	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: HF/LANL2DZ

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 HF/LANL2DZ

	hartrees
Energy at 0K	-168.844454
Energy at 298.15K	-168.848402
HF Energy	-168.844454
Nuclear repulsion energy	70.545819

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 HF/LANL2DZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4097	3687	95.85
2	A'	3784	3405	14.83
3	A'	3280	2951	61.84
4	A'	1893	1704	238.06
5	A'	1542	1387	16.08
6	A'	1366	1229	191.56
7	A'	1238	1114	68.92
8	A'	1085	976	306.08
9	A'	642	578	2.44
10	A"	1180	1062	9.49
11	A"	907	816	98.68
12	A"	304	274	155.17

Unscaled Zero Point Vibrational Energy (zpe) 10658.0 cm^-1
Scaled (by 0.8999) Zero Point Vibrational Energy (zpe) 9591.2 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 HF/LANL2DZ

A	B	C
2.72562	0.36201	0.31957

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

Geometric Data calculated at HF/LANL2DZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.382
O2	-1.009	-0.541
N3	1.201	0.010
H4	-0.339	1.410
H5	-1.891	-0.187
H6	1.889	0.742

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3675	1.2579	1.0824	1.9752	1.9233
O2	1.3675		2.2777	2.0631	0.9510	3.1694
N3	1.2579	2.2777		2.0819	3.0991	1.0048
H4	1.0824	2.0631	2.0819		2.2275	2.3263
H5	1.9752	0.9510	3.0991	2.2275		3.8932
H6	1.9233	3.1694	1.0048	2.3263	3.8932

picture of hydroxymethylimine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	115.678	C1	N3	H6	115.972
O2	C1	N3	120.298	O2	C1	H4	114.226
N3	C1	H4	125.476

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/LANL2DZ Charges (e)

Number	Element	Mulliken
1	C	0.104
2	O	-0.563
3	N	-0.389
4	H	0.171
5	H	0.406
6	H	0.270

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

	x	y	z	Total
	-2.147	4.459	0.000	4.949
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-13.351	1.513	0.000
y	1.513	-18.747	0.000
z	0.000	0.000	-19.134

Traceless
	x	y	z
x	5.589	1.513	0.000
y	1.513	-2.504	0.000
z	0.000	0.000	-3.085

Polar
3z²-r²	-6.170
x²-y²	5.396
xy	1.513
xz	0.000
yz	0.000

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

	x	y	z
x	4.797	-0.076	0.000
y	-0.076	2.415	0.000
z	0.000	0.000	1.307

<r²> (average value of r²) Å²

<r²>	41.967
(<r²>)^1/2	6.478

Conformer 2 (CS OH down)

Jump to S1C1 S1C3

Energy calculated at HF/LANL2DZ

	hartrees
Energy at 0K	-168.859021
Energy at 298.15K	-168.863239
HF Energy	-168.859021
Nuclear repulsion energy	70.901852

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 HF/LANL2DZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4040	3636	84.88
2	A'	3801	3421	18.79
3	A'	3389	3049	29.92
4	A'	1852	1666	321.72
5	A'	1513	1361	32.21
6	A'	1457	1311	27.46
7	A'	1253	1127	127.68
8	A'	1106	995	263.94
9	A'	606	545	64.98
10	A"	1191	1071	1.08
11	A"	916	825	82.39
12	A"	642	578	341.48

Unscaled Zero Point Vibrational Energy (zpe) 10882.0 cm^-1
Scaled (by 0.8999) Zero Point Vibrational Energy (zpe) 9792.7 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 HF/LANL2DZ

A	B	C
2.39721	0.37714	0.32588

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

Geometric Data calculated at HF/LANL2DZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.426
O2	-1.110	-0.356
N3	1.162	-0.066
H4	-0.276	1.465
H5	-0.913	-1.291
H6	1.932	0.578

