	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: PBE1PBE/6-31+G**

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 PBE1PBE/6-31+G**

	hartrees
Energy at 0K	-169.687776
Energy at 298.15K	-169.691784
HF Energy	-169.687776
Nuclear repulsion energy	70.906255

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 PBE1PBE/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3907	3733	88.40
2	A'	3591	3430	13.05
3	A'	3067	2930	60.59
4	A'	1794	1713	245.89
5	A'	1437	1372	10.97
6	A'	1338	1279	179.33
7	A'	1194	1141	35.69
8	A'	1074	1026	219.66
9	A'	620	592	1.83
10	A"	1044	997	2.70
11	A"	834	797	82.45
12	A"	411	393	78.43

Unscaled Zero Point Vibrational Energy (zpe) 10155.4 cm^-1
Scaled (by 0.9553) Zero Point Vibrational Energy (zpe) 9701.5 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 PBE1PBE/6-31+G**

A	B	C
2.64675	0.37133	0.32564

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

Geometric Data calculated at PBE1PBE/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.374
O2	-1.003	-0.527
N3	1.197	-0.022
H4	-0.333	1.421
H5	-1.851	-0.073
H6	1.828	0.775

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3481	1.2608	1.0990	1.9046	1.8716
O2	1.3481		2.2576	2.0599	0.9621	3.1162
N3	1.2608	2.2576		2.1032	3.0491	1.0164
H4	1.0990	2.0599	2.1032		2.1302	2.2555
H5	1.9046	0.9621	3.0491	2.1302		3.7760
H6	1.8716	3.1162	1.0164	2.2555	3.7760

picture of hydroxymethylimine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	109.939	C1	N3	H6	110.079
O2	C1	N3	119.803	O2	C1	H4	114.274
N3	C1	H4	125.923

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	0.102
2	O	-0.389
3	N	-0.467
4	H	0.134
5	H	0.352
6	H	0.268

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

	x	y	z	Total
	-2.144	3.477	0.000	4.085
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-14.078	1.354	0.000
y	1.354	-18.292	0.000
z	0.000	0.000	-19.247

Traceless
	x	y	z
x	4.692	1.354	0.000
y	1.354	-1.629	0.000
z	0.000	0.000	-3.063

Polar
3z²-r²	-6.126
x²-y²	4.214
xy	1.354
xz	0.000
yz	0.000

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

	x	y	z
x	5.342	-0.118	0.000
y	-0.118	3.458	0.000
z	0.000	0.000	2.418

<r²> (average value of r²) Å²

<r²>	41.397
(<r²>)^1/2	6.434

Conformer 2 (CS OH down)

Jump to S1C1 S1C3

Energy calculated at PBE1PBE/6-31+G**

	hartrees
Energy at 0K	-169.697711
Energy at 298.15K	-169.701868
HF Energy	-169.697711
Nuclear repulsion energy	71.246633

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 PBE1PBE/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3797	3628	57.71
2	A'	3595	3434	12.28
3	A'	3153	3012	28.10
4	A'	1764	1685	315.78
5	A'	1408	1345	16.98
6	A'	1377	1316	3.74
7	A'	1201	1147	130.93
8	A'	1082	1033	159.02
9	A'	590	564	55.28
10	A"	1056	1009	0.82
11	A"	834	797	38.22
12	A"	635	606	206.23

Unscaled Zero Point Vibrational Energy (zpe) 10245.5 cm^-1
Scaled (by 0.9553) Zero Point Vibrational Energy (zpe) 9787.5 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 PBE1PBE/6-31+G**

A	B	C
2.37576	0.38510	0.33138

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

Geometric Data calculated at PBE1PBE/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.417
O2	-1.111	-0.331
N3	1.156	-0.098
H4	-0.256	1.480
H5	-0.826	-1.258
H6	1.878	0.616

