	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/6-31G

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 HSEh1PBE/6-31G

	hartrees
Energy at 0K	-169.614966
Energy at 298.15K	-169.618944
HF Energy	-169.614966
Nuclear repulsion energy	70.144573

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/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3734	3572	40.69
2	A'	3534	3381	5.87
3	A'	3076	2943	67.73
4	A'	1798	1720	169.29
5	A'	1448	1385	9.92
6	A'	1294	1237	159.57
7	A'	1184	1132	32.39
8	A'	1013	969	295.15
9	A'	623	596	2.99
10	A"	1075	1028	4.67
11	A"	844	807	93.27
12	A"	387	370	105.20

Unscaled Zero Point Vibrational Energy (zpe) 10003.5 cm^-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 9569.3 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/6-31G

A	B	C
2.60438	0.36272	0.31838

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

Geometric Data calculated at HSEh1PBE/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.388
O2	-1.009	-0.543
N3	1.203	-0.005
H4	-0.349	1.428
H5	-1.889	-0.128
H6	1.888	0.751

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3732	1.2661	1.0964	1.9579	1.9228
O2	1.3732		2.2769	2.0779	0.9724	3.1733
N3	1.2661	2.2769		2.1129	3.0944	1.0205
H4	1.0964	2.0779	2.1129		2.1883	2.3376
H5	1.9579	0.9724	3.0944	2.1883		3.8778
H6	1.9228	3.1733	1.0205	2.3376	3.8778

picture of hydroxymethylimine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	112.041	C1	N3	H6	114.033
O2	C1	N3	119.185	O2	C1	H4	114.113
N3	C1	H4	126.702

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31G Charges (e)

Number	Element	Mulliken
1	C	0.193
2	O	-0.547
3	N	-0.472
4	H	0.151
5	H	0.390
6	H	0.285

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

	x	y	z	Total
	-1.946	3.770	0.000	4.242
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-12.885	1.510	0.000
y	1.510	-18.433	0.000
z	0.000	0.000	-18.680

Traceless
	x	y	z
x	5.671	1.510	0.000
y	1.510	-2.651	0.000
z	0.000	0.000	-3.020

Polar
3z²-r²	-6.041
x²-y²	5.548
xy	1.510
xz	0.000
yz	0.000

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

	x	y	z
x	4.991	0.029	0.000
y	0.029	2.753	0.000
z	0.000	0.000	1.195

<r²> (average value of r²) Å²

<r²>	41.830
(<r²>)^1/2	6.468

Conformer 2 (CS OH down)

Jump to S1C1 S1C3

Energy calculated at HSEh1PBE/6-31G

	hartrees
Energy at 0K	-169.627653
Energy at 298.15K	-169.631813
HF Energy	-169.627653
Nuclear repulsion energy	70.482149

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/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3637	3479	28.68
2	A'	3550	3396	5.58
3	A'	3191	3052	30.94
4	A'	1750	1674	210.98
5	A'	1412	1351	20.31
6	A'	1385	1325	23.05
7	A'	1172	1122	113.95
8	A'	1037	992	204.77
9	A'	581	555	58.05
10	A"	1080	1033	0.58
11	A"	843	806	58.34
12	A"	662	633	269.39

Unscaled Zero Point Vibrational Energy (zpe) 10148.8 cm^-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 9708.3 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/6-31G

A	B	C
2.32601	0.37647	0.32403

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

Geometric Data calculated at HSEh1PBE/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.431
O2	-1.117	-0.350
N3	1.164	-0.080
H4	-0.287	1.481
H5	-0.857	-1.295
H6	1.935	0.587

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3632	1.2710	1.0884	1.9268	1.9411
O2	1.3632		2.2969	2.0106	0.9800	3.1926
N3	1.2710	2.2969		2.1308	2.3577	1.0192
H4	1.0884	2.0106	2.1308		2.8337	2.3949
H5	1.9268	0.9800	2.3577	2.8337		3.3664
H6	1.9411	3.1926	1.0192	2.3949	3.3664

picture of hydroxymethylimine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	109.545	C1	N3	H6	115.460
O2	C1	N3	121.338	O2	C1	H4	109.684
N3	C1	H4	128.978

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31G Charges (e)

Number	Element	Mulliken
1	C	0.224
2	O	-0.567
3	N	-0.533
4	H	0.187
5	H	0.397
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
	0.564	1.091	0.000	1.228
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-19.586	3.780	0.000
y	3.780	-13.863	0.000
z	0.000	0.000	-18.676

Traceless
	x	y	z
x	-3.317	3.780	0.000
y	3.780	5.269	0.000
z	0.000	0.000	-1.952

Polar
3z²-r²	-3.904
x²-y²	-5.724
xy	3.780
xz	0.000
yz	0.000

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

	x	y	z
x	4.366	0.116	0.000
y	0.116	3.162	0.000
z	0.000	0.000	1.186

<r²> (average value of r²) Å²

<r²>	41.232
(<r²>)^1/2	6.421

Conformer 3 (CS CH up)

Jump to S1C1 S1C2

Energy calculated at HSEh1PBE/6-31G

	hartrees
Energy at 0K	-169.621514
Energy at 298.15K	-169.625583
HF Energy	-169.621514
Nuclear repulsion energy	69.823436

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/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3663	3504	14.01
2	A'	3455	3305	10.78
3	A'	3274	3132	9.03
4	A'	1738	1662	208.60
5	A'	1429	1367	0.07
6	A'	1312	1255	16.73
7	A'	1090	1043	314.81
8	A'	1047	1001	84.15
9	A'	573	548	36.05
10	A"	1096	1049	99.93
11	A"	859	821	67.93
12	A"	526	503	135.47

Unscaled Zero Point Vibrational Energy (zpe) 10030.9 cm^-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 9595.6 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/6-31G

A	B	C
2.23700	0.36346	0.31266

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

Geometric Data calculated at HSEh1PBE/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.443
O2	-1.114	-0.374
N3	1.236	0.147
H4	-0.322	1.477
H5	-0.893	-1.326
H6	1.477	-0.850

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3811	1.2706	1.0827	1.9808	1.9627
O2	1.3811		2.4070	2.0127	0.9774	2.6343
N3	1.2706	2.4070		2.0475	2.5886	1.0263
H4	1.0827	2.0127	2.0475		2.8597	2.9407
H5	1.9808	0.9774	2.5886	2.8597		2.4167
H6	1.9627	2.6343	1.0263	2.9407	2.4167

picture of hydroxymethylimine state 1 conformation 3

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	113.141	C1	N3	H6	117.010
O2	C1	N3	130.336	O2	C1	H4	108.950
N3	C1	H4	120.714

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31G Charges (e)

Number	Element	Mulliken
1	C	0.192
2	O	-0.564
3	N	-0.489
4	H	0.212
5	H	0.379
6	H	0.270

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

	x	y	z	Total
	-0.599	-2.328	0.000	2.404
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-23.524	-2.315	0.000
y	-2.315	-12.813	0.000
z	0.000	0.000	-18.697

Traceless
	x	y	z
x	-7.769	-2.315	0.000
y	-2.315	8.297	0.000
z	0.000	0.000	-0.528

Polar
3z²-r²	-1.057
x²-y²	-10.711
xy	-2.315
xz	0.000
yz	0.000

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

	x	y	z
x	4.184	-0.125	0.000
y	-0.125	3.353	0.000
z	0.000	0.000	1.236

<r²> (average value of r²) Å²

<r²>	42.264
(<r²>)^1/2	6.501