	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-pVDZ

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-pVDZ

	hartrees
Energy at 0K	-168.936826
Energy at 298.15K	-168.940900
HF Energy	-168.936826
Nuclear repulsion energy	71.557225

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-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4187	3812	123.69
2	A'	3769	3433	16.10
3	A'	3244	2954	42.22
4	A'	1909	1738	283.33
5	A'	1545	1407	31.24
6	A'	1446	1317	206.71
7	A'	1294	1179	66.13
8	A'	1150	1047	186.56
9	A'	660	601	0.65
10	A"	1158	1054	3.44
11	A"	903	823	64.16
12	A"	385	350	81.78

Unscaled Zero Point Vibrational Energy (zpe) 10824.0 cm^-1
Scaled (by 0.9106) Zero Point Vibrational Energy (zpe) 9856.3 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/aug-cc-pVDZ

A	B	C
2.74125	0.37551	0.33027

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

Geometric Data calculated at HF/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.366
O2	-0.996	-0.529
N3	1.189	-0.008
H4	-0.326	1.406
H5	-1.835	-0.101
H6	1.806	0.784

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3389	1.2464	1.0897	1.8940	1.8537
O2	1.3389		2.2456	2.0474	0.9425	3.0939
N3	1.2464	2.2456		2.0727	3.0256	1.0043
H4	1.0897	2.0474	2.0727		2.1327	2.2214
H5	1.8940	0.9425	3.0256	2.1327		3.7474
H6	1.8537	3.0939	1.0043	2.2214	3.7474

picture of hydroxymethylimine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	111.045	C1	N3	H6	110.432
O2	C1	N3	120.545	O2	C1	H4	114.530
N3	C1	H4	124.925

Electronic energy levels

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

Number	Element	Mulliken
1	C	1.077
2	O	-0.607
3	N	-0.465
4	H	-0.200
5	H	0.158
6	H	0.037

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

	x	y	z	Total
	-2.246	3.397	0.000	4.072
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-14.417	1.145	0.000
y	1.145	-18.034	0.000
z	0.000	0.000	-19.128

Traceless
	x	y	z
x	4.164	1.145	0.000
y	1.145	-1.262	0.000
z	0.000	0.000	-2.903

Polar
3z²-r²	-5.805
x²-y²	3.617
xy	1.145
xz	0.000
yz	0.000

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

	x	y	z
x	5.081	-0.063	0.000
y	-0.063	3.427	0.000
z	0.000	0.000	2.730

<r²> (average value of r²) Å²

<r²>	40.943
(<r²>)^1/2	6.399

Conformer 2 (CS OH down)

Jump to S1C1 S1C3

Energy calculated at HF/aug-cc-pVDZ

	hartrees
Energy at 0K	-168.946022
Energy at 298.15K	-168.950272
HF Energy	-168.946022
Nuclear repulsion energy	71.872145

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-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4105	3738	93.94
2	A'	3775	3438	16.96
3	A'	3306	3011	24.99
4	A'	1880	1712	382.77
5	A'	1522	1385	38.05
6	A'	1474	1342	1.51
7	A'	1302	1186	107.18
8	A'	1164	1060	206.33
9	A'	637	580	51.15
10	A"	1173	1069	0.04
11	A"	905	824	37.51
12	A"	625	570	195.81

Unscaled Zero Point Vibrational Energy (zpe) 10933.6 cm^-1
Scaled (by 0.9106) Zero Point Vibrational Energy (zpe) 9956.1 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-pVDZ

A	B	C
2.44953	0.38924	0.33587

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

Geometric Data calculated at HF/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.409
O2	-1.101	-0.340
N3	1.149	-0.083
H4	-0.247	1.466
H5	-0.844	-1.252
H6	1.852	0.634

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3313	1.2503	1.0854	1.8633	1.8652
O2	1.3313		2.2648	1.9973	0.9481	3.1088
N3	1.2503	2.2648		2.0856	2.3108	1.0037
H4	1.0854	1.9973	2.0856		2.7830	2.2575
H5	1.8633	0.9481	2.3108	2.7830		3.2899
H6	1.8652	3.1088	1.0037	2.2575	3.2899

picture of hydroxymethylimine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	108.490	C1	N3	H6	111.212
O2	C1	N3	122.599	O2	C1	H4	111.062
N3	C1	H4	126.338

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.971
2	O	-0.533
3	N	-0.442
4	H	-0.145
5	H	0.113
6	H	0.035

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

	x	y	z	Total
	-0.123	1.178	0.000	1.184
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-20.121	3.336	0.000
y	3.336	-14.088	0.000
z	0.000	0.000	-19.126

Traceless
	x	y	z
x	-3.514	3.336	0.000
y	3.336	5.536	0.000
z	0.000	0.000	-2.022

Polar
3z²-r²	-4.044
x²-y²	-6.033
xy	3.336
xz	0.000
yz	0.000

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

	x	y	z
x	4.707	-0.063	0.000
y	-0.063	3.653	0.000
z	0.000	0.000	2.729

<r²> (average value of r²) Å²

<r²>	40.343
(<r²>)^1/2	6.352

Conformer 3 (CS CH up)

Jump to S1C1 S1C2

Energy calculated at HF/aug-cc-pVDZ

	hartrees
Energy at 0K	-168.939873
Energy at 298.15K	-168.944056
HF Energy	-168.939873
Nuclear repulsion energy	71.604664

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-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4135	3766	71.67
2	A'	3701	3370	9.36
3	A'	3352	3053	13.58
4	A'	1882	1714	379.84
5	A'	1510	1375	4.85
6	A'	1467	1335	32.47
7	A'	1236	1125	290.59
8	A'	1177	1071	41.22
9	A'	641	584	37.27
10	A"	1188	1082	53.85
11	A"	939	855	83.63
12	A"	511	465	87.22

Unscaled Zero Point Vibrational Energy (zpe) 10868.9 cm^-1
Scaled (by 0.9106) Zero Point Vibrational Energy (zpe) 9897.2 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-pVDZ

A	B	C
2.26688	0.38801	0.33130

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

Geometric Data calculated at HF/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.440
O2	-1.084	-0.349
N3	1.207	0.117
H4	-0.292	1.482
H5	-0.840	-1.263
H6	1.351	-0.881

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3406	1.2495	1.0819	1.8993	1.8898
O2	1.3406		2.3378	1.9947	0.9457	2.4923
N3	1.2495	2.3378		2.0273	2.4695	1.0088
H4	1.0819	1.9947	2.0273		2.7991	2.8783
H5	1.8993	0.9457	2.4695	2.7991		2.2248
H6	1.8898	2.4923	1.0088	2.8783	2.2248

picture of hydroxymethylimine state 1 conformation 3

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	111.169	C1	N3	H6	113.186
O2	C1	N3	128.964	O2	C1	H4	110.398
N3	C1	H4	120.639

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.947
2	O	-0.499
3	N	-0.359
4	H	-0.165
5	H	0.112
6	H	-0.036

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

	x	y	z	Total
	-1.153	-1.742	0.000	2.088
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-23.565	-2.113	0.000
y	-2.113	-12.955	0.000
z	0.000	0.000	-19.086

Traceless
	x	y	z
x	-7.545	-2.113	0.000
y	-2.113	8.371	0.000
z	0.000	0.000	-0.826

Polar
3z²-r²	-1.652
x²-y²	-10.610
xy	-2.113
xz	0.000
yz	0.000

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

	x	y	z
x	4.596	-0.164	0.000
y	-0.164	3.728	0.000
z	0.000	0.000	2.725

<r²> (average value of r²) Å²

<r²>	40.589
(<r²>)^1/2	6.371