	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: B3PW91/6-311G**

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 B3PW91/6-311G**

	hartrees
Energy at 0K	-169.847527
Energy at 298.15K	-169.851529
HF Energy	-169.847527
Nuclear repulsion energy	70.942310

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 B3PW91/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3882	3738	74.92
2	A'	3548	3417	6.79
3	A'	3018	2907	71.91
4	A'	1778	1712	197.50
5	A'	1430	1378	13.66
6	A'	1336	1287	168.50
7	A'	1194	1150	46.97
8	A'	1066	1027	215.27
9	A'	622	599	0.95
10	A"	1046	1007	3.96
11	A"	832	802	64.18
12	A"	399	384	69.80

Unscaled Zero Point Vibrational Energy (zpe) 10075.5 cm^-1
Scaled (by 0.9631) Zero Point Vibrational Energy (zpe) 9703.7 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 B3PW91/6-311G**

A	B	C
2.65030	0.37146	0.32580

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

Geometric Data calculated at B3PW91/6-311G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.373
O2	-1.001	-0.534
N3	1.197	-0.014
H4	-0.344	1.417
H5	-1.842	-0.072
H6	1.818	0.790

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3508	1.2575	1.0992	1.8952	1.8656
O2	1.3508		2.2585	2.0586	0.9601	3.1150
N3	1.2575	2.2585		2.1023	3.0396	1.0162
H4	1.0992	2.0586	2.1023		2.1119	2.2511
H5	1.8952	0.9601	3.0396	2.1119		3.7607
H6	1.8656	3.1150	1.0162	2.2511	3.7607

picture of hydroxymethylimine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	109.019	C1	N3	H6	109.816
O2	C1	N3	119.934	O2	C1	H4	113.938
N3	C1	H4	126.128

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-311G** Charges (e)

Number	Element	Mulliken
1	C	0.146
2	O	-0.286
3	N	-0.363
4	H	0.077
5	H	0.249
6	H	0.176

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

	x	y	z	Total
	-2.077	3.195	0.000	3.811
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-13.808	1.220	0.000
y	1.220	-17.714	0.000
z	0.000	0.000	-18.565

Traceless
	x	y	z
x	4.332	1.220	0.000
y	1.220	-1.528	0.000
z	0.000	0.000	-2.804

Polar
3z²-r²	-5.608
x²-y²	3.906
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	4.903	-0.012	0.000
y	-0.012	2.995	0.000
z	0.000	0.000	1.809

<r²> (average value of r²) Å²

<r²>	41.042
(<r²>)^1/2	6.406

Conformer 2 (CS OH down)

Jump to S1C1 S1C3

Energy calculated at B3PW91/6-311G**

	hartrees
Energy at 0K	-169.857698
Energy at 298.15K	-169.861866
HF Energy	-169.857698
Nuclear repulsion energy	71.309375

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 B3PW91/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3768	3629	46.57
2	A'	3548	3417	6.25
3	A'	3104	2990	37.85
4	A'	1749	1685	263.91
5	A'	1405	1353	23.88
6	A'	1380	1329	2.28
7	A'	1200	1156	112.96
8	A'	1077	1037	174.97
9	A'	590	568	52.48
10	A"	1057	1018	0.46
11	A"	833	802	26.90
12	A"	646	622	191.02

Unscaled Zero Point Vibrational Energy (zpe) 10178.0 cm^-1
Scaled (by 0.9631) Zero Point Vibrational Energy (zpe) 9802.5 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 B3PW91/6-311G**

A	B	C
2.38232	0.38564	0.33191

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

Geometric Data calculated at B3PW91/6-311G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.416
O2	-1.109	-0.337
N3	1.155	-0.092
H4	-0.267	1.476
H5	-0.810	-1.258
H6	1.871	0.628

