	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: PBEPBE/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 PBEPBE/6-31G**

	hartrees
Energy at 0K	-169.674091
Energy at 298.15K	-169.678045
HF Energy	-169.674091
Nuclear repulsion energy	70.231171

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 PBEPBE/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3729	3678	40.63
2	A'	3444	3397	1.40
3	A'	2938	2898	78.32
4	A'	1730	1706	169.79
5	A'	1390	1371	11.74
6	A'	1301	1283	151.13
7	A'	1168	1152	43.96
8	A'	1038	1024	211.01
9	A'	601	592	1.69
10	A"	994	981	4.08
11	A"	803	792	65.63
12	A"	404	398	59.29

Unscaled Zero Point Vibrational Energy (zpe) 9769.7 cm^-1
Scaled (by 0.9863) Zero Point Vibrational Energy (zpe) 9635.9 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 PBEPBE/6-31G**

A	B	C
2.55552	0.36612	0.32024

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

Geometric Data calculated at PBEPBE/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.380
O2	-1.010	-0.535
N3	1.207	-0.025
H4	-0.348	1.434
H5	-1.856	-0.051
H6	1.834	0.789

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3635	1.2734	1.1098	1.9052	1.8794
O2	1.3635		2.2755	2.0779	0.9741	3.1378
N3	1.2734	2.2755		2.1323	3.0629	1.0273
H4	1.1098	2.0779	2.1323		2.1167	2.2757
H5	1.9052	0.9741	3.0629	2.1167		3.7845
H6	1.8794	3.1378	1.0273	2.2757	3.7845

picture of hydroxymethylimine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	108.024	C1	N3	H6	109.078
O2	C1	N3	119.262	O2	C1	H4	113.920
N3	C1	H4	126.817

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.249
2	O	-0.416
3	N	-0.471
4	H	0.085
5	H	0.318
6	H	0.236

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

	x	y	z	Total
	-2.036	2.982	0.000	3.610
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-13.611	1.232	0.000
y	1.232	-17.715	0.000
z	0.000	0.000	-18.475

Traceless
	x	y	z
x	4.484	1.232	0.000
y	1.232	-1.672	0.000
z	0.000	0.000	-2.813

Polar
3z²-r²	-5.625
x²-y²	4.104
xy	1.232
xz	0.000
yz	0.000

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

	x	y	z
x	5.053	0.048	0.000
y	0.048	3.020	0.000
z	0.000	0.000	1.515

<r²> (average value of r²) Å²

<r²>	41.510
(<r²>)^1/2	6.443

Conformer 2 (CS OH down)

Jump to S1C1 S1C3

Energy calculated at PBEPBE/6-31G**

	hartrees
Energy at 0K	-169.684127
Energy at 298.15K	-169.688243
HF Energy	-169.684127
Nuclear repulsion energy	70.592317

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 PBEPBE/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3605	3555	23.14
2	A'	3444	3396	0.96
3	A'	3034	2993	41.57
4	A'	1699	1675	223.89
5	A'	1362	1343	24.79
6	A'	1350	1331	2.48
7	A'	1162	1146	100.46
8	A'	1052	1038	150.93
9	A'	568	561	48.86
10	A"	1007	993	1.00
11	A"	805	794	21.07
12	A"	644	635	181.35

Unscaled Zero Point Vibrational Energy (zpe) 9865.5 cm^-1
Scaled (by 0.9863) Zero Point Vibrational Energy (zpe) 9730.3 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 PBEPBE/6-31G**

A	B	C
2.32037	0.37901	0.32579

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

Geometric Data calculated at PBEPBE/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.422
O2	-1.122	-0.335
N3	1.166	-0.102
H4	-0.273	1.491
H5	-0.799	-1.264
H6	1.885	0.632

