	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: PBE1PBE/6-311G**

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 PBE1PBE/6-311G**

	hartrees
Energy at 0K	-169.721166
Energy at 298.15K	-169.725176
HF Energy	-169.721166
Nuclear repulsion energy	71.068744

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 PBE1PBE/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3912	3753	80.20
2	A'	3572	3427	7.83
3	A'	3035	2911	69.43
4	A'	1796	1723	204.56
5	A'	1438	1379	14.99
6	A'	1346	1291	173.49
7	A'	1202	1153	42.48
8	A'	1077	1033	214.58
9	A'	625	600	0.98
10	A"	1053	1011	4.11
11	A"	837	803	64.01
12	A"	399	383	70.71

Unscaled Zero Point Vibrational Energy (zpe) 10145.3 cm^-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 9733.4 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 PBE1PBE/6-311G**

A	B	C
2.65796	0.37293	0.32704

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

Geometric Data calculated at PBE1PBE/6-311G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.371
O2	-1.000	-0.531
N3	1.195	-0.016
H4	-0.341	1.416
H5	-1.839	-0.068
H6	1.815	0.788

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3470	1.2560	1.0992	1.8907	1.8624
O2	1.3470		2.2542	2.0561	0.9586	3.1088
N3	1.2560	2.2542		2.1000	3.0341	1.0154
H4	1.0992	2.0561	2.1000		2.1088	2.2461
H5	1.8907	0.9586	3.0341	2.1088		3.7531
H6	1.8624	3.1088	1.0154	2.2461	3.7531

picture of hydroxymethylimine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	109.013	C1	N3	H6	109.709
O2	C1	N3	119.953	O2	C1	H4	114.006
N3	C1	H4	126.041

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-311G** Charges (e)

Number	Element	Mulliken
1	C	0.146
2	O	-0.282
3	N	-0.362
4	H	0.077
5	H	0.247
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
	-2.084	3.201	0.000	3.819
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-13.824	1.216	0.000
y	1.216	-17.729	0.000
z	0.000	0.000	-18.594

Traceless
	x	y	z
x	4.337	1.216	0.000
y	1.216	-1.519	0.000
z	0.000	0.000	-2.818

Polar
3z²-r²	-5.636
x²-y²	3.904
xy	1.216
xz	0.000
yz	0.000

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

	x	y	z
x	4.870	-0.020	0.000
y	-0.020	2.979	0.000
z	0.000	0.000	1.804

<r²> (average value of r²) Å²

<r²>	40.941
(<r²>)^1/2	6.398

Conformer 2 (CS OH down)

Jump to S1C1 S1C3

Energy calculated at PBE1PBE/6-311G**

	hartrees
Energy at 0K	-169.731483
Energy at 298.15K	-169.735661
HF Energy	-169.731483
Nuclear repulsion energy	71.435576

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 PBE1PBE/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3797	3643	50.13
2	A'	3573	3427	7.44
3	A'	3119	2993	36.27
4	A'	1768	1696	271.52
5	A'	1411	1354	24.66
6	A'	1388	1332	1.16
7	A'	1208	1159	121.07
8	A'	1086	1042	167.64
9	A'	593	569	53.72
10	A"	1064	1020	0.36
11	A"	838	804	26.57
12	A"	649	623	192.25

Unscaled Zero Point Vibrational Energy (zpe) 10246.7 cm^-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 9830.6 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 PBE1PBE/6-311G**

A	B	C
2.38770	0.38726	0.33321

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

Geometric Data calculated at PBE1PBE/6-311G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.415
O2	-1.108	-0.334
N3	1.152	-0.095
H4	-0.264	1.476
H5	-0.808	-1.254
H6	1.868	0.625