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3580	1.2624	1.0747	1.9448	1.9382
O2	1.3580		2.2908	2.0029	0.9556	3.1823
N3	1.2624	2.2908		2.1008	2.4096	1.0036
H4	1.0747	2.0029	2.1008		2.8286	2.3798
H5	1.9448	0.9556	2.4096	2.8286		3.4037
H6	1.9382	3.1823	1.0036	2.3798	3.4037

picture of hydroxymethylimine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	113.262	C1	N3	H6	117.133
O2	C1	N3	121.857	O2	C1	H4	110.298
N3	C1	H4	127.845

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/LANL2DZ Charges (e)

Number	Element	Mulliken
1	C	0.137
2	O	-0.585
3	N	-0.472
4	H	0.207
5	H	0.426
6	H	0.287

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

	x	y	z	Total
	0.544	1.477	0.000	1.574
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-20.610	4.083	0.000
y	4.083	-13.763	0.000
z	0.000	0.000	-19.140

Traceless
	x	y	z
x	-4.158	4.083	0.000
y	4.083	6.112	0.000
z	0.000	0.000	-1.954

Polar
3z²-r²	-3.908
x²-y²	-6.847
xy	4.083
xz	0.000
yz	0.000

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

	x	y	z
x	4.195	-0.104	0.000
y	-0.104	2.797	0.000
z	0.000	0.000	1.296

<r²> (average value of r²) Å²

<r²>	41.380
(<r²>)^1/2	6.433

Conformer 3 (CS CH up)

Jump to S1C1 S1C2

Energy calculated at HF/LANL2DZ

	hartrees
Energy at 0K	-168.851809
Energy at 298.15K	-168.855915
HF Energy	-168.851809
Nuclear repulsion energy	70.414081

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 HF/LANL2DZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4053	3647	57.94
2	A'	3735	3361	12.84
3	A'	3479	3130	13.95
4	A'	1840	1656	316.41
5	A'	1529	1376	0.38
6	A'	1386	1248	40.33
7	A'	1170	1053	376.77
8	A'	1110	999	82.46
9	A'	604	544	44.00
10	A"	1199	1079	104.63
11	A"	946	852	99.20
12	A"	478	430	188.24

Unscaled Zero Point Vibrational Energy (zpe) 10764.1 cm^-1
Scaled (by 0.8999) Zero Point Vibrational Energy (zpe) 9686.6 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 HF/LANL2DZ

A	B	C
2.22887	0.37114	0.31816

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

Geometric Data calculated at HF/LANL2DZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.451
O2	-1.099	-0.374
N3	1.223	0.138
H4	-0.311	1.472
H5	-0.934	-1.313
H6	1.478	-0.838

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3738	1.2621	1.0678	1.9961	1.9609
O2	1.3738		2.3772	2.0070	0.9540	2.6187
N3	1.2621	2.3772		2.0331	2.5994	1.0082
H4	1.0678	2.0070	2.0331		2.8544	2.9219
H5	1.9961	0.9540	2.5994	2.8544		2.4589
H6	1.9609	2.6187	1.0082	2.9219	2.4589

picture of hydroxymethylimine state 1 conformation 3

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	116.924	C1	N3	H6	119.056
O2	C1	N3	128.759	O2	C1	H4	109.937
N3	C1	H4	121.305

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/LANL2DZ Charges (e)

Number	Element	Mulliken
1	C	0.136
2	O	-0.596
3	N	-0.440
4	H	0.227
5	H	0.411
6	H	0.263

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

	x	y	z	Total
	-0.720	-2.332	0.000	2.440
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.905	-2.668	0.000
y	-2.668	-12.695	0.000
z	0.000	0.000	-19.135

Traceless
	x	y	z
x	-8.990	-2.668	0.000
y	-2.668	9.325	0.000
z	0.000	0.000	-0.335

Polar
3z²-r²	-0.669
x²-y²	-12.210
xy	-2.668
xz	0.000
yz	0.000

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

	x	y	z
x	3.989	-0.307	0.000
y	-0.307	3.009	0.000
z	0.000	0.000	1.368

<r²> (average value of r²) Å²

<r²>	42.155
(<r²>)^1/2	6.493