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3529	1.2778	1.1035	1.8654	1.8967
O2	1.3529		2.2992	2.0132	0.9831	3.1582
N3	1.2778	2.2992		2.1462	2.2830	1.0272
H4	1.1035	2.0132	2.1462		2.8043	2.3230
H5	1.8654	0.9831	2.2830	2.8043		3.2861
H6	1.8967	3.1582	1.0272	2.3230	3.2861

picture of hydroxymethylimine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	104.870	C1	N3	H6	110.277
O2	C1	N3	121.819	O2	C1	H4	109.672
N3	C1	H4	128.509

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.271
2	O	-0.428
3	N	-0.515
4	H	0.114
5	H	0.319
6	H	0.240

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

	x	y	z	Total
	0.036	0.853	0.000	0.853
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-19.015	3.200	0.000
y	3.200	-14.093	0.000
z	0.000	0.000	-18.476

Traceless
	x	y	z
x	-2.730	3.200	0.000
y	3.200	4.653	0.000
z	0.000	0.000	-1.922

Polar
3z²-r²	-3.844
x²-y²	-4.922
xy	3.200
xz	0.000
yz	0.000

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

	x	y	z
x	4.476	0.174	0.000
y	0.174	3.466	0.000
z	0.000	0.000	1.508

<r²> (average value of r²) Å²

<r²>	40.838
(<r²>)^1/2	6.390

Conformer 3 (CS CH up)

Jump to S1C1 S1C2

Energy calculated at PBEPBE/6-31G**

	hartrees
Energy at 0K	-169.679163
Energy at 298.15K	-169.683217
HF Energy	-169.679163
Nuclear repulsion energy	70.081170

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 PBEPBE/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3646	3596	11.60
2	A'	3349	3303	10.33
3	A'	3105	3062	13.89
4	A'	1697	1673	227.72
5	A'	1374	1355	0.45
6	A'	1320	1302	22.42
7	A'	1084	1069	253.24
8	A'	1061	1047	30.63
9	A'	570	562	32.18
10	A"	1036	1021	68.29
11	A"	812	801	44.46
12	A"	544	537	73.75

Unscaled Zero Point Vibrational Energy (zpe) 9798.3 cm^-1
Scaled (by 0.9863) Zero Point Vibrational Energy (zpe) 9664.1 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 PBEPBE/6-31G**

A	B	C
2.24577	0.36790	0.31611

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

Geometric Data calculated at PBEPBE/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.436
O2	-1.115	-0.354
N3	1.239	0.130
H4	-0.307	1.491
H5	-0.825	-1.290
H6	1.381	-0.894

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3665	1.2762	1.0987	1.9126	1.9177
O2	1.3665		2.4036	2.0139	0.9796	2.5546
N3	1.2762	2.4036		2.0595	2.5055	1.0343
H4	1.0987	2.0139	2.0595		2.8282	2.9222
H5	1.9126	0.9796	2.5055	2.8282		2.2419
H6	1.9177	2.5546	1.0343	2.9222	2.2419

picture of hydroxymethylimine state 1 conformation 3

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	108.083	C1	N3	H6	111.768
O2	C1	N3	130.847	O2	C1	H4	109.075
N3	C1	H4	120.078

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.236
2	O	-0.423
3	N	-0.468
4	H	0.140
5	H	0.303
6	H	0.212

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

	x	y	z	Total
	-0.975	-1.913	0.000	2.147
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.340	-1.764	0.000
y	-1.764	-13.074	0.000
z	0.000	0.000	-18.490

Traceless
	x	y	z
x	-6.557	-1.764	0.000
y	-1.764	7.340	0.000
z	0.000	0.000	-0.783

Polar
3z²-r²	-1.566
x²-y²	-9.265
xy	-1.764
xz	0.000
yz	0.000

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

	x	y	z
x	4.229	-0.128	0.000
y	-0.128	3.668	0.000
z	0.000	0.000	1.527

<r²> (average value of r²) Å²

<r²>	41.549
(<r²>)^1/2	6.446