.454
4	H	0.408
5	H	0.168
6	H	0.133

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

	x	y	z	Total
	-2.093	3.079	0.000	3.723
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-14.264	1.217	0.000
y	1.217	-18.134	0.000
z	0.000	0.000	-19.076

Traceless
	x	y	z
x	4.342	1.217	0.000
y	1.217	-1.465	0.000
z	0.000	0.000	-2.877

Polar
3z²-r²	-5.754
x²-y²	3.871
xy	1.217
xz	0.000
yz	0.000

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

	x	y	z
x	5.603	-0.018	0.000
y	-0.018	3.892	0.000
z	0.000	0.000	2.978

<r²> (average value of r²) Å²

<r²>	41.202
(<r²>)^1/2	6.419

Conformer 2 (CS OH down)

Jump to S1C1 S1C3

Energy calculated at HSEh1PBE/aug-cc-pVTZ

	hartrees
Energy at 0K	-169.770396
Energy at 298.15K	-169.774560
HF Energy	-169.770396
Nuclear repulsion energy	71.463348

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/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3769	3625	55.13
2	A'	3568	3431	13.04
3	A'	3121	3002	26.35
4	A'	1746	1679	299.47
5	A'	1398	1344	22.15
6	A'	1375	1322	1.37
7	A'	1193	1148	115.41
8	A'	1078	1037	167.46
9	A'	592	569	49.14
10	A"	1057	1017	0.70
11	A"	834	802	31.37
12	A"	630	606	166.76

Unscaled Zero Point Vibrational Energy (zpe) 10180.1 cm^-1
Scaled (by 0.9618) Zero Point Vibrational Energy (zpe) 9791.2 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/aug-cc-pVTZ

A	B	C
2.39832	0.38700	0.33323

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

Geometric Data calculated at HSEh1PBE/aug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.414
O2	-1.107	-0.335
N3	1.152	-0.092
H4	-0.255	1.475
H5	-0.821	-1.259
H6	1.871	0.622

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3372	1.2582	1.0907	1.8636	1.8823
O2	1.3372		2.2722	2.0006	0.9669	3.1282
N3	1.2582	2.2722		2.1058	2.2918	1.0132
H4	1.0907	2.0006	2.1058		2.7914	2.2907
H5	1.8636	0.9669	2.2918	2.7914		3.2835
H6	1.8823	3.1282	1.0132	2.2907	3.2835

picture of hydroxymethylimine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	106.860	C1	N3	H6	111.469
O2	C1	N3	122.169	O2	C1	H4	110.567
N3	C1	H4	127.264

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.035
2	O	-0.278
3	N	-0.469
4	H	0.472
5	H	0.194
6	H	0.116

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

	x	y	z	Total
	-0.058	0.997	0.000	0.999
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-19.706	3.251	0.000
y	3.251	-14.414	0.000
z	0.000	0.000	-19.068

Traceless
	x	y	z
x	-2.965	3.251	0.000
y	3.251	4.973	0.000
z	0.000	0.000	-2.007

Polar
3z²-r²	-4.015
x²-y²	-5.292
xy	3.251
xz	0.000
yz	0.000

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

	x	y	z
x	5.188	0.046	0.000
y	0.046	4.146	-0.000
z	0.000	-0.000	2.965

<r²> (average value of r²) Å²

<r²>	40.543
(<r²>)^1/2	6.367

Conformer 3 (CS CH up)

Jump to S1C1 S1C2

Energy calculated at HSEh1PBE/aug-cc-pVTZ

	hartrees
Energy at 0K	-169.764565
Energy at 298.15K	-169.768664
HF Energy	-169.764565
Nuclear repulsion energy	71.074369

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/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3808	3662	40.78
2	A'	3481	3348	9.01
3	A'	3169	3048	9.81
4	A'	1748	1681	295.63
5	A'	1405	1352	1.52
6	A'	1350	1299	33.73
7	A'	1126	1083	285.52
8	A'	1088	1047	22.65
9	A'	592	570	31.01
10	A"	1073	1032	61.26
11	A"	856	823	54.26
12	A"	523	503	67.79

Unscaled Zero Point Vibrational Energy (zpe) 10109.8 cm^-1
Scaled (by 0.9618) Zero Point Vibrational Energy (zpe) 9723.6 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/aug-cc-pVTZ

A	B	C
2.25900	0.38129	0.32623

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

Geometric Data calculated at HSEh1PBE/aug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.438
O2	-1.095	-0.350
N3	1.217	0.122
H4	-0.299	1.483
H5	-0.828	-1.276
H6	1.369	-0.886

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3489	1.2570	1.0873	1.9033	1.9048
O2	1.3489		2.3590	1.9985	0.9637	2.5218
N3	1.2570	2.3590		2.0375	2.4764	1.0194
H4	1.0873	1.9985	2.0375		2.8094	2.8980
H5	1.9033	0.9637	2.4764	2.8094		2.2313
H6	1.9048	2.5218	1.0194	2.8980	2.2313

picture of hydroxymethylimine state 1 conformation 3

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	109.648	C1	N3	H6	113.187
O2	C1	N3	129.687	O2	C1	H4	109.774
N3	C1	H4	120.539

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.045
2	O	-0.271
3	N	-0.443
4	H	0.483
5	H	0.151
6	H	0.125

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

	x	y	z	Total
	-1.036	-1.754	0.000	2.037
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-23.072	-1.971	0.000
y	-1.971	-13.266	0.000
z	0.000	0.000	-19.017

Traceless
	x	y	z
x	-6.931	-1.971	0.000
y	-1.971	7.778	0.000
z	0.000	0.000	-0.848

Polar
3z²-r²	-1.695
x²-y²	-9.806
xy	-1.971
xz	0.000
yz	0.000

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

	x	y	z
x	5.085	-0.014	0.000
y	-0.014	4.207	0.000
z	0.000	0.000	2.951

<r²> (average value of r²) Å²

<r²>	40.972
(<r²>)^1/2	6.401