	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: B3PW91/3-21G

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 B3PW91/3-21G

	hartrees
Energy at 0K	-168.841001
Energy at 298.15K	-168.844931
HF Energy	-168.841001
Nuclear repulsion energy	69.919370

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 B3PW91/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3572	3433	22.58
2	A'	3420	3288	2.36
3	A'	3003	2887	79.01
4	A'	1777	1708	125.14
5	A'	1433	1377	7.40
6	A'	1287	1237	138.14
7	A'	1177	1131	43.66
8	A'	999	960	303.99
9	A'	619	595	2.31
10	A"	1074	1032	2.76
11	A"	830	798	82.29
12	A"	347	334	82.97

Unscaled Zero Point Vibrational Energy (zpe) 9768.9 cm^-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 9389.9 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 B3PW91/3-21G

A	B	C
2.57171	0.36163	0.31705

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

Geometric Data calculated at B3PW91/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.389
O2	-1.007	-0.558
N3	1.204	0.005
H4	-0.366	1.426
H5	-1.889	-0.110
H6	1.884	0.776

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3823	1.2636	1.0988	1.9534	1.9231
O2	1.3823		2.2809	2.0844	0.9890	3.1836
N3	1.2636	2.2809		2.1170	3.0942	1.0287
H4	1.0988	2.0844	2.1170		2.1625	2.3412
H5	1.9534	0.9890	3.0942	2.1625		3.8750
H6	1.9231	3.1836	1.0287	2.3412	3.8750

picture of hydroxymethylimine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	109.815	C1	N3	H6	113.663
O2	C1	N3	119.024	O2	C1	H4	113.811
N3	C1	H4	127.165

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/3-21G Charges (e)

Number	Element	Mulliken
1	C	0.288
2	O	-0.540
3	N	-0.573
4	H	0.179
5	H	0.370
6	H	0.276

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

	x	y	z	Total
	-1.895	3.472	0.000	3.956
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-12.817	1.414	0.000
y	1.414	-17.921	0.000
z	0.000	0.000	-18.330

Traceless
	x	y	z
x	5.309	1.414	0.000
y	1.414	-2.348	0.000
z	0.000	0.000	-2.961

Polar
3z²-r²	-5.923
x²-y²	5.105
xy	1.414
xz	0.000
yz	0.000

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

	x	y	z
x	4.705	0.088	0.000
y	0.088	2.469	0.000
z	0.000	0.000	0.948

<r²> (average value of r²) Å²

<r²>	41.760
(<r²>)^1/2	6.462

Conformer 2 (CS OH down)

Jump to S1C1 S1C3

Energy calculated at B3PW91/3-21G

	hartrees
Energy at 0K	-168.854603
Energy at 298.15K	-168.858757
HF Energy	-168.854603
Nuclear repulsion energy	70.278718

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 B3PW91/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3494	3358	14.27
2	A'	3429	3296	1.99
3	A'	3125	3004	40.49
4	A'	1726	1659	161.60
5	A'	1404	1349	1.20
6	A'	1388	1335	52.85
7	A'	1158	1113	84.62
8	A'	1023	983	211.29
9	A'	574	552	54.63
10	A"	1081	1039	1.92
11	A"	827	795	47.11
12	A"	667	641	236.13

Unscaled Zero Point Vibrational Energy (zpe) 9947.8 cm^-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 9561.8 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 B3PW91/3-21G

A	B	C
2.31525	0.37495	0.32269

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

Geometric Data calculated at B3PW91/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.432
O2	-1.121	-0.360
N3	1.164	-0.070
H4	-0.306	1.478
H5	-0.809	-1.308
H6	1.930	0.615

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3723	1.2678	1.0904	1.9180	1.9388
O2	1.3723		2.3034	2.0110	0.9970	3.2030
N3	1.2678	2.3034		2.1352	2.3293	1.0277
H4	1.0904	2.0110	2.1352		2.8307	2.3967
H5	1.9180	0.9970	2.3293	2.8307		3.3466
H6	1.9388	3.2030	1.0277	2.3967	3.3466

picture of hydroxymethylimine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	107.036	C1	N3	H6	114.859
O2	C1	N3	121.442	O2	C1	H4	108.954
N3	C1	H4	129.604

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/3-21G Charges (e)

Number	Element	Mulliken
1	C	0.286
2	O	-0.552
3	N	-0.617
4	H	0.227
5	H	0.374
6	H	0.281

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

	x	y	z	Total
	0.504	0.959	0.000	1.083
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-19.079	3.390	0.000
y	3.390	-13.617	0.000
z	0.000	0.000	-18.327

Traceless
	x	y	z
x	-3.107	3.390	0.000
y	3.390	5.086	0.000
z	0.000	0.000	-1.979

Polar
3z²-r²	-3.958
x²-y²	-5.462
xy	3.390
xz	0.000
yz	0.000

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

	x	y	z
x	3.994	0.196	0.000
y	0.196	2.971	0.000
z	0.000	0.000	0.948

<r²> (average value of r²) Å²

<r²>	41.098
(<r²>)^1/2	6.411

Conformer 3 (CS CH up)

Jump to S1C1 S1C2

Energy calculated at B3PW91/3-21G

	hartrees
Energy at 0K	-168.850210
Energy at 298.15K	-168.854286
HF Energy	-168.850210
Nuclear repulsion energy	69.661745

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 B3PW91/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3510	3374	4.15
2	A'	3342	3212	9.79
3	A'	3210	3085	12.14
4	A'	1715	1648	154.40
5	A'	1430	1375	0.37
6	A'	1335	1283	15.61
7	A'	1110	1067	265.39
8	A'	1030	990	113.04
9	A'	574	551	34.83
10	A"	1098	1055	90.67
11	A"	852	819	54.55
12	A"	529	509	118.14

Unscaled Zero Point Vibrational Energy (zpe) 9866.8 cm^-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 9483.9 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 B3PW91/3-21G

A	B	C
2.24264	0.36163	0.31142

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

Geometric Data calculated at B3PW91/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.440
O2	-1.118	-0.382
N3	1.237	0.161
H4	-0.335	1.471
H5	-0.850	-1.339
H6	1.469	-0.848

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3872	1.2678	1.0846	1.9715	1.9537
O2	1.3872		2.4162	2.0114	0.9942	2.6287
N3	1.2678	2.4162		2.0465	2.5697	1.0351
H4	1.0846	2.0114	2.0465		2.8571	2.9384
H5	1.9715	0.9942	2.5697	2.8571		2.3706
H6	1.9537	2.6287	1.0351	2.9384	2.3706

picture of hydroxymethylimine state 1 conformation 3

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	110.679	C1	N3	H6	115.696
O2	C1	N3	130.973	O2	C1	H4	108.309
N3	C1	H4	120.718

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/3-21G Charges (e)

Number	Element	Mulliken
1	C	0.245
2	O	-0.542
3	N	-0.578
4	H	0.259
5	H	0.357
6	H	0.258

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

	x	y	z	Total
	-0.626	-2.255	0.000	2.340
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.720	-2.282	0.000
y	-2.282	-12.703	0.000
z	0.000	0.000	-18.365

Traceless
	x	y	z
x	-7.186	-2.282	0.000
y	-2.282	7.840	0.000
z	0.000	0.000	-0.654

Polar
3z²-r²	-1.307
x²-y²	-10.017
xy	-2.282
xz	0.000
yz	0.000

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

	x	y	z
x	3.727	-0.168	0.000
y	-0.168	3.194	0.000
z	0.000	0.000	1.015

<r²> (average value of r²) Å²

<r²>	42.077
(<r²>)^1/2	6.487