	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/Def2TZVPP

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/Def2TZVPP

	hartrees
Energy at 0K	-168.991762
Energy at 298.15K	-168.996012
HF Energy	-168.991762
Nuclear repulsion energy	72.230286

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/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4110	3725	96.76
2	A'	3776	3422	16.31
3	A'	3286	2979	30.47
4	A'	1885	1709	370.68
5	A'	1535	1391	38.76
6	A'	1475	1337	4.67
7	A'	1297	1176	119.07
8	A'	1162	1053	204.80
9	A'	642	582	53.31
10	A"	1188	1077	0.38
11	A"	910	825	36.24
12	A"	626	567	201.64

Unscaled Zero Point Vibrational Energy (zpe) 10946.3 cm^-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 9921.7 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/Def2TZVPP

A	B	C
2.48825	0.39240	0.33895

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

Geometric Data calculated at HF/Def2TZVPP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.407
O2	-1.094	-0.341
N3	1.143	-0.078
H4	-0.248	1.457
H5	-0.841	-1.252
H6	1.844	0.632

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3260	1.2418	1.0786	1.8596	1.8581
O2	1.3260		2.2527	1.9874	0.9449	3.0960
N3	1.2418	2.2527		2.0717	2.3044	0.9985
H4	1.0786	1.9874	2.0717		2.7724	2.2493
H5	1.8596	0.9449	2.3044	2.7724		3.2799
H6	1.8581	3.0960	0.9985	2.2493	3.2799

picture of hydroxymethylimine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	108.787	C1	N3	H6	111.622
O2	C1	N3	122.608	O2	C1	H4	111.070
N3	C1	H4	126.321

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	0.330
2	O	-0.372
3	N	-0.428
4	H	0.065
5	H	0.240
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
	-0.111	1.158	0.000	1.163
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-19.830	3.369	0.000
y	3.369	-13.938	0.000
z	0.000	0.000	-18.852

Traceless
	x	y	z
x	-3.435	3.369	0.000
y	3.369	5.403	0.000
z	0.000	0.000	-1.968

Polar
3z²-r²	-3.936
x²-y²	-5.892
xy	3.369
xz	0.000
yz	0.000

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

	x	y	z
x	4.419	-0.071	0.000
y	-0.071	3.348	0.000
z	0.000	0.000	2.316

<r²> (average value of r²) Å²

<r²>	39.939
(<r²>)^1/2	6.320

Conformer 2 (CS OH down)

Jump to S1C1 S1C3

Energy calculated at HF/Def2TZVPP

	hartrees
Energy at 0K	-168.991763
Energy at 298.15K	-168.996015
HF Energy	-168.991763
Nuclear repulsion energy	72.232420

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/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4104	3720	97.05
2	A'	3777	3424	16.19
3	A'	3284	2977	30.33
4	A'	1886	1709	370.38
5	A'	1535	1391	38.76
6	A'	1475	1337	4.54
7	A'	1298	1177	119.93
8	A'	1162	1053	204.38
9	A'	643	583	53.16
10	A"	1188	1077	0.35
11	A"	909	824	36.15
12	A"	631	572	201.88

Unscaled Zero Point Vibrational Energy (zpe) 10946.0 cm^-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 9921.4 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 HF/Def2TZVPP

A	B	C
2.48388	0.39269	0.33908

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

Geometric Data calculated at HF/Def2TZVPP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.412
O2	-1.091	-0.346
N3	1.138	-0.078
H4	-0.251	1.458
H5	-0.820	-1.252
H6	1.829	0.643

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3284	1.2393	1.0763	1.8545	1.8438
O2	1.3284		2.2453	1.9907	0.9450	3.0831
N3	1.2393	2.2453		2.0715	2.2830	0.9989
H4	1.0763	1.9907	2.0715		2.7692	2.2340
H5	1.8545	0.9450	2.2830	2.7692		3.2571
H6	1.8438	3.0831	0.9989	2.2340	3.2571

picture of hydroxymethylimine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	108.139	C1	N3	H6	110.468
O2	C1	N3	121.916	O2	C1	H4	111.323
N3	C1	H4	126.761

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	0.330
2	O	-0.373
3	N	-0.428
4	H	0.065
5	H	0.240
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
	-0.110	1.159	0.000	1.164
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-19.830	3.366	0.000
y	3.366	-13.931	0.000
z	0.000	0.000	-18.852

Traceless
	x	y	z
x	-3.438	3.366	0.000
y	3.366	5.410	0.000
z	0.000	0.000	-1.972

Polar
3z²-r²	-3.944
x²-y²	-5.898
xy	3.366
xz	0.000
yz	0.000

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

	x	y	z
x	4.418	-0.071	0.000
y	-0.071	3.350	0.000
z	0.000	0.000	2.316

<r²> (average value of r²) Å²

<r²>	39.929
(<r²>)^1/2	6.319

Conformer 3 (CS CH up)

Jump to S1C1 S1C2

Energy calculated at HF/Def2TZVPP

	hartrees
Energy at 0K	-168.985675
Energy at 298.15K	-168.989861
HF Energy	-168.985675
Nuclear repulsion energy	71.967506

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/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4135	3748	73.27
2	A'	3702	3355	8.01
3	A'	3331	3019	16.13
4	A'	1885	1709	373.69
5	A'	1529	1386	3.54
6	A'	1465	1328	37.84
7	A'	1233	1117	308.04
8	A'	1182	1072	33.93
9	A'	649	588	38.47
10	A"	1193	1082	52.00
11	A"	947	859	91.17
12	A"	512	464	88.67

Unscaled Zero Point Vibrational Energy (zpe) 10881.8 cm^-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 9863.3 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/Def2TZVPP

A	B	C
2.29004	0.39195	0.33467

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

Geometric Data calculated at HF/Def2TZVPP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.443
O2	-1.073	-0.354
N3	1.195	0.120
H4	-0.292	1.476
H5	-0.817	-1.261
H6	1.322	-0.877

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3363	1.2384	1.0737	1.8898	1.8681
O2	1.3363		2.3171	1.9898	0.9422	2.4513
N3	1.2384	2.3171		2.0130	2.4409	1.0045
H4	1.0737	1.9898	2.0130		2.7871	2.8533
H5	1.8898	0.9422	2.4409	2.7871		2.1739
H6	1.8681	2.4513	1.0045	2.8533	2.1739

picture of hydroxymethylimine state 1 conformation 3

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	110.889	C1	N3	H6	112.380
O2	C1	N3	128.263	O2	C1	H4	110.839
N3	C1	H4	120.898

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	0.345
2	O	-0.367
3	N	-0.413
4	H	0.088
5	H	0.217
6	H	0.130

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

	x	y	z	Total
	-1.148	-1.801	0.000	2.136
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-23.299	-2.077	0.000
y	-2.077	-12.874	0.000
z	0.000	0.000	-18.796

Traceless
	x	y	z
x	-7.464	-2.077	0.000
y	-2.077	8.174	0.000
z	0.000	0.000	-0.709

Polar
3z²-r²	-1.418
x²-y²	-10.425
xy	-2.077
xz	0.000
yz	0.000

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

	x	y	z
x	4.290	-0.220	0.000
y	-0.220	3.461	0.000
z	0.000	0.000	2.326

<r²> (average value of r²) Å²

<r²>	40.180
(<r²>)^1/2	6.339