	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/6-31G(2df,p)

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/6-31G(2df,p)

	hartrees
Energy at 0K	-168.998225
Energy at 298.15K	-169.002216
HF Energy	-168.998225
Nuclear repulsion energy	71.013651

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/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3754	3694	67.30
2	A'	3484	3429	12.63
3	A'	2929	2882	65.58
4	A'	1773	1745	187.29
5	A'	1368	1346	16.83
6	A'	1297	1276	158.76
7	A'	1163	1144	23.27
8	A'	1025	1009	217.12
9	A'	610	600	2.59
10	A"	996	980	4.02
11	A"	806	793	64.00
12	A"	434	427	56.92

Unscaled Zero Point Vibrational Energy (zpe) 9819.5 cm^-1
Scaled (by 0.984) Zero Point Vibrational Energy (zpe) 9662.4 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/6-31G(2df,p)

A	B	C
2.63355	0.37443	0.32782

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

Geometric Data calculated at LSDA/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.371
O2	-1.001	-0.519
N3	1.193	-0.032
H4	-0.340	1.429
H5	-1.847	-0.042
H6	1.843	0.759

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3391	1.2592	1.1113	1.8923	1.8831
O2	1.3391		2.2467	2.0567	0.9711	3.1173
N3	1.2592	2.2467		2.1180	3.0395	1.0240
H4	1.1113	2.0567	2.1180		2.1055	2.2834
H5	1.8923	0.9711	3.0395	2.1055		3.7753
H6	1.8831	3.1173	1.0240	2.2834	3.7753

picture of hydroxymethylimine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	108.951	C1	N3	H6	110.706
O2	C1	N3	119.667	O2	C1	H4	113.817
N3	C1	H4	126.516

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.005
2	O	-0.297
3	N	-0.386
4	H	0.104
5	H	0.328
6	H	0.256

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

	x	y	z	Total
	-2.053	2.842	0.000	3.505
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-13.444	1.187	0.000
y	1.187	-17.632	0.000
z	0.000	0.000	-18.471

Traceless
	x	y	z
x	4.608	1.187	0.000
y	1.187	-1.674	0.000
z	0.000	0.000	-2.933

Polar
3z²-r²	-5.867
x²-y²	4.188
xy	1.187
xz	0.000
yz	0.000

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

	x	y	z
x	5.048	0.039	0.000
y	0.039	3.121	0.000
z	0.000	0.000	1.892

<r²> (average value of r²) Å²

<r²>	40.813
(<r²>)^1/2	6.389

Conformer 2 (CS OH down)

Jump to S1C1 S1C3

Energy calculated at LSDA/6-31G(2df,p)

	hartrees
Energy at 0K	-169.007772
Energy at 298.15K	-169.011900
HF Energy	-169.007772
Nuclear repulsion energy	71.391986

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/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3603	3545	35.56
2	A'	3477	3422	10.45
3	A'	3021	2973	31.28
4	A'	1740	1712	225.83
5	A'	1358	1336	20.83
6	A'	1330	1308	4.16
7	A'	1157	1139	139.16
8	A'	1043	1027	119.60
9	A'	568	559	54.52
10	A"	1006	990	0.62
11	A"	809	796	15.85
12	A"	662	652	171.47

Unscaled Zero Point Vibrational Energy (zpe) 9886.7 cm^-1
Scaled (by 0.984) Zero Point Vibrational Energy (zpe) 9728.5 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 LSDA/6-31G(2df,p)

A	B	C
2.35490	0.38976	0.33441

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

Geometric Data calculated at LSDA/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.417
O2	-1.109	-0.318
N3	1.147	-0.113
H4	-0.258	1.491
H5	-0.794	-1.248
H6	1.891	0.591

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3303	1.2636	1.1049	1.8446	1.8994
O2	1.3303		2.2651	1.9995	0.9820	3.1347
N3	1.2636	2.2651		2.1326	2.2482	1.0243
H4	1.1049	1.9995	2.1326		2.7914	2.3305
H5	1.8446	0.9820	2.2482	2.7914		3.2543
H6	1.8994	3.1347	1.0243	2.3305	3.2543

picture of hydroxymethylimine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	104.829	C1	N3	H6	111.812
O2	C1	N3	121.653	O2	C1	H4	110.048
N3	C1	H4	128.298

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	0.028
2	O	-0.300
3	N	-0.446
4	H	0.138
5	H	0.322
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
	-0.016	0.794	0.000	0.794
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-18.668	3.072	0.000
y	3.072	-14.164	0.000
z	0.000	0.000	-18.455

Traceless
	x	y	z
x	-2.359	3.072	0.000
y	3.072	4.398	0.000
z	0.000	0.000	-2.039

Polar
3z²-r²	-4.079
x²-y²	-4.504
xy	3.072
xz	0.000
yz	0.000

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

	x	y	z
x	4.493	0.173	0.000
y	0.173	3.572	0.000
z	0.000	0.000	1.889

<r²> (average value of r²) Å²

<r²>	40.068
(<r²>)^1/2	6.330

Conformer 3 (CS CH up)

Jump to S1C1 S1C2

Energy calculated at LSDA/6-31G(2df,p)

	hartrees
Energy at 0K	-169.001991
Energy at 298.15K	-169.006069
HF Energy	-169.001991
Nuclear repulsion energy	70.958704

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/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3655	3597	20.98
2	A'	3376	3322	4.42
3	A'	3081	3032	9.27
4	A'	1741	1713	234.62
5	A'	1345	1324	0.27
6	A'	1311	1290	24.14
7	A'	1109	1091	148.82
8	A'	1037	1021	136.37
9	A'	573	564	35.53
10	A"	1027	1011	58.13
11	A"	827	814	48.80
12	A"	567	558	62.52

Unscaled Zero Point Vibrational Energy (zpe) 9825.1 cm^-1
Scaled (by 0.984) Zero Point Vibrational Energy (zpe) 9667.9 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/6-31G(2df,p)

A	B	C
2.24804	0.38145	0.32611

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

Geometric Data calculated at LSDA/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.434
O2	-1.098	-0.335
N3	1.220	0.110
H4	-0.295	1.494
H5	-0.814	-1.271
H6	1.356	-0.913

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3411	1.2625	1.1008	1.8893	1.9115
O2	1.3411		2.3610	1.9984	0.9777	2.5216
N3	1.2625	2.3610		2.0527	2.4585	1.0319
H4	1.1008	1.9984	2.0527		2.8136	2.9195
H5	1.8893	0.9777	2.4585	2.8136		2.1993
H6	1.9115	2.5216	1.0319	2.9195	2.1993

picture of hydroxymethylimine state 1 conformation 3

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	108.098	C1	N3	H6	112.446
O2	C1	N3	130.106	O2	C1	H4	109.455
N3	C1	H4	120.439

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	0.045
2	O	-0.310
3	N	-0.429
4	H	0.161
5	H	0.307
6	H	0.226

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

	x	y	z	Total
	-1.062	-1.834	0.000	2.120
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.141	-1.650	0.000
y	-1.650	-12.992	0.000
z	0.000	0.000	-18.437

Traceless
	x	y	z
x	-6.427	-1.650	0.000
y	-1.650	7.297	0.000
z	0.000	0.000	-0.870

Polar
3z²-r²	-1.740
x²-y²	-9.149
xy	-1.650
xz	0.000
yz	0.000

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

	x	y	z
x	4.218	-0.144	0.000
y	-0.144	3.833	0.000
z	0.000	0.000	1.913

<r²> (average value of r²) Å²

<r²>	40.613
(<r²>)^1/2	6.373