	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: LSDA/STO-3G

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 LSDA/STO-3G

	hartrees
Energy at 0K	-166.686108
Energy at 298.15K	-166.689925
HF Energy	-166.686108
Nuclear repulsion energy	68.411848

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 LSDA/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3697	3311	10.08
2	A'	3473	3110	7.52
3	A'	3218	2881	4.73
4	A'	1785	1598	63.07
5	A'	1455	1303	29.94
6	A'	1362	1220	33.69
7	A'	1254	1123	37.17
8	A'	1113	997	137.25
9	A'	561	503	2.04
10	A"	1011	905	3.12
11	A"	784	702	47.06
12	A"	444	397	26.66

Unscaled Zero Point Vibrational Energy (zpe) 10078.4 cm^-1
Scaled (by 0.8955) Zero Point Vibrational Energy (zpe) 9025.2 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 LSDA/STO-3G

A	B	C
2.29987	0.35472	0.30732

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

Geometric Data calculated at LSDA/STO-3G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.402
O2	-1.032	-0.543
N3	1.232	-0.057
H4	-0.338	1.468
H5	-1.878	0.043
H6	1.850	0.822

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3997	1.3146	1.1179	1.9120	1.8967
O2	1.3997		2.3160	2.1275	1.0289	3.1888
N3	1.3146	2.3160		2.1880	3.1116	1.0737
H4	1.1179	2.1275	2.1880		2.0983	2.2807
H5	1.9120	1.0289	3.1116	2.0983		3.8081
H6	1.8967	3.1888	1.0737	2.2807	3.8081

picture of hydroxymethylimine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	102.797	C1	N3	H6	104.696
O2	C1	N3	117.104	O2	C1	H4	114.900
N3	C1	H4	127.996

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.037
2	O	-0.183
3	N	-0.316
4	H	0.079
5	H	0.218
6	H	0.165

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

	x	y	z	Total
	-2.044	2.821	0.000	3.483
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-13.460	1.030	0.000
y	1.030	-15.999	0.000
z	0.000	0.000	-16.629

Traceless
	x	y	z
x	2.854	1.030	0.000
y	1.030	-0.954	0.000
z	0.000	0.000	-1.900

Polar
3z²-r²	-3.800
x²-y²	2.539
xy	1.030
xz	0.000
yz	0.000

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

	x	y	z
x	3.620	0.198	0.000
y	0.198	1.535	0.000
z	0.000	0.000	0.430

<r²> (average value of r²) Å²

<r²>	41.992
(<r²>)^1/2	6.480

Conformer 2 (CS OH down)

Jump to S1C1 S1C3

Energy calculated at LSDA/STO-3G

	hartrees
Energy at 0K	-166.699185
Energy at 298.15K	-166.703145
HF Energy	-166.699185
Nuclear repulsion energy	69.075637

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 LSDA/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3604	3227	8.55
2	A'	3480	3117	3.95
3	A'	3322	2975	0.01
4	A'	1755	1572	86.21
5	A'	1484	1329	14.26
6	A'	1372	1229	15.33
7	A'	1195	1070	24.50
8	A'	1135	1016	81.78
9	A'	490	439	38.02
10	A"	1031	923	6.72
11	A"	789	706	59.25
12	A"	742	665	83.03

Unscaled Zero Point Vibrational Energy (zpe) 10198.9 cm^-1
Scaled (by 0.8955) Zero Point Vibrational Energy (zpe) 9133.1 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 LSDA/STO-3G

A	B	C
2.07421	0.37431	0.31709

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

Geometric Data calculated at LSDA/STO-3G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.457
O2	-1.142	-0.329
N3	1.170	-0.144
H4	-0.264	1.537
H5	-0.699	-1.266
H6	1.913	0.628

