	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/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 PBEPBE/3-21G

	hartrees
Energy at 0K	-168.712845
Energy at 298.15K	-168.716741
HF Energy	-168.712845
Nuclear repulsion energy	69.289586

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/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3392	3361	8.07
2	A'	3296	3266	1.36
3	A'	2896	2870	88.66
4	A'	1710	1695	107.21
5	A'	1376	1363	5.16
6	A'	1259	1247	114.63
7	A'	1137	1127	47.68
8	A'	962	954	292.80
9	A'	598	592	2.67
10	A"	1022	1012	1.07
11	A"	798	791	83.29
12	A"	360	357	64.44

Unscaled Zero Point Vibrational Energy (zpe) 9402.9 cm^-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 9317.3 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 PBEPBE/3-21G

A	B	C
2.47822	0.35753	0.31245

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

Geometric Data calculated at PBEPBE/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.397
O2	-1.013	-0.564
N3	1.212	-0.002
H4	-0.376	1.441
H5	-1.897	-0.087
H6	1.893	0.784

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3962	1.2759	1.1091	1.9576	1.9323
O2	1.3962		2.2948	2.1033	1.0040	3.2035
N3	1.2759	2.2948		2.1450	3.1099	1.0399
H4	1.1091	2.1033	2.1450		2.1560	2.3620
H5	1.9576	1.0040	3.1099	2.1560		3.8888
H6	1.9323	3.2035	1.0399	2.3620	3.8888

picture of hydroxymethylimine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	108.182	C1	N3	H6	112.712
O2	C1	N3	118.298	O2	C1	H4	113.690
N3	C1	H4	128.012

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.242
2	O	-0.485
3	N	-0.537
4	H	0.165
5	H	0.352
6	H	0.262

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

	x	y	z	Total
	-1.846	3.233	0.000	3.723
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-12.933	1.394	0.000
y	1.394	-17.988	0.000
z	0.000	0.000	-18.425

Traceless
	x	y	z
x	5.273	1.394	0.000
y	1.394	-2.309	0.000
z	0.000	0.000	-2.964

Polar
3z²-r²	-5.929
x²-y²	5.054
xy	1.394
xz	0.000
yz	0.000

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

	x	y	z
x	4.936	0.103	0.000
y	0.103	2.628	0.000
z	0.000	0.000	0.974

<r²> (average value of r²) Å²

<r²>	42.274
(<r²>)^1/2	6.502

Conformer 2 (CS OH down)

Jump to S1C1 S1C3

Energy calculated at PBEPBE/3-21G

	hartrees
Energy at 0K	-168.726154
Energy at 298.15K	-168.730261
HF Energy	-168.726154
Nuclear repulsion energy	69.665593

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/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3305	3275	0.67
2	A'	3291	3261	3.11
3	A'	3029	3002	44.31
4	A'	1657	1642	136.72
5	A'	1364	1351	8.23
6	A'	1335	1322	44.00
7	A'	1120	1110	70.95
8	A'	989	980	186.33
9	A'	553	548	50.18
10	A"	1029	1020	6.12
11	A"	793	786	34.80
12	A"	670	664	210.37

Unscaled Zero Point Vibrational Energy (zpe) 9567.3 cm^-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 9480.3 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 PBEPBE/3-21G

A	B	C
2.25254	0.37019	0.31794

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

Geometric Data calculated at PBEPBE/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.438
O2	-1.131	-0.361
N3	1.172	-0.077
H4	-0.316	1.492
H5	-0.785	-1.314
H6	1.941	0.622

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3845	1.2806	1.0998	1.9197	1.9497
O2	1.3845		2.3203	2.0237	1.0134	3.2251
N3	1.2806	2.3203		2.1625	2.3153	1.0393
H4	1.0998	2.0237	2.1625		2.8442	2.4187
H5	1.9197	1.0134	2.3153	2.8442		3.3436
H6	1.9497	3.2251	1.0393	2.4187	3.3436

picture of hydroxymethylimine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	105.323	C1	N3	H6	113.970
O2	C1	N3	121.016	O2	C1	H4	108.552
N3	C1	H4	130.433

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.240
2	O	-0.496
3	N	-0.577
4	H	0.213
5	H	0.353
6	H	0.267

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

	x	y	z	Total
	0.454	0.864	0.000	0.976
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-18.947	3.244	0.000
y	3.244	-13.884	0.000
z	0.000	0.000	-18.426

Traceless
	x	y	z
x	-2.792	3.244	0.000
y	3.244	4.802	0.000
z	0.000	0.000	-2.010

Polar
3z²-r²	-4.021
x²-y²	-5.063
xy	3.244
xz	0.000
yz	0.000

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

	x	y	z
x	4.161	0.256	0.000
y	0.256	3.186	0.000
z	0.000	0.000	0.977

<r²> (average value of r²) Å²

<r²>	41.574
(<r²>)^1/2	6.448

Conformer 3 (CS CH up)

Jump to S1C1 S1C2

Energy calculated at PBEPBE/3-21G

	hartrees
Energy at 0K	-168.722477
Energy at 298.15K	-168.726510
HF Energy	-168.722477
Nuclear repulsion energy	68.966303

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/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3328	3297	2.35
2	A'	3204	3175	17.27
3	A'	3119	3091	9.42
4	A'	1648	1633	131.01
5	A'	1387	1374	0.39
6	A'	1296	1284	15.60
7	A'	1081	1071	234.42
8	A'	983	974	104.62
9	A'	549	544	30.99
10	A"	1052	1043	91.95
11	A"	811	804	36.36
12	A"	544	539	99.70

Unscaled Zero Point Vibrational Energy (zpe) 9501.2 cm^-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 9414.8 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/3-21G

A	B	C
2.22534	0.35325	0.30486

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

Geometric Data calculated at PBEPBE/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.439
O2	-1.132	-0.386
N3	1.251	0.169
H4	-0.343	1.478
H5	-0.834	-1.351
H6	1.475	-0.855

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.4009	1.2802	1.0937	1.9747	1.9626
O2	1.4009		2.4471	2.0238	1.0100	2.6495
N3	1.2802	2.4471		2.0629	2.5799	1.0479
H4	1.0937	2.0238	2.0629		2.8707	2.9578
H5	1.9747	1.0100	2.5799	2.8707		2.3619
H6	1.9626	2.6495	1.0479	2.9578	2.3619

picture of hydroxymethylimine state 1 conformation 3

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	108.900	C1	N3	H6	114.560
O2	C1	N3	131.712	O2	C1	H4	107.803
N3	C1	H4	120.485

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.193
2	O	-0.484
3	N	-0.535
4	H	0.245
5	H	0.337
6	H	0.242

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

	x	y	z	Total
	-0.638	-2.193	0.000	2.284
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.470	-2.197	0.000
y	-2.197	-12.967	0.000
z	0.000	0.000	-18.472

Traceless
	x	y	z
x	-6.750	-2.197	0.000
y	-2.197	7.504	0.000
z	0.000	0.000	-0.753

Polar
3z²-r²	-1.507
x²-y²	-9.503
xy	-2.197
xz	0.000
yz	0.000

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

	x	y	z
x	3.884	-0.113	0.000
y	-0.113	3.398	0.000
z	0.000	0.000	1.039

<r²> (average value of r²) Å²

<r²>	42.714
(<r²>)^1/2	6.536