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3410	1.2616	1.0933	1.8595	1.8826
O2	1.3410		2.2772	1.9997	0.9682	3.1326
N3	1.2616	2.2772		2.1170	2.2839	1.0160
H4	1.0933	1.9997	2.1170		2.7875	2.2996
H5	1.8595	0.9682	2.2839	2.7875		3.2774
H6	1.8826	3.1326	1.0160	2.2996	3.2774

picture of hydroxymethylimine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	106.139	C1	N3	H6	111.038
O2	C1	N3	122.051	O2	C1	H4	110.045
N3	C1	H4	127.904

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-311G** Charges (e)

Number	Element	Mulliken
1	C	0.175
2	O	-0.307
3	N	-0.415
4	H	0.109
5	H	0.253
6	H	0.185

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

	x	y	z	Total
	0.073	0.997	0.000	0.999
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-19.372	3.279	0.000
y	3.279	-13.956	0.000
z	0.000	0.000	-18.569

Traceless
	x	y	z
x	-3.110	3.279	0.000
y	3.279	5.015	0.000
z	0.000	0.000	-1.905

Polar
3z²-r²	-3.811
x²-y²	-5.417
xy	3.279
xz	0.000
yz	0.000

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

	x	y	z
x	4.406	0.078	0.000
y	0.078	3.397	0.000
z	0.000	0.000	1.797

<r²> (average value of r²) Å²

<r²>	40.374
(<r²>)^1/2	6.354

Conformer 3 (CS CH up)

Jump to S1C1 S1C2

Energy calculated at B3PW91/6-311G**

	hartrees
Energy at 0K	-169.852150
Energy at 298.15K	-169.856255
HF Energy	-169.852150
Nuclear repulsion energy	70.885329

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 B3PW91/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3806	3666	30.51
2	A'	3458	3331	5.51
3	A'	3165	3048	13.92
4	A'	1748	1684	271.02
5	A'	1414	1362	0.57
6	A'	1349	1299	30.27
7	A'	1128	1086	270.88
8	A'	1092	1052	31.70
9	A'	589	568	37.13
10	A"	1078	1038	71.10
11	A"	853	821	56.04
12	A"	537	517	78.29

Unscaled Zero Point Vibrational Energy (zpe) 10108.8 cm^-1
Scaled (by 0.9631) Zero Point Vibrational Energy (zpe) 9735.8 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 B3PW91/6-311G**

A	B	C
2.26193	0.37833	0.32412

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

Geometric Data calculated at B3PW91/6-311G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.437
O2	-1.099	-0.352
N3	1.222	0.126
H4	-0.304	1.483
H5	-0.825	-1.278
H6	1.367	-0.887

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3528	1.2607	1.0889	1.9029	1.9027
O2	1.3528		2.3691	1.9999	0.9650	2.5227
N3	1.2607	2.3691		2.0415	2.4817	1.0228
H4	1.0889	1.9999	2.0415		2.8093	2.8990
H5	1.9029	0.9650	2.4817	2.8093		2.2264
H6	1.9027	2.5227	1.0228	2.8990	2.2264

picture of hydroxymethylimine state 1 conformation 3

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	109.220	C1	N3	H6	112.448
O2	C1	N3	130.014	O2	C1	H4	109.506
N3	C1	H4	120.480

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-311G** Charges (e)

Number	Element	Mulliken
1	C	0.156
2	O	-0.306
3	N	-0.381
4	H	0.140
5	H	0.237
6	H	0.154

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

	x	y	z	Total
	-0.979	-1.895	0.000	2.133
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.855	-1.920	0.000
y	-1.920	-12.901	0.000
z	0.000	0.000	-18.552

Traceless
	x	y	z
x	-7.128	-1.920	0.000
y	-1.920	7.803	0.000
z	0.000	0.000	-0.675

Polar
3z²-r²	-1.349
x²-y²	-9.954
xy	-1.920
xz	0.000
yz	0.000

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

	x	y	z
x	4.203	-0.148	0.000
y	-0.148	3.543	0.000
z	0.000	0.000	1.824

<r²> (average value of r²) Å²

<r²>	40.920
(<r²>)^1/2	6.397