	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: BLYP/3-21G

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 BLYP/3-21G

	hartrees
Energy at 0K	-168.859781
Energy at 298.15K	-168.863660
HF Energy	-168.859781
Nuclear repulsion energy	69.082219

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 BLYP/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3337	3318	3.96
2	A'	3251	3234	2.07
3	A'	2888	2872	90.48
4	A'	1691	1682	102.79
5	A'	1375	1367	5.67
6	A'	1261	1254	105.14
7	A'	1129	1122	69.58
8	A'	951	945	276.08
9	A'	594	591	2.18
10	A"	1018	1012	1.32
11	A"	795	790	75.58
12	A"	351	349	61.35

Unscaled Zero Point Vibrational Energy (zpe) 9319.7 cm^-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 9268.4 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 BLYP/3-21G

A	B	C
2.46574	0.35505	0.31036

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

Geometric Data calculated at BLYP/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.400
O2	-1.014	-0.573
N3	1.215	0.006
H4	-0.382	1.439
H5	-1.902	-0.098
H6	1.893	0.796

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.4052	1.2769	1.1071	1.9662	1.9342
O2	1.4052		2.3028	2.1087	1.0068	3.2134
N3	1.2769	2.3028		2.1453	3.1185	1.0410
H4	1.1071	2.1087	2.1453		2.1618	2.3645
H5	1.9662	1.0068	3.1185	2.1618		3.8992
H6	1.9342	3.2134	1.0410	2.3645	3.8992

picture of hydroxymethylimine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	108.078	C1	N3	H6	112.727
O2	C1	N3	118.242	O2	C1	H4	113.616
N3	C1	H4	128.142

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/3-21G Charges (e)

Number	Element	Mulliken
1	C	0.260
2	O	-0.471
3	N	-0.511
4	H	0.143
5	H	0.336
6	H	0.244

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

	x	y	z	Total
	-1.791	3.158	0.000	3.630
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-13.128	1.369	0.000
y	1.369	-17.993	0.000
z	0.000	0.000	-18.332

Traceless
	x	y	z
x	5.035	1.369	0.000
y	1.369	-2.263	0.000
z	0.000	0.000	-2.772

Polar
3z²-r²	-5.543
x²-y²	4.865
xy	1.369
xz	0.000
yz	0.000

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

	x	y	z
x	5.000	0.136	0.000
y	0.136	2.633	0.000
z	0.000	0.000	0.964

<r²> (average value of r²) Å²

<r²>	42.498
(<r²>)^1/2	6.519

Conformer 2 (CS OH down)

Jump to S1C1 S1C3

Energy calculated at BLYP/3-21G

	hartrees
Energy at 0K	-168.872502
Energy at 298.15K	-168.876597
HF Energy	-168.872502
Nuclear repulsion energy	69.454012

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 BLYP/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3262	3244	0.06
2	A'	3247	3229	3.13
3	A'	3016	3000	46.91
4	A'	1637	1628	133.55
5	A'	1362	1355	5.62
6	A'	1335	1328	51.56
7	A'	1121	1115	63.63
8	A'	974	968	185.51
9	A'	553	550	45.18
10	A"	1025	1019	4.92
11	A"	788	784	36.36
12	A"	658	655	194.39

Unscaled Zero Point Vibrational Energy (zpe) 9488.7 cm^-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 9436.5 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 BLYP/3-21G

A	B	C
2.25148	0.36696	0.31554

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

Geometric Data calculated at BLYP/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.439
O2	-1.133	-0.370
N3	1.177	-0.068
H4	-0.324	1.488
H5	-0.788	-1.324
H6	1.940	0.639

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3925	1.2816	1.0983	1.9313	1.9507
O2	1.3925		2.3302	2.0268	1.0152	3.2353
N3	1.2816	2.3302		2.1623	2.3321	1.0405
H4	1.0983	2.0268	2.1623		2.8506	2.4186
H5	1.9313	1.0152	2.3321	2.8506		3.3613
H6	1.9507	3.2353	1.0405	2.4186	3.3613

picture of hydroxymethylimine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	105.597	C1	N3	H6	113.890
O2	C1	N3	121.189	O2	C1	H4	108.341
N3	C1	H4	130.470

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/3-21G Charges (e)

Number	Element	Mulliken
1	C	0.261
2	O	-0.482
3	N	-0.550
4	H	0.188
5	H	0.337
6	H	0.247

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

	x	y	z	Total
	0.442	0.848	0.000	0.956
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-19.033	3.157	0.000
y	3.157	-13.937	0.000
z	0.000	0.000	-18.333

Traceless
	x	y	z
x	-2.898	3.157	0.000
y	3.157	4.746	0.000
z	0.000	0.000	-1.848

Polar
3z²-r²	-3.696
x²-y²	-5.096
xy	3.157
xz	0.000
yz	0.000

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

	x	y	z
x	4.192	0.293	0.000
y	0.293	3.222	0.000
z	0.000	0.000	0.966

<r²> (average value of r²) Å²

<r²>	41.809
(<r²>)^1/2	6.466

Conformer 3 (CS CH up)

Jump to S1C1 S1C2

Energy calculated at BLYP/3-21G

	hartrees
Energy at 0K	-168.869213
Energy at 298.15K	-168.873230
HF Energy	-168.869213
Nuclear repulsion energy	68.755212

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 BLYP/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3280	3262	3.90
2	A'	3166	3148	22.96
3	A'	3108	3091	8.14
4	A'	1628	1619	124.22
5	A'	1393	1385	0.70
6	A'	1290	1283	17.93
7	A'	1090	1084	222.84
8	A'	958	953	109.99
9	A'	545	542	29.11
10	A"	1050	1044	84.78
11	A"	806	802	32.01
12	A"	534	531	96.57

Unscaled Zero Point Vibrational Energy (zpe) 9424.0 cm^-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 9372.2 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 BLYP/3-21G

A	B	C
2.21604	0.35059	0.30270

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

Geometric Data calculated at BLYP/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.442
O2	-1.135	-0.396
N3	1.253	0.178
H4	-0.352	1.475
H5	-0.829	-1.361
H6	1.483	-0.845

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.4105	1.2809	1.0920	1.9847	1.9636
O2	1.4105		2.4561	2.0284	1.0123	2.6559
N3	1.2809	2.4561		2.0644	2.5899	1.0486
H4	1.0920	2.0284	2.0644		2.8765	2.9586
H5	1.9847	1.0123	2.5899	2.8765		2.3692
H6	1.9636	2.6559	1.0486	2.9586	2.3692

picture of hydroxymethylimine state 1 conformation 3

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	108.895	C1	N3	H6	114.532
O2	C1	N3	131.666	O2	C1	H4	107.623
N3	C1	H4	120.711

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/3-21G Charges (e)

Number	Element	Mulliken
1	C	0.214
2	O	-0.470
3	N	-0.510
4	H	0.219
5	H	0.322
6	H	0.225

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

	x	y	z	Total
	-0.583	-2.118	0.000	2.197
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.395	-2.203	0.000
y	-2.203	-13.131	0.000
z	0.000	0.000	-18.378

Traceless
	x	y	z
x	-6.640	-2.203	0.000
y	-2.203	7.255	0.000
z	0.000	0.000	-0.615

Polar
3z²-r²	-1.229
x²-y²	-9.264
xy	-2.203
xz	0.000
yz	0.000

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

	x	y	z
x	3.897	-0.111	0.000
y	-0.111	3.436	0.000
z	0.000	0.000	1.028

<r²> (average value of r²) Å²

<r²>	42.923
(<r²>)^1/2	6.552