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3375	1.2601	1.0933	1.8543	1.8796
O2	1.3375		2.2726	1.9978	0.9668	3.1265
N3	1.2601	2.2726		2.1149	2.2775	1.0151
H4	1.0933	1.9978	2.1149		2.7837	2.2951
H5	1.8543	0.9668	2.2775	2.7837		3.2698
H6	1.8796	3.1265	1.0151	2.2951	3.2698

picture of hydroxymethylimine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	106.046	C1	N3	H6	110.948
O2	C1	N3	122.039	O2	C1	H4	110.132
N3	C1	H4	127.829

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-311G** Charges (e)

Number	Element	Mulliken
1	C	0.176
2	O	-0.304
3	N	-0.416
4	H	0.109
5	H	0.251
6	H	0.184

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

	x	y	z	Total
	0.070	1.003	0.000	1.005
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-19.374	3.281	0.000
y	3.281	-13.986	0.000
z	0.000	0.000	-18.599

Traceless
	x	y	z
x	-3.082	3.281	0.000
y	3.281	5.000	0.000
z	0.000	0.000	-1.919

Polar
3z²-r²	-3.837
x²-y²	-5.388
xy	3.281
xz	0.000
yz	0.000

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

	x	y	z
x	4.378	0.069	0.000
y	0.069	3.382	0.000
z	0.000	0.000	1.792

<r²> (average value of r²) Å²

<r²>	40.273
(<r²>)^1/2	6.346

Conformer 3 (CS CH up)

Jump to S1C1 S1C2

Energy calculated at PBE1PBE/6-311G**

	hartrees
Energy at 0K	-169.725834
Energy at 298.15K	-169.729949
HF Energy	-169.725834
Nuclear repulsion energy	71.025219

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 PBE1PBE/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3835	3679	33.21
2	A'	3480	3339	5.51
3	A'	3178	3049	13.39
4	A'	1768	1696	278.94
5	A'	1417	1360	0.71
6	A'	1359	1304	30.02
7	A'	1138	1092	273.14
8	A'	1102	1058	27.66
9	A'	594	570	38.03
10	A"	1084	1040	70.33
11	A"	859	824	58.14
12	A"	539	517	78.09

Unscaled Zero Point Vibrational Energy (zpe) 10176.3 cm^-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 9763.1 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 PBE1PBE/6-311G**

A	B	C
2.26558	0.38026	0.32561

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

Geometric Data calculated at PBE1PBE/6-311G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.436
O2	-1.096	-0.349
N3	1.219	0.122
H4	-0.300	1.483
H5	-0.823	-1.273
H6	1.359	-0.890

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3488	1.2592	1.0891	1.8974	1.8990
O2	1.3488		2.3635	1.9978	0.9636	2.5145
N3	1.2592	2.3635		2.0398	2.4741	1.0221
H4	1.0891	1.9978	2.0398		2.8055	2.8957
H5	1.8974	0.9636	2.4741	2.8055		2.2159
H6	1.8990	2.5145	1.0221	2.8957	2.2159

picture of hydroxymethylimine state 1 conformation 3

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	109.145	C1	N3	H6	112.286
O2	C1	N3	129.957	O2	C1	H4	109.610
N3	C1	H4	120.433

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-311G** Charges (e)

Number	Element	Mulliken
1	C	0.156
2	O	-0.302
3	N	-0.381
4	H	0.140
5	H	0.235
6	H	0.152

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

	x	y	z	Total
	-0.996	-1.892	0.000	2.138
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.884	-1.900	0.000
y	-1.900	-12.910	0.000
z	0.000	0.000	-18.581

Traceless
	x	y	z
x	-7.139	-1.900	0.000
y	-1.900	7.822	0.000
z	0.000	0.000	-0.683

Polar
3z²-r²	-1.367
x²-y²	-9.974
xy	-1.900
xz	0.000
yz	0.000

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

	x	y	z
x	4.174	-0.158	0.000
y	-0.158	3.531	0.000
z	0.000	0.000	1.819

<r²> (average value of r²) Å²

<r²>	40.799
(<r²>)^1/2	6.387