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3390	1.2653	1.0933	1.8671	1.8882
O2	1.3390		2.2783	2.0025	0.9698	3.1350
N3	1.2653	2.2783		2.1172	2.2956	1.0160
H4	1.0933	2.0025	2.1172		2.7964	2.3013
H5	1.8671	0.9698	2.2956	2.7964		3.2895
H6	1.8882	3.1350	1.0160	2.3013	3.2895

picture of hydroxymethylimine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	106.845	C1	N3	H6	111.253
O2	C1	N3	122.025	O2	C1	H4	110.424
N3	C1	H4	127.551

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	0.121
2	O	-0.403
3	N	-0.510
4	H	0.153
5	H	0.366
6	H	0.274

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

	x	y	z	Total
	0.091	1.148	0.000	1.152
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-19.953	3.629	0.000
y	3.629	-14.297	0.000
z	0.000	0.000	-19.241

Traceless
	x	y	z
x	-3.184	3.629	0.000
y	3.629	5.300	0.000
z	0.000	0.000	-2.116

Polar
3z²-r²	-4.232
x²-y²	-5.656
xy	3.629
xz	0.000
yz	0.000

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

	x	y	z
x	4.931	-0.094	0.000
y	-0.094	3.696	0.000
z	0.000	0.000	2.408

<r²> (average value of r²) Å²

<r²>	40.767
(<r²>)^1/2	6.385

Conformer 3 (CS CH up)

Jump to S1C1 S1C2

Energy calculated at PBE1PBE/6-31+G**

	hartrees
Energy at 0K	-169.691101
Energy at 298.15K	-169.695188
HF Energy	-169.691101
Nuclear repulsion energy	70.805754

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 PBE1PBE/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3837	3666	39.58
2	A'	3506	3349	7.77
3	A'	3215	3071	8.72
4	A'	1763	1684	323.57
5	A'	1411	1348	0.72
6	A'	1340	1280	35.14
7	A'	1129	1078	266.75
8	A'	1088	1039	43.56
9	A'	591	564	39.15
10	A"	1081	1033	73.67
11	A"	852	814	61.48
12	A"	522	499	83.82

Unscaled Zero Point Vibrational Energy (zpe) 10167.4 cm^-1
Scaled (by 0.9553) Zero Point Vibrational Energy (zpe) 9712.9 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 PBE1PBE/6-31+G**

A	B	C
2.25043	0.37782	0.32351

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

Geometric Data calculated at PBE1PBE/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.438
O2	-1.100	-0.349
N3	1.223	0.121
H4	-0.298	1.486
H5	-0.840	-1.280
H6	1.371	-0.891

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3523	1.2640	1.0890	1.9127	1.9094
O2	1.3523		2.3698	2.0022	0.9665	2.5289
N3	1.2640	2.3698		2.0441	2.4938	1.0221
H4	1.0890	2.0022	2.0441		2.8184	2.9040
H5	1.9127	0.9665	2.4938	2.8184		2.2447
H6	1.9094	2.5289	1.0221	2.9040	2.2447

picture of hydroxymethylimine state 1 conformation 3

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	110.037	C1	N3	H6	112.851
O2	C1	N3	129.829	O2	C1	H4	109.727
N3	C1	H4	120.444

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	0.102
2	O	-0.412
3	N	-0.430
4	H	0.166
5	H	0.339
6	H	0.235

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

	x	y	z	Total
	-1.035	-1.996	0.000	2.248
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-23.735	-2.145	0.000
y	-2.145	-13.047	0.000
z	0.000	0.000	-19.168

Traceless
	x	y	z
x	-7.628	-2.145	0.000
y	-2.145	8.405	0.000
z	0.000	0.000	-0.777

Polar
3z²-r²	-1.554
x²-y²	-10.688
xy	-2.145
xz	0.000
yz	0.000

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

	x	y	z
x	4.899	-0.037	0.000
y	-0.037	3.718	0.000
z	0.000	0.000	2.385

<r²> (average value of r²) Å²

<r²>	41.338
(<r²>)^1/2	6.429