	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/TZVP

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/TZVP

	hartrees
Energy at 0K	-169.864047
Energy at 298.15K	-169.868049
HF Energy	-169.864047
Nuclear repulsion energy	70.972070

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3860	3722	76.72
2	A'	3544	3418	10.10
3	A'	3025	2917	62.89
4	A'	1770	1706	215.17
5	A'	1431	1379	8.61
6	A'	1327	1280	170.44
7	A'	1185	1143	36.10
8	A'	1055	1018	225.33
9	A'	623	600	1.37
10	A"	1047	1010	3.02
11	A"	832	802	73.02
12	A"	401	386	73.86

Unscaled Zero Point Vibrational Energy (zpe) 10049.6 cm^-1
Scaled (by 0.9643) Zero Point Vibrational Energy (zpe) 9690.8 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/TZVP

A	B	C
2.65871	0.37166	0.32608

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

Geometric Data calculated at B3PW91/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.373
O2	-1.000	-0.535
N3	1.195	-0.012
H4	-0.342	1.416
H5	-1.847	-0.080
H6	1.822	0.787

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3505	1.2556	1.0981	1.9019	1.8689
O2	1.3505		2.2566	2.0592	0.9617	3.1166
N3	1.2556	2.2566		2.0981	3.0432	1.0156
H4	1.0981	2.0592	2.0981		2.1225	2.2539
H5	1.9019	0.9617	3.0432	2.1225		3.7707
H6	1.8689	3.1166	1.0156	2.2539	3.7707

picture of hydroxymethylimine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	109.532	C1	N3	H6	110.304
O2	C1	N3	119.933	O2	C1	H4	114.093
N3	C1	H4	125.974

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/TZVP Charges (e)

Number	Element	Mulliken
1	C	0.008
2	O	-0.256
3	N	-0.281
4	H	0.069
5	H	0.276
6	H	0.183

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

	x	y	z	Total
	-2.102	3.371	0.000	3.973
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-13.970	1.309	0.000
y	1.309	-18.107	0.000
z	0.000	0.000	-18.896

Traceless
	x	y	z
x	4.532	1.309	0.000
y	1.309	-1.674	0.000
z	0.000	0.000	-2.858

Polar
3z²-r²	-5.715
x²-y²	4.137
xy	1.309
xz	0.000
yz	0.000

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

	x	y	z
x	5.200	-0.042	0.000
y	-0.042	3.256	0.000
z	0.000	0.000	2.173

<r²> (average value of r²) Å²

<r²>	41.217
(<r²>)^1/2	6.420

Conformer 2 (CS OH down)

Jump to S1C1 S1C3

Energy calculated at B3PW91/TZVP

	hartrees
Energy at 0K	-169.873822
Energy at 298.15K	-169.877984
HF Energy	-169.873822
Nuclear repulsion energy	71.327703

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3752	3618	48.01
2	A'	3547	3420	9.30
3	A'	3111	3000	31.60
4	A'	1741	1679	281.29
5	A'	1406	1356	17.29
6	A'	1373	1324	3.87
7	A'	1191	1149	115.34
8	A'	1067	1029	176.96
9	A'	590	568	52.19
10	A"	1059	1021	0.71
11	A"	831	802	33.58
12	A"	637	615	197.93

Unscaled Zero Point Vibrational Energy (zpe) 10152.6 cm^-1
Scaled (by 0.9643) Zero Point Vibrational Energy (zpe) 9790.2 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/TZVP

A	B	C
2.38931	0.38555	0.33198

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

Geometric Data calculated at B3PW91/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.416
O2	-1.109	-0.338
N3	1.154	-0.090
H4	-0.263	1.475
H5	-0.819	-1.263
H6	1.874	0.626

