	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: B3PW91/6-31G*

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 B3PW91/6-31G*

	hartrees
Energy at 0K	-169.790772
Energy at 298.15K	-169.794763
HF Energy	-169.790772
Nuclear repulsion energy	70.771732

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 B3PW91/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3813	3648	59.49
2	A'	3534	3381	1.93
3	A'	3043	2911	77.19
4	A'	1799	1721	191.14
5	A'	1455	1392	17.08
6	A'	1354	1295	172.02
7	A'	1217	1164	53.16
8	A'	1081	1034	207.61
9	A'	621	594	1.42
10	A"	1045	1000	6.74
11	A"	836	799	67.53
12	A"	398	381	72.16

Unscaled Zero Point Vibrational Energy (zpe) 10097.4 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 9660.2 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 B3PW91/6-31G*

A	B	C
2.63265	0.37014	0.32451

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

Geometric Data calculated at B3PW91/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.374
O2	-1.004	-0.531
N3	1.200	-0.019
H4	-0.341	1.420
H5	-1.850	-0.065
H6	1.824	0.786

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3517	1.2623	1.1007	1.9014	1.8702
O2	1.3517		2.2623	2.0613	0.9666	3.1199
N3	1.2623	2.2623		2.1084	3.0502	1.0189
H4	1.1007	2.0613	2.1084		2.1172	2.2562
H5	1.9014	0.9666	3.0502	2.1172		3.7716
H6	1.8702	3.1199	1.0189	2.2562	3.7716

picture of hydroxymethylimine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	109.077	C1	N3	H6	109.674
O2	C1	N3	119.828	O2	C1	H4	113.994
N3	C1	H4	126.177

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G* Charges (e)

Number	Element	Mulliken
1	C	0.226
2	O	-0.539
3	N	-0.555
4	H	0.136
5	H	0.422
6	H	0.309

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

	x	y	z	Total
	-2.106	3.226	0.000	3.853
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-13.490	1.256	0.000
y	1.256	-17.645	0.000
z	0.000	0.000	-18.467

Traceless
	x	y	z
x	4.566	1.256	0.000
y	1.256	-1.666	0.000
z	0.000	0.000	-2.899

Polar
3z²-r²	-5.799
x²-y²	4.155
xy	1.256
xz	0.000
yz	0.000

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

	x	y	z
x	4.795	0.025	0.000
y	0.025	2.850	0.000
z	0.000	0.000	1.462

<r²> (average value of r²) Å²

<r²>	41.069
(<r²>)^1/2	6.409

Conformer 2 (CS OH down)

Jump to S1C1 S1C3

Energy calculated at B3PW91/6-31G*

	hartrees
Energy at 0K	-169.801393
Energy at 298.15K	-169.805553
HF Energy	-169.801393
Nuclear repulsion energy	71.127137

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 B3PW91/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3700	3540	40.10
2	A'	3537	3384	1.96
3	A'	3139	3003	41.69
4	A'	1768	1692	258.47
5	A'	1424	1363	30.60
6	A'	1395	1335	2.79
7	A'	1212	1159	113.81
8	A'	1092	1045	162.77
9	A'	589	564	52.38
10	A"	1057	1011	0.03
11	A"	838	801	27.14
12	A"	651	623	205.39

Unscaled Zero Point Vibrational Energy (zpe) 10200.9 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 9759.2 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 B3PW91/6-31G*

A	B	C
2.36831	0.38396	0.33040

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

Geometric Data calculated at B3PW91/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.417
O2	-1.113	-0.334
N3	1.158	-0.097
H4	-0.266	1.479
H5	-0.810	-1.260
H6	1.875	0.627

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3425	1.2666	1.0943	1.8628	1.8866
O2	1.3425		2.2828	2.0005	0.9750	3.1383
N3	1.2666	2.2828		2.1233	2.2860	1.0187
H4	1.0943	2.0005	2.1233		2.7926	2.3042
H5	1.8628	0.9750	2.2860	2.7926		3.2817
H6	1.8866	3.1383	1.0187	2.3042	3.2817

picture of hydroxymethylimine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	105.907	C1	N3	H6	110.824
O2	C1	N3	122.057	O2	C1	H4	109.946
N3	C1	H4	127.998

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G* Charges (e)

Number	Element	Mulliken
1	C	0.252
2	O	-0.554
3	N	-0.604
4	H	0.167
5	H	0.424
6	H	0.314

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

	x	y	z	Total
	0.075	0.964	0.000	0.967
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-19.142	3.351	0.000
y	3.351	-13.824	0.000
z	0.000	0.000	-18.465

Traceless
	x	y	z
x	-2.998	3.351	0.000
y	3.351	4.979	0.000
z	0.000	0.000	-1.981

Polar
3z²-r²	-3.963
x²-y²	-5.318
xy	3.351
xz	0.000
yz	0.000

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

	x	y	z
x	4.281	0.103	0.000
y	0.103	3.237	0.000
z	0.000	0.000	1.455

<r²> (average value of r²) Å²

<r²>	40.407
(<r²>)^1/2	6.357

Conformer 3 (CS CH up)

Jump to S1C1 S1C2

Energy calculated at B3PW91/6-31G*

	hartrees
Energy at 0K	-169.795744
Energy at 298.15K	-169.799838
HF Energy	-169.795744
Nuclear repulsion energy	70.664962

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 B3PW91/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3738	3576	21.47
2	A'	3444	3295	7.50
3	A'	3207	3068	15.73
4	A'	1765	1689	262.52
5	A'	1424	1363	0.66
6	A'	1372	1313	24.63
7	A'	1135	1085	281.25
8	A'	1105	1057	29.46
9	A'	592	566	36.24
10	A"	1082	1035	69.05
11	A"	851	814	60.15
12	A"	539	515	86.05

Unscaled Zero Point Vibrational Energy (zpe) 10125.8 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 9687.3 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 B3PW91/6-31G*

A	B	C
2.26330	0.37517	0.32183

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

Geometric Data calculated at B3PW91/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.436
O2	-1.104	-0.350
N3	1.227	0.126
H4	-0.301	1.483
H5	-0.832	-1.283
H6	1.375	-0.889

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3550	1.2655	1.0896	1.9093	1.9094
O2	1.3550		2.3788	2.0009	0.9716	2.5371
N3	1.2655	2.3788		2.0439	2.4945	1.0252
H4	1.0896	2.0009	2.0439		2.8161	2.9045
H5	1.9093	0.9716	2.4945	2.8161		2.2423
H6	1.9094	2.5371	1.0252	2.9045	2.2423

picture of hydroxymethylimine state 1 conformation 3

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	109.194	C1	N3	H6	112.516
O2	C1	N3	130.369	O2	C1	H4	109.389
N3	C1	H4	120.242

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G* Charges (e)

Number	Element	Mulliken
1	C	0.220
2	O	-0.549
3	N	-0.559
4	H	0.193
5	H	0.409
6	H	0.286

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

	x	y	z	Total
	-0.991	-1.986	0.000	2.219
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.638	-1.891	0.000
y	-1.891	-12.770	0.000
z	0.000	0.000	-18.468

Traceless
	x	y	z
x	-7.018	-1.891	0.000
y	-1.891	7.783	0.000
z	0.000	0.000	-0.765

Polar
3z²-r²	-1.529
x²-y²	-9.868
xy	-1.891
xz	0.000
yz	0.000

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

	x	y	z
x	4.056	-0.177	0.000
y	-0.177	3.435	0.000
z	0.000	0.000	1.476

<r²> (average value of r²) Å²

<r²>	41.040
(<r²>)^1/2	6.406