	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/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 HF/TZVP

	hartrees
Energy at 0K	-168.966703
Energy at 298.15K	-168.970759
HF Energy	-168.966703
Nuclear repulsion energy	71.841120

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4179	3797	122.06
2	A'	3766	3422	14.06
3	A'	3221	2927	51.36
4	A'	1920	1745	279.22
5	A'	1572	1428	19.69
6	A'	1443	1311	213.13
7	A'	1286	1168	62.92
8	A'	1145	1041	210.66
9	A'	671	609	0.61
10	A"	1181	1074	7.52
11	A"	909	826	65.85
12	A"	362	329	95.52

Unscaled Zero Point Vibrational Energy (zpe) 10828.0 cm^-1
Scaled (by 0.9086) Zero Point Vibrational Energy (zpe) 9838.3 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/TZVP

A	B	C
2.78664	0.37763	0.33256

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

Geometric Data calculated at HF/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.363
O2	-0.990	-0.533
N3	1.184	0.001
H4	-0.333	1.395
H5	-1.832	-0.111
H6	1.799	0.790

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3354	1.2378	1.0845	1.8921	1.8493
O2	1.3354		2.2385	2.0371	0.9413	3.0873
N3	1.2378	2.2385		2.0601	3.0175	1.0004
H4	1.0845	2.0371	2.0601		2.1249	2.2169
H5	1.8921	0.9413	3.0175	2.1249		3.7413
H6	1.8493	3.0873	1.0004	2.2169	3.7413

picture of hydroxymethylimine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	111.240	C1	N3	H6	110.988
O2	C1	N3	120.856	O2	C1	H4	114.259
N3	C1	H4	124.886

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.139
2	O	-0.328
3	N	-0.321
4	H	0.054
5	H	0.285
6	H	0.171

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

	x	y	z	Total
	-2.235	3.680	0.000	4.305
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-14.191	1.266	0.000
y	1.266	-18.044	0.000
z	0.000	0.000	-18.882

Traceless
	x	y	z
x	4.272	1.266	0.000
y	1.266	-1.508	0.000
z	0.000	0.000	-2.764

Polar
3z²-r²	-5.529
x²-y²	3.853
xy	1.266
xz	0.000
yz	0.000

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

	x	y	z
x	4.754	-0.112	0.000
y	-0.112	2.875	0.000
z	0.000	0.000	2.057

<r²> (average value of r²) Å²

<r²>	40.644
(<r²>)^1/2	6.375

Conformer 2 (CS OH down)

Jump to S1C1 S1C3

Energy calculated at HF/TZVP

	hartrees
Energy at 0K	-168.977352
Energy at 298.15K	-168.981610
HF Energy	-168.977352
Nuclear repulsion energy	72.185037

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4096	3722	94.64
2	A'	3774	3429	15.97
3	A'	3293	2992	29.92
4	A'	1890	1718	374.99
5	A'	1543	1402	34.05
6	A'	1476	1342	4.96
7	A'	1300	1181	126.23
8	A'	1158	1052	210.66
9	A'	643	585	55.82
10	A"	1191	1083	0.72
11	A"	911	828	40.21
12	A"	632	575	228.89

Unscaled Zero Point Vibrational Energy (zpe) 10953.9 cm^-1
Scaled (by 0.9086) Zero Point Vibrational Energy (zpe) 9952.7 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/TZVP

A	B	C
2.47642	0.39253	0.33882

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

Geometric Data calculated at HF/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.407
O2	-1.095	-0.342
N3	1.143	-0.078
H4	-0.252	1.457
H5	-0.840	-1.254
H6	1.850	0.630

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3269	1.2419	1.0796	1.8616	1.8629
O2	1.3269		2.2540	1.9867	0.9472	3.1010
N3	1.2419	2.2540		2.0744	2.3058	0.9998
H4	1.0796	1.9867	2.0744		2.7741	2.2586
H5	1.8616	0.9472	2.3058	2.7741		3.2837
H6	1.8629	3.1010	0.9998	2.2586	3.2837

picture of hydroxymethylimine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	108.740	C1	N3	H6	111.951
O2	C1	N3	122.636	O2	C1	H4	110.867
N3	C1	H4	126.497

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.177
2	O	-0.366
3	N	-0.375
4	H	0.076
5	H	0.306
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
	0.042	1.272	0.000	1.273
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-20.171	3.543	0.000
y	3.543	-13.900	0.000
z	0.000	0.000	-18.888

Traceless
	x	y	z
x	-3.777	3.543	0.000
y	3.543	5.629	0.000
z	0.000	0.000	-1.852

Polar
3z²-r²	-3.705
x²-y²	-6.271
xy	3.543
xz	0.000
yz	0.000

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

	x	y	z
x	4.326	-0.129	0.000
y	-0.129	3.169	0.000
z	0.000	0.000	2.067

<r²> (average value of r²) Å²

<r²>	40.026
(<r²>)^1/2	6.327

Conformer 3 (CS CH up)

Jump to S1C1 S1C2

Energy calculated at HF/TZVP

	hartrees
Energy at 0K	-168.970675
Energy at 298.15K	-168.974856
HF Energy	-168.970675
Nuclear repulsion energy	71.892165

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4127	3749	69.05
2	A'	3697	3359	7.62
3	A'	3348	3042	15.66
4	A'	1889	1716	381.41
5	A'	1539	1398	1.74
6	A'	1452	1320	36.61
7	A'	1228	1115	308.50
8	A'	1176	1068	36.19
9	A'	648	589	45.39
10	A"	1198	1088	58.53
11	A"	945	859	95.34
12	A"	503	457	104.20

Unscaled Zero Point Vibrational Energy (zpe) 10874.8 cm^-1
Scaled (by 0.9086) Zero Point Vibrational Energy (zpe) 9880.9 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 HF/TZVP

A	B	C
2.28448	0.39122	0.33402

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

Geometric Data calculated at HF/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.439
O2	-1.078	-0.352
N3	1.200	0.122
H4	-0.294	1.473
H5	-0.840	-1.266
H6	1.357	-0.871

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3371	1.2414	1.0754	1.9006	1.8858
O2	1.3371		2.3269	1.9864	0.9447	2.4892
N3	1.2414	2.3269		2.0150	2.4672	1.0051
H4	1.0754	1.9864	2.0150		2.7931	2.8673
H5	1.9006	0.9447	2.4672	2.7931		2.2314
H6	1.8858	2.4892	1.0051	2.8673	2.2314

picture of hydroxymethylimine state 1 conformation 3

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	111.654	C1	N3	H6	113.751
O2	C1	N3	128.925	O2	C1	H4	110.383
N3	C1	H4	120.692

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.178
2	O	-0.364
3	N	-0.341
4	H	0.099
5	H	0.281
6	H	0.148

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

	x	y	z	Total
	-1.080	-1.931	0.000	2.212
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-23.888	-2.235	0.000
y	-2.235	-12.841	0.000
z	0.000	0.000	-18.822

Traceless
	x	y	z
x	-8.057	-2.235	0.000
y	-2.235	8.514	0.000
z	0.000	0.000	-0.458

Polar
3z²-r²	-0.915
x²-y²	-11.047
xy	-2.235
xz	0.000
yz	0.000

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

	x	y	z
x	4.191	-0.271	0.000
y	-0.271	3.292	0.000
z	0.000	0.000	2.065

<r²> (average value of r²) Å²

<r²>	40.361
(<r²>)^1/2	6.353