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3406	1.2599	1.0921	1.8674	1.8854
O2	1.3406		2.2764	2.0009	0.9693	3.1344
N3	1.2599	2.2764		2.1117	2.2950	1.0152
H4	1.0921	2.0009	2.1117		2.7940	2.2995
H5	1.8674	0.9693	2.2950	2.7940		3.2888
H6	1.8854	3.1344	1.0152	2.2995	3.2888

picture of hydroxymethylimine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	106.778	C1	N3	H6	111.485
O2	C1	N3	122.145	O2	C1	H4	110.251
N3	C1	H4	127.603

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/TZVP Charges (e)

Number	Element	Mulliken
1	C	0.041
2	O	-0.287
3	N	-0.335
4	H	0.098
5	H	0.288
6	H	0.194

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

	x	y	z	Total
	0.097	1.073	0.000	1.077
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-19.753	3.477	0.000
y	3.477	-14.162	0.000
z	0.000	0.000	-18.897

Traceless
	x	y	z
x	-3.224	3.477	0.000
y	3.477	5.163	0.000
z	0.000	0.000	-1.939

Polar
3z²-r²	-3.878
x²-y²	-5.591
xy	3.477
xz	0.000
yz	0.000

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

	x	y	z
x	4.755	-0.001	0.000
y	-0.001	3.592	0.000
z	0.000	0.000	2.180

<r²> (average value of r²) Å²

<r²>	40.574
(<r²>)^1/2	6.370

Conformer 3 (CS CH up)

Jump to S1C1 S1C2

Energy calculated at B3PW91/TZVP

	hartrees
Energy at 0K	-169.867645
Energy at 298.15K	-169.871739
HF Energy	-169.867645
Nuclear repulsion energy	70.892198

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3789	3654	32.73
2	A'	3459	3335	7.73
3	A'	3173	3059	11.49
4	A'	1741	1678	287.84
5	A'	1422	1371	0.30
6	A'	1332	1284	31.47
7	A'	1116	1076	278.47
8	A'	1078	1039	31.04
9	A'	588	567	37.72
10	A"	1082	1043	72.28
11	A"	852	821	56.23
12	A"	529	510	82.90

Unscaled Zero Point Vibrational Energy (zpe) 10078.7 cm^-1
Scaled (by 0.9643) Zero Point Vibrational Energy (zpe) 9718.9 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/TZVP

A	B	C
2.26040	0.37848	0.32419

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

Geometric Data calculated at B3PW91/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.438
O2	-1.098	-0.355
N3	1.220	0.128
H4	-0.304	1.482
H5	-0.832	-1.284
H6	1.378	-0.881

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3537	1.2586	1.0875	1.9117	1.9073
O2	1.3537		2.3673	2.0008	0.9663	2.5308
N3	1.2586	2.3673		2.0382	2.4904	1.0216
H4	1.0875	2.0008	2.0382		2.8155	2.9003
H5	1.9117	0.9663	2.4904	2.8155		2.2459
H6	1.9073	2.5308	1.0216	2.9003	2.2459

picture of hydroxymethylimine state 1 conformation 3

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	109.849	C1	N3	H6	113.131
O2	C1	N3	129.939	O2	C1	H4	109.606
N3	C1	H4	120.455

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/TZVP Charges (e)

Number	Element	Mulliken
1	C	0.026
2	O	-0.284
3	N	-0.288
4	H	0.126
5	H	0.265
6	H	0.155

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

	x	y	z	Total
	-0.968	-1.970	0.000	2.195
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-23.389	-2.089	0.000
y	-2.089	-13.080	0.000
z	0.000	0.000	-18.847

Traceless
	x	y	z
x	-7.426	-2.089	0.000
y	-2.089	8.039	0.000
z	0.000	0.000	-0.613

Polar
3z²-r²	-1.226
x²-y²	-10.309
xy	-2.089
xz	0.000
yz	0.000

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

	x	y	z
x	4.619	-0.109	0.000
y	-0.109	3.714	0.000
z	0.000	0.000	2.178

<r²> (average value of r²) Å²

<r²>	41.146
(<r²>)^1/2	6.414