	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/TZVP

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/TZVP

	hartrees
Energy at 0K	-169.739301
Energy at 298.15K	-169.743263
HF Energy	-169.739301
Nuclear repulsion energy	70.373507

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3714	3673	54.87
2	A'	3439	3400	7.37
3	A'	2933	2900	72.34
4	A'	1704	1685	190.25
5	A'	1374	1359	6.64
6	A'	1284	1269	151.99
7	A'	1147	1134	34.34
8	A'	1014	1002	227.76
9	A'	602	595	1.83
10	A"	998	986	1.85
11	A"	802	793	76.01
12	A"	408	403	64.29

Unscaled Zero Point Vibrational Energy (zpe) 9707.8 cm^-1
Scaled (by 0.9888) Zero Point Vibrational Energy (zpe) 9599.1 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/TZVP

A	B	C
2.58253	0.36691	0.32127

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

Geometric Data calculated at PBEPBE/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.380
O2	-1.006	-0.540
N3	1.203	-0.015
H4	-0.350	1.430
H5	-1.858	-0.070
H6	1.837	0.790

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3636	1.2665	1.1067	1.9115	1.8821
O2	1.3636		2.2713	2.0761	0.9726	3.1391
N3	1.2665	2.2713		2.1216	3.0616	1.0246
H4	1.1067	2.0761	2.1216		2.1262	2.2788
H5	1.9115	0.9726	3.0616	2.1262		3.7934
H6	1.8821	3.1391	1.0246	2.2788	3.7934

picture of hydroxymethylimine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	108.656	C1	N3	H6	110.026
O2	C1	N3	119.401	O2	C1	H4	113.970
N3	C1	H4	126.630

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.049
2	O	-0.220
3	N	-0.242
4	H	0.065
5	H	0.266
6	H	0.180

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

	x	y	z	Total
	-2.038	3.231	0.000	3.820
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-14.096	1.326	0.000
y	1.326	-18.346	0.000
z	0.000	0.000	-19.119

Traceless
	x	y	z
x	4.637	1.326	0.000
y	1.326	-1.738	0.000
z	0.000	0.000	-2.898

Polar
3z²-r²	-5.796
x²-y²	4.250
xy	1.326
xz	0.000
yz	0.000

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

	x	y	z
x	5.505	-0.025	0.000
y	-0.025	3.470	0.000
z	0.000	0.000	2.243

<r²> (average value of r²) Å²

<r²>	41.796
(<r²>)^1/2	6.465

Conformer 2 (CS OH down)

Jump to S1C1 S1C3

Energy calculated at PBEPBE/TZVP

	hartrees
Energy at 0K	-169.748763
Energy at 298.15K	-169.752876
HF Energy	-169.748763
Nuclear repulsion energy	70.731726

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3593	3553	30.40
2	A'	3438	3399	5.62
3	A'	3024	2990	35.30
4	A'	1675	1656	249.02
5	A'	1353	1338	13.30
6	A'	1333	1318	5.06
7	A'	1150	1137	99.49
8	A'	1029	1017	170.84
9	A'	569	562	48.99
10	A"	1010	998	2.42
11	A"	801	792	29.87
12	A"	634	627	183.84

Unscaled Zero Point Vibrational Energy (zpe) 9803.8 cm^-1
Scaled (by 0.9888) Zero Point Vibrational Energy (zpe) 9694.0 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/TZVP

A	B	C
2.34126	0.37981	0.32680

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

Geometric Data calculated at PBEPBE/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.420
O2	-1.118	-0.340
N3	1.163	-0.093
H4	-0.273	1.486
H5	-0.811	-1.272
H6	1.888	0.631

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3522	1.2711	1.1005	1.8763	1.8995
O2	1.3522		2.2945	2.0124	0.9812	3.1589
N3	1.2711	2.2945		2.1344	2.2990	1.0243
H4	1.1005	2.0124	2.1344		2.8101	2.3239
H5	1.8763	0.9812	2.2990	2.8101		3.3019
H6	1.8995	3.1589	1.0243	2.3239	3.3019

picture of hydroxymethylimine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	105.950	C1	N3	H6	111.233
O2	C1	N3	121.981	O2	C1	H4	109.850
N3	C1	H4	128.169

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.019
2	O	-0.247
3	N	-0.294
4	H	0.097
5	H	0.274
6	H	0.190

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

	x	y	z	Total
	0.105	0.998	0.000	1.004
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-19.806	3.423	0.000
y	3.423	-14.473	0.000
z	0.000	0.000	-19.112

Traceless
	x	y	z
x	-3.014	3.423	0.000
y	3.423	4.986	0.000
z	0.000	0.000	-1.973

Polar
3z²-r²	-3.946
x²-y²	-5.333
xy	3.423
xz	0.000
yz	0.000

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

	x	y	z
x	5.005	0.062	0.000
y	0.062	3.851	0.000
z	0.000	0.000	2.248

<r²> (average value of r²) Å²

<r²>	41.151
(<r²>)^1/2	6.415

Conformer 3 (CS CH up)

Jump to S1C1 S1C2

Energy calculated at PBEPBE/TZVP

	hartrees
Energy at 0K	-169.743081
Energy at 298.15K	-169.747129
HF Energy	-169.743081
Nuclear repulsion energy	70.219334

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3634	3593	19.97
2	A'	3345	3307	9.54
3	A'	3091	3056	10.88
4	A'	1674	1655	254.99
5	A'	1378	1362	0.10
6	A'	1288	1273	28.83
7	A'	1074	1062	245.13
8	A'	1033	1022	50.47
9	A'	564	558	33.97
10	A"	1036	1025	77.75
11	A"	814	805	43.53
12	A"	536	530	73.90

Unscaled Zero Point Vibrational Energy (zpe) 9732.7 cm^-1
Scaled (by 0.9888) Zero Point Vibrational Energy (zpe) 9623.7 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/TZVP

A	B	C
2.24226	0.36994	0.31755

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

Geometric Data calculated at PBEPBE/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.438
O2	-1.110	-0.360
N3	1.233	0.135
H4	-0.311	1.488
H5	-0.830	-1.296
H6	1.395	-0.884

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3672	1.2695	1.0956	1.9224	1.9216
O2	1.3672		2.3950	2.0132	0.9779	2.5597
N3	1.2695	2.3950		2.0534	2.5105	1.0315
H4	1.0956	2.0132	2.0534		2.8324	2.9220
H5	1.9224	0.9779	2.5105	2.8324		2.2625
H6	1.9216	2.5597	1.0315	2.9220	2.2625

picture of hydroxymethylimine state 1 conformation 3

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	108.992	C1	N3	H6	112.846
O2	C1	N3	130.513	O2	C1	H4	109.166
N3	C1	H4	120.321

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.042
2	O	-0.244
3	N	-0.245
4	H	0.128
5	H	0.252
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
	-0.919	-1.954	0.000	2.160
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-23.363	-2.048	0.000
y	-2.048	-13.414	0.000
z	0.000	0.000	-19.075

Traceless
	x	y	z
x	-7.119	-2.048	0.000
y	-2.048	7.805	0.000
z	0.000	0.000	-0.686

Polar
3z²-r²	-1.372
x²-y²	-9.949
xy	-2.048
xz	0.000
yz	0.000

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

	x	y	z
x	4.866	-0.045	0.000
y	-0.045	3.985	0.000
z	0.000	0.000	2.247

<r²> (average value of r²) Å²

<r²>	41.853
(<r²>)^1/2	6.469