	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: PBEPBE/STO-3G

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 PBEPBE/STO-3G

	hartrees
Energy at 0K	-167.398336
Energy at 298.15K	-167.402110
HF Energy	-167.398336
Nuclear repulsion energy	67.701698

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 PBEPBE/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3609	3297	13.47
2	A'	3382	3090	14.02
3	A'	3168	2894	6.44
4	A'	1737	1587	57.19
5	A'	1473	1345	24.43
6	A'	1345	1229	30.70
7	A'	1256	1147	63.64
8	A'	1098	1004	99.35
9	A'	547	499	1.63
10	A"	995	909	3.02
11	A"	765	699	39.36
12	A"	424	388	23.98

Unscaled Zero Point Vibrational Energy (zpe) 9899.3 cm^-1
Scaled (by 0.9136) Zero Point Vibrational Energy (zpe) 9044.0 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 PBEPBE/STO-3G

A	B	C
2.23678	0.34776	0.30096

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

Geometric Data calculated at PBEPBE/STO-3G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.409
O2	-1.042	-0.555
N3	1.245	-0.054
H4	-0.343	1.478
H5	-1.891	0.039
H6	1.849	0.845

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.4195	1.3285	1.1229	1.9267	1.8996
O2	1.4195		2.3411	2.1504	1.0362	3.2118
N3	1.3285	2.3411		2.2068	3.1373	1.0826
H4	1.1229	2.1504	2.2068		2.1140	2.2817
H5	1.9267	1.0362	3.1373	2.1140		3.8257
H6	1.8996	3.2118	1.0826	2.2817	3.8257

picture of hydroxymethylimine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	102.236	C1	N3	H6	103.501
O2	C1	N3	116.807	O2	C1	H4	115.016
N3	C1	H4	128.177

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/STO-3G Charges (e)

Number	Element	Mulliken
1	C	0.056
2	O	-0.173
3	N	-0.298
4	H	0.066
5	H	0.201
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
	-2.004	2.677	0.000	3.344
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-13.877	0.975	0.000
y	0.975	-16.065	0.000
z	0.000	0.000	-16.664

Traceless
	x	y	z
x	2.487	0.975	0.000
y	0.975	-0.794	0.000
z	0.000	0.000	-1.693

Polar
3z²-r²	-3.386
x²-y²	2.188
xy	0.975
xz	0.000
yz	0.000

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

	x	y	z
x	3.715	0.222	0.000
y	0.222	1.604	0.000
z	0.000	0.000	0.440

<r²> (average value of r²) Å²

<r²>	42.740
(<r²>)^1/2	6.538

Conformer 2 (CS OH down)

Jump to S1C1 S1C3

Energy calculated at PBEPBE/STO-3G

	hartrees
Energy at 0K	-167.409733
Energy at 298.15K	-167.413666
HF Energy	-167.409733
Nuclear repulsion energy	68.284678

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 PBEPBE/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3539	3233	12.73
2	A'	3391	3098	9.56
3	A'	3265	2983	0.78
4	A'	1716	1568	88.72
5	A'	1487	1358	13.68
6	A'	1363	1245	17.66
7	A'	1205	1101	16.36
8	A'	1113	1017	71.16
9	A'	498	455	31.91
10	A"	1015	927	4.29
11	A"	778	711	58.15
12	A"	695	635	68.10

Unscaled Zero Point Vibrational Energy (zpe) 10031.8 cm^-1
Scaled (by 0.9136) Zero Point Vibrational Energy (zpe) 9165.1 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 PBEPBE/STO-3G

A	B	C
2.05857	0.36299	0.30858

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

Geometric Data calculated at PBEPBE/STO-3G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.457
O2	-1.156	-0.344
N3	1.191	-0.131
H4	-0.280	1.538
H5	-0.718	-1.289
H6	1.907	0.678

