	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/aug-cc-pVTZ

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/aug-cc-pVTZ

	hartrees
Energy at 0K	-168.978258
Energy at 298.15K	-168.982345
HF Energy	-168.978258
Nuclear repulsion energy	71.880664

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/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4177	3802	126.81
2	A'	3767	3430	18.07
3	A'	3223	2935	44.08
4	A'	1907	1737	290.44
5	A'	1554	1415	26.94
6	A'	1443	1314	214.98
7	A'	1288	1173	58.65
8	A'	1150	1047	200.18
9	A'	668	609	0.78
10	A"	1172	1067	3.77
11	A"	907	826	62.91
12	A"	392	357	82.32

Unscaled Zero Point Vibrational Energy (zpe) 10824.5 cm^-1
Scaled (by 0.9104) Zero Point Vibrational Energy (zpe) 9854.6 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/aug-cc-pVTZ

A	B	C
2.78860	0.37806	0.33292

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

Geometric Data calculated at HF/aug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.363
O2	-0.991	-0.528
N3	1.184	-0.004
H4	-0.327	1.396
H5	-1.832	-0.107
H6	1.803	0.780

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3331	1.2392	1.0827	1.8911	1.8505
O2	1.3331		2.2372	2.0351	0.9399	3.0853
N3	1.2392	2.2372		2.0591	3.0170	0.9991
H4	1.0827	2.0351	2.0591		2.1265	2.2169
H5	1.8911	0.9399	3.0170	2.1265		3.7413
H6	1.8505	3.0853	0.9991	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	111.428	C1	N3	H6	111.071
O2	C1	N3	120.802	O2	C1	H4	114.389
N3	C1	H4	124.809

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.084
2	O	-0.321
3	N	-0.544
4	H	0.574
5	H	0.189
6	H	0.186

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

	x	y	z	Total
	-2.251	3.340	0.000	4.028
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-14.311	1.156	0.000
y	1.156	-17.964	0.000
z	0.000	0.000	-19.013

Traceless
	x	y	z
x	4.178	1.156	0.000
y	1.156	-1.302	0.000
z	0.000	0.000	-2.875

Polar
3z²-r²	-5.751
x²-y²	3.653
xy	1.156
xz	0.000
yz	0.000

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

	x	y	z
x	5.049	-0.051	0.000
y	-0.051	3.442	0.000
z	0.000	0.000	2.771

<r²> (average value of r²) Å²

<r²>	40.648
(<r²>)^1/2	6.376

Conformer 2 (CS OH down)

Jump to S1C1 S1C3

Energy calculated at HF/aug-cc-pVTZ

	hartrees
Energy at 0K	-168.987286
Energy at 298.15K	-168.991539
HF Energy	-168.987286
Nuclear repulsion energy	72.194652

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/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4095	3728	96.76
2	A'	3772	3434	18.71
3	A'	3287	2992	26.51
4	A'	1877	1709	386.08
5	A'	1531	1394	37.57
6	A'	1473	1341	4.36
7	A'	1296	1180	118.85
8	A'	1162	1058	202.08
9	A'	641	584	52.21
10	A"	1185	1079	0.11
11	A"	908	827	36.11
12	A"	624	569	195.25

Unscaled Zero Point Vibrational Energy (zpe) 10925.1 cm^-1
Scaled (by 0.9104) Zero Point Vibrational Energy (zpe) 9946.2 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/aug-cc-pVTZ

A	B	C
2.48444	0.39210	0.33865

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

Geometric Data calculated at HF/aug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.406
O2	-1.096	-0.339
N3	1.144	-0.079
H4	-0.247	1.456
H5	-0.845	-1.251
H6	1.849	0.629

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3256	1.2432	1.0784	1.8604	1.8623
O2	1.3256		2.2556	1.9862	0.9455	3.1000
N3	1.2432	2.2556		2.0719	2.3091	0.9988
H4	1.0784	1.9862	2.0719		2.7725	2.2531
H5	1.8604	0.9455	2.3091	2.7725		3.2852
H6	1.8623	3.1000	0.9988	2.2531	3.2852

picture of hydroxymethylimine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	108.846	C1	N3	H6	111.865
O2	C1	N3	122.786	O2	C1	H4	110.999
N3	C1	H4	126.216

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.132
2	O	-0.349
3	N	-0.551
4	H	0.631
5	H	0.226
6	H	0.175

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

	x	y	z	Total
	-0.138	1.144	0.000	1.153
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-19.959	3.317	0.000
y	3.317	-14.050	0.000
z	0.000	0.000	-19.006

Traceless
	x	y	z
x	-3.430	3.317	0.000
y	3.317	5.432	0.000
z	0.000	0.000	-2.002

Polar
3z²-r²	-4.003
x²-y²	-5.908
xy	3.317
xz	0.000
yz	0.000

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

	x	y	z
x	4.688	-0.051	0.000
y	-0.051	3.662	0.000
z	0.000	0.000	2.760

<r²> (average value of r²) Å²

<r²>	40.047
(<r²>)^1/2	6.328

Conformer 3 (CS CH up)

Jump to S1C1 S1C2

Energy calculated at HF/aug-cc-pVTZ

	hartrees
Energy at 0K	-168.981094
Energy at 298.15K	-168.985279
HF Energy	-168.981094
Nuclear repulsion energy	71.932100

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/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4125	3756	74.62
2	A'	3696	3365	9.99
3	A'	3330	3032	14.45
4	A'	1877	1709	382.48
5	A'	1526	1389	3.89
6	A'	1462	1331	39.28
7	A'	1231	1121	306.96
8	A'	1180	1075	31.32
9	A'	648	590	36.40
10	A"	1191	1085	50.63
11	A"	944	860	87.22
12	A"	506	461	85.86

Unscaled Zero Point Vibrational Energy (zpe) 10858.9 cm^-1
Scaled (by 0.9104) Zero Point Vibrational Energy (zpe) 9885.9 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/aug-cc-pVTZ

A	B	C
2.28842	0.39153	0.33433

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

Geometric Data calculated at HF/aug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.438
O2	-1.078	-0.349
N3	1.201	0.118
H4	-0.291	1.473
H5	-0.841	-1.261
H6	1.355	-0.874

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3347	1.2426	1.0754	1.8960	1.8860
O2	1.3347		2.3262	1.9844	0.9431	2.4891
N3	1.2426	2.3262		2.0157	2.4638	1.0038
H4	1.0754	1.9844	2.0157		2.7891	2.8669
H5	1.8960	0.9431	2.4638	2.7891		2.2295
H6	1.8860	2.4891	1.0038	2.8669	2.2295

picture of hydroxymethylimine state 1 conformation 3

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	111.531	C1	N3	H6	113.761
O2	C1	N3	128.958	O2	C1	H4	110.385
N3	C1	H4	120.657

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.143
2	O	-0.338
3	N	-0.539
4	H	0.637
5	H	0.181
6	H	0.202

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

	x	y	z	Total
	-1.155	-1.755	0.000	2.100
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-23.376	-2.097	0.000
y	-2.097	-12.940	0.000
z	0.000	0.000	-18.951

Traceless
	x	y	z
x	-7.431	-2.097	0.000
y	-2.097	8.224	0.000
z	0.000	0.000	-0.793

Polar
3z²-r²	-1.587
x²-y²	-10.436
xy	-2.097
xz	0.000
yz	0.000

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

	x	y	z
x	4.585	-0.151	0.000
y	-0.151	3.734	0.000
z	0.000	0.000	2.751

<r²> (average value of r²) Å²

<r²>	40.272
(<r²>)^1/2	6.346