	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	-169.736092
Energy at 298.15K	-169.740101
HF Energy	-169.736092
Nuclear repulsion energy	71.061787

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'	3905	3751	79.13
2	A'	3569	3428	7.70
3	A'	3032	2912	71.19
4	A'	1794	1723	203.67
5	A'	1437	1380	14.86
6	A'	1345	1292	173.80
7	A'	1201	1154	43.63
8	A'	1075	1032	215.18
9	A'	625	600	0.97
10	A"	1053	1012	4.12
11	A"	837	804	64.04
12	A"	398	382	70.66

Unscaled Zero Point Vibrational Energy (zpe) 10136.1 cm^-1
Scaled (by 0.9604) Zero Point Vibrational Energy (zpe) 9734.7 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
2.65896	0.37278	0.32694

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	0.372
O2	-1.000	-0.532
N3	1.195	-0.015
H4	-0.342	1.416
H5	-1.840	-0.070
H6	1.816	0.788

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3476	1.2557	1.0990	1.8918	1.8631
O2	1.3476		2.2545	2.0562	0.9587	3.1098
N3	1.2557	2.2545		2.0997	3.0347	1.0152
H4	1.0990	2.0562	2.0997		2.1097	2.2475
H5	1.8918	0.9587	3.0347	2.1097		3.7549
H6	1.8631	3.1098	1.0152	2.2475	3.7549

picture of hydroxymethylimine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	109.060	C1	N3	H6	109.809
O2	C1	N3	119.959	O2	C1	H4	113.984
N3	C1	H4	126.058

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.142
2	O	-0.282
3	N	-0.360
4	H	0.078
5	H	0.247
6	H	0.175

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

	x	y	z	Total
	-2.078	3.198	0.000	3.814
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-13.823	1.220	0.000
y	1.220	-17.739	0.000
z	0.000	0.000	-18.597

Traceless
	x	y	z
x	4.345	1.220	0.000
y	1.220	-1.529	0.000
z	0.000	0.000	-2.816

Polar
3z²-r²	-5.632
x²-y²	3.916
xy	1.220
xz	0.000
yz	0.000

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

	x	y	z
x	4.879	-0.019	0.000
y	-0.019	2.983	0.000
z	0.000	0.000	1.806

<r²> (average value of r²) Å²

<r²>	40.954
(<r²>)^1/2	6.400

Conformer 2 (CS OH down)

Jump to S1C1 S1C3

Energy calculated at HSEh1PBE/6-311G**

	hartrees
Energy at 0K	-169.746411
Energy at 298.15K	-169.750589
HF Energy	-169.746411
Nuclear repulsion energy	71.429711

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	3640	49.47
2	A'	3570	3429	7.22
3	A'	3117	2994	37.21
4	A'	1766	1696	270.90
5	A'	1411	1355	24.66
6	A'	1388	1333	1.38
7	A'	1208	1160	119.36
8	A'	1084	1041	170.32
9	A'	594	570	53.14
10	A"	1064	1021	0.36
11	A"	838	804	26.59
12	A"	650	624	192.10

Unscaled Zero Point Vibrational Energy (zpe) 10239.3 cm^-1
Scaled (by 0.9604) Zero Point Vibrational Energy (zpe) 9833.8 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
2.38822	0.38713	0.33313

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	-1.108	-0.335
N3	1.152	-0.094
H4	-0.264	1.476
H5	-0.809	-1.255
H6	1.868	0.625

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3380	1.2598	1.0931	1.8554	1.8802
O2	1.3380		2.2729	1.9978	0.9669	3.1273
N3	1.2598	2.2729		2.1145	2.2787	1.0149
H4	1.0931	1.9978	2.1145		2.7842	2.2962
H5	1.8554	0.9669	2.2787	2.7842		3.2712
H6	1.8802	3.1273	1.0149	2.2962	3.2712

picture of hydroxymethylimine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	106.097	C1	N3	H6	111.038
O2	C1	N3	122.042	O2	C1	H4	110.120
N3	C1	H4	127.838

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.171
2	O	-0.304
3	N	-0.413
4	H	0.110
5	H	0.252
6	H	0.184

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

	x	y	z	Total
	0.075	1.002	0.000	1.005
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-19.377	3.278	0.000
y	3.278	-13.993	0.000
z	0.000	0.000	-18.601

Traceless
	x	y	z
x	-3.080	3.278	0.000
y	3.278	4.996	0.000
z	0.000	0.000	-1.916

Polar
3z²-r²	-3.832
x²-y²	-5.384
xy	3.278
xz	0.000
yz	0.000

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

	x	y	z
x	4.383	0.071	0.000
y	0.071	3.388	0.000
z	0.000	0.000	1.794

<r²> (average value of r²) Å²

<r²>	40.284
(<r²>)^1/2	6.347

Conformer 3 (CS CH up)

Jump to S1C1 S1C2

Energy calculated at HSEh1PBE/6-311G**

	hartrees
Energy at 0K	-169.740777
Energy at 298.15K	-169.744892
HF Energy	-169.740777
Nuclear repulsion energy	71.017709

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'	3828	3677	32.63
2	A'	3477	3339	5.59
3	A'	3176	3050	13.70
4	A'	1765	1695	278.13
5	A'	1417	1361	0.69
6	A'	1359	1305	29.90
7	A'	1137	1092	275.62
8	A'	1101	1057	27.03
9	A'	594	571	37.80
10	A"	1084	1041	70.39
11	A"	858	824	58.07
12	A"	539	518	78.00

Unscaled Zero Point Vibrational Energy (zpe) 10167.5 cm^-1
Scaled (by 0.9604) Zero Point Vibrational Energy (zpe) 9764.8 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
2.26505	0.38016	0.32553

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	0.436
O2	-1.096	-0.350
N3	1.219	0.123
H4	-0.301	1.483
H5	-0.823	-1.274
H6	1.361	-0.889

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3494	1.2589	1.0888	1.8985	1.8994
O2	1.3494		2.3637	1.9979	0.9637	2.5155
N3	1.2589	2.3637		2.0397	2.4749	1.0219
H4	1.0888	1.9979	2.0397		2.8060	2.8959
H5	1.8985	0.9637	2.4749	2.8060		2.2177
H6	1.8994	2.5155	1.0219	2.8959	2.2177

picture of hydroxymethylimine state 1 conformation 3

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	109.185	C1	N3	H6	112.354
O2	C1	N3	129.943	O2	C1	H4	109.594
N3	C1	H4	120.462

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.152
2	O	-0.302
3	N	-0.378
4	H	0.140
5	H	0.235
6	H	0.153

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

	x	y	z	Total
	-0.989	-1.890	0.000	2.134
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.885	-1.906	0.000
y	-1.906	-12.922	0.000
z	0.000	0.000	-18.583

Traceless
	x	y	z
x	-7.132	-1.906	0.000
y	-1.906	7.812	0.000
z	0.000	0.000	-0.680

Polar
3z²-r²	-1.360
x²-y²	-9.963
xy	-1.906
xz	0.000
yz	0.000

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

	x	y	z
x	4.178	-0.157	0.000
y	-0.157	3.537	0.000
z	0.000	0.000	1.821

<r²> (average value of r²) Å²

<r²>	40.811
(<r²>)^1/2	6.388