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3869	1.3151	1.1117	1.8602	1.9205
O2	1.3869		2.3191	2.0630	1.0361	3.2015
N3	1.3151	2.3191		2.2096	2.1801	1.0717
H4	1.1117	2.0630	2.2096		2.8372	2.3593
H5	1.8602	1.0361	2.1801	2.8372		3.2268
H6	1.9205	3.2015	1.0717	2.3593	3.2268

picture of hydroxymethylimine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	99.278	C1	N3	H6	106.706
O2	C1	N3	118.217	O2	C1	H4	110.828
N3	C1	H4	130.955

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.039
2	O	-0.190
3	N	-0.345
4	H	0.100
5	H	0.228
6	H	0.167

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

	x	y	z	Total
	-0.082	0.803	0.000	0.807
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-17.618	2.690	0.000
y	2.690	-13.342	0.000
z	0.000	0.000	-16.625

Traceless
	x	y	z
x	-2.634	2.690	0.000
y	2.690	3.779	0.000
z	0.000	0.000	-1.145

Polar
3z²-r²	-2.290
x²-y²	-4.275
xy	2.690
xz	0.000
yz	0.000

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

	x	y	z
x	2.899	0.283	0.000
y	0.283	2.030	0.000
z	0.000	0.000	0.433

<r²> (average value of r²) Å²

<r²>	40.765
(<r²>)^1/2	6.385

Conformer 3 (CS CH up)

Jump to S1C1 S1C2

Energy calculated at LSDA/STO-3G

	hartrees
Energy at 0K	-166.695268
Energy at 298.15K	-166.699203
HF Energy	-166.695268
Nuclear repulsion energy	68.437677

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 LSDA/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3622	3244	19.48
2	A'	3395	3040	2.91
3	A'	3375	3022	31.52
4	A'	1740	1559	69.23
5	A'	1463	1310	7.34
6	A'	1429	1280	8.46
7	A'	1202	1076	81.36
8	A'	1117	1000	49.39
9	A'	524	469	33.18
10	A"	1090	976	55.48
11	A"	791	709	2.60
12	A"	618	553	65.57

Unscaled Zero Point Vibrational Energy (zpe) 10183.1 cm^-1
Scaled (by 0.8955) Zero Point Vibrational Energy (zpe) 9118.9 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 LSDA/STO-3G

A	B	C
2.11191	0.35465	0.30365

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

Geometric Data calculated at LSDA/STO-3G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.453
O2	-1.145	-0.349
N3	1.272	0.118
H4	-0.289	1.522
H5	-0.744	-1.303
H6	1.287	-0.965

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3976	1.3156	1.1080	1.9074	1.9149
O2	1.3976		2.4617	2.0574	1.0350	2.5091
N3	1.3156	2.4617		2.1004	2.4670	1.0824
H4	1.1080	2.0574	2.1004		2.8620	2.9447
H5	1.9074	1.0350	2.4670	2.8620		2.0600
H6	1.9149	2.5091	1.0824	2.9447	2.0600

picture of hydroxymethylimine state 1 conformation 3

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	102.239	C1	N3	H6	105.564
O2	C1	N3	130.246	O2	C1	H4	109.857
N3	C1	H4	119.898

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.032
2	O	-0.185
3	N	-0.311
4	H	0.114
5	H	0.208
6	H	0.141

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

	x	y	z	Total
	-1.200	-1.837	0.000	2.194
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.065	-1.536	0.000
y	-1.536	-12.506	0.000
z	0.000	0.000	-16.660

Traceless
	x	y	z
x	-6.482	-1.536	0.000
y	-1.536	6.356	0.000
z	0.000	0.000	0.126

Polar
3z²-r²	0.251
x²-y²	-8.559
xy	-1.536
xz	0.000
yz	0.000

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

	x	y	z
x	2.541	-0.112	0.000
y	-0.112	2.316	0.000
z	0.000	0.000	0.476

<r²> (average value of r²) Å²

<r²>	41.816
(<r²>)^1/2	6.467