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.4060	1.3285	1.1172	1.8874	1.9197
O2	1.4060		2.3569	2.0760	1.0415	3.2289
N3	1.3285	2.3569		2.2253	2.2329	1.0806
H4	1.1172	2.0760	2.2253		2.8608	2.3496
H5	1.8874	1.0415	2.2329	2.8608		3.2804
H6	1.9197	3.2289	1.0806	2.3496	3.2804

picture of hydroxymethylimine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	99.848	C1	N3	H6	105.195
O2	C1	N3	119.030	O2	C1	H4	110.197
N3	C1	H4	130.774

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/STO-3G Charges (e)

Number	Element	Mulliken
1	C	0.058
2	O	-0.181
3	N	-0.325
4	H	0.084
5	H	0.213
6	H	0.150

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

	x	y	z	Total
	-0.199	0.755	0.000	0.781
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-17.905	2.620	0.000
y	2.620	-13.453	0.000
z	0.000	0.000	-16.659

Traceless
	x	y	z
x	-2.849	2.620	0.000
y	2.620	3.829	0.000
z	0.000	0.000	-0.980

Polar
3z²-r²	-1.960
x²-y²	-4.452
xy	2.620
xz	0.000
yz	0.000

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

	x	y	z
x	2.980	0.325	0.000
y	0.325	2.120	0.000
z	0.000	0.000	0.442

<r²> (average value of r²) Å²

<r²>	41.656
(<r²>)^1/2	6.454

Conformer 3 (CS CH up)

Jump to S1C1 S1C2

Energy calculated at PBEPBE/STO-3G

	hartrees
Energy at 0K	-167.406993
Energy at 298.15K	-167.410891
HF Energy	-167.406993
Nuclear repulsion energy	67.669486

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 PBEPBE/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3547	3241	24.92
2	A'	3347	3058	1.46
3	A'	3297	3012	40.39
4	A'	1699	1552	68.26
5	A'	1462	1336	12.70
6	A'	1439	1315	4.80
7	A'	1211	1106	61.74
8	A'	1080	987	47.89
9	A'	522	477	28.02
10	A"	1083	989	48.25
11	A"	768	702	1.72
12	A"	586	536	57.89

Unscaled Zero Point Vibrational Energy (zpe) 10020.5 cm^-1
Scaled (by 0.9136) Zero Point Vibrational Energy (zpe) 9154.7 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 PBEPBE/STO-3G

A	B	C
2.10504	0.34390	0.29561

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

Geometric Data calculated at PBEPBE/STO-3G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.453
O2	-1.160	-0.362
N3	1.290	0.134
H4	-0.300	1.524
H5	-0.754	-1.321
H6	1.309	-0.957

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.4177	1.3285	1.1129	1.9275	1.9235
O2	1.4177		2.4995	2.0733	1.0414	2.5401
N3	1.3285	2.4995		2.1120	2.5087	1.0903
H4	1.1129	2.0733	2.1120		2.8815	2.9571
H5	1.9275	1.0414	2.5087	2.8815		2.0956
H6	1.9235	2.5401	1.0903	2.9571	2.0956

picture of hydroxymethylimine state 1 conformation 3

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	102.132	C1	N3	H6	104.933
O2	C1	N3	131.029	O2	C1	H4	109.442
N3	C1	H4	119.530

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/STO-3G Charges (e)

Number	Element	Mulliken
1	C	0.051
2	O	-0.175
3	N	-0.293
4	H	0.097
5	H	0.193
6	H	0.126

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

	x	y	z	Total
	-1.172	-1.746	0.000	2.103
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-20.982	-1.500	0.000
y	-1.500	-12.810	0.000
z	0.000	0.000	-16.692

Traceless
	x	y	z
x	-6.231	-1.500	0.000
y	-1.500	6.027	0.000
z	0.000	0.000	0.203

Polar
3z²-r²	0.407
x²-y²	-8.172
xy	-1.500
xz	0.000
yz	0.000

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

	x	y	z
x	2.631	-0.105	0.000
y	-0.105	2.385	0.000
z	0.000	0.000	0.481

<r²> (average value of r²) Å²

<r²>	42.682
(<r²>)^1/2	6.533