	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/Def2TZVPP

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/Def2TZVPP

	hartrees
Energy at 0K	-169.759402
Energy at 298.15K	-169.763507
HF Energy	-169.759402
Nuclear repulsion energy	70.789012

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/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3603	3560	32.14
2	A'	3442	3400	5.55
3	A'	3023	2986	34.23
4	A'	1673	1652	247.05
5	A'	1342	1326	20.23
6	A'	1333	1317	1.03
7	A'	1148	1134	95.63
8	A'	1034	1022	166.51
9	A'	569	562	46.73
10	A"	1003	991	1.60
11	A"	800	790	27.09
12	A"	630	622	159.91

Unscaled Zero Point Vibrational Energy (zpe) 9799.5 cm^-1
Scaled (by 0.9879) Zero Point Vibrational Energy (zpe) 9680.9 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/Def2TZVPP

A	B	C
2.34455	0.38039	0.32729

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

Geometric Data calculated at PBEPBE/Def2TZVPP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.415
O2	-1.118	-0.336
N3	1.164	-0.091
H4	-0.263	1.482
H5	-0.837	-1.269
H6	1.898	0.619

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3466	1.2691	1.0998	1.8803	1.9092
O2	1.3466		2.2956	2.0089	0.9754	3.1641
N3	1.2691	2.2956		2.1243	2.3222	1.0213
H4	1.0998	2.0089	2.1243		2.8108	2.3275
H5	1.8803	0.9754	2.3222	2.8108		3.3237
H6	1.9092	3.1641	1.0213	2.3275	3.3237

picture of hydroxymethylimine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	107.064	C1	N3	H6	112.489
O2	C1	N3	122.689	O2	C1	H4	109.993
N3	C1	H4	127.318

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	0.064
2	O	-0.232
3	N	-0.284
4	H	0.079
5	H	0.212
6	H	0.160

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

	x	y	z	Total
	-0.021	0.919	0.000	0.919
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-19.557	3.226	0.000
y	3.226	-14.527	0.000
z	0.000	0.000	-19.040

Traceless
	x	y	z
x	-2.774	3.226	0.000
y	3.226	4.771	0.000
z	0.000	0.000	-1.997

Polar
3z²-r²	-3.995
x²-y²	-5.030
xy	3.226
xz	0.000
yz	0.000

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

	x	y	z
x	5.094	0.105	0.000
y	0.105	4.024	0.000
z	0.000	0.000	2.503

<r²> (average value of r²) Å²

<r²>	41.048
(<r²>)^1/2	6.407

Conformer 2 (CS OH down)

Jump to S1C1 S1C3

Energy calculated at PBEPBE/Def2TZVPP

	hartrees
Energy at 0K	-169.759402
Energy at 298.15K	-169.763506
HF Energy	-169.759402
Nuclear repulsion energy	70.785974

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/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3606	3563	32.24
2	A'	3441	3399	5.52
3	A'	3025	2988	34.05
4	A'	1673	1652	246.54
5	A'	1342	1326	20.23
6	A'	1333	1317	1.01
7	A'	1147	1133	94.80
8	A'	1034	1021	167.54
9	A'	569	562	46.76
10	A"	1002	990	1.55
11	A"	800	790	27.46
12	A"	628	620	159.58

Unscaled Zero Point Vibrational Energy (zpe) 9799.2 cm^-1
Scaled (by 0.9879) Zero Point Vibrational Energy (zpe) 9680.7 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/Def2TZVPP

A	B	C
2.34326	0.38040	0.32727

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

Geometric Data calculated at PBEPBE/Def2TZVPP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.421
O2	-1.118	-0.339
N3	1.162	-0.095
H4	-0.266	1.487
H5	-0.812	-1.269
H6	1.886	0.628

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3516	1.2715	1.0988	1.8743	1.8978
O2	1.3516		2.2931	2.0145	0.9792	3.1561
N3	1.2715	2.2931		2.1315	2.2963	1.0236
H4	1.0988	2.0145	2.1315		2.8090	2.3176
H5	1.8743	0.9792	2.2963	2.8090		3.2981
H6	1.8978	3.1561	1.0236	2.3176	3.2981

picture of hydroxymethylimine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	105.954	C1	N3	H6	111.096
O2	C1	N3	121.872	O2	C1	H4	110.167
N3	C1	H4	127.961

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	0.064
2	O	-0.232
3	N	-0.284
4	H	0.079
5	H	0.212
6	H	0.160

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

	x	y	z	Total
	-0.018	0.921	0.000	0.921
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-19.560	3.222	0.000
y	3.222	-14.524	0.000
z	0.000	0.000	-19.039

Traceless
	x	y	z
x	-2.778	3.222	0.000
y	3.222	4.775	0.000
z	0.000	0.000	-1.997

Polar
3z²-r²	-3.994
x²-y²	-5.036
xy	3.222
xz	0.000
yz	0.000

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

	x	y	z
x	5.094	0.105	0.000
y	0.105	4.023	0.000
z	0.000	0.000	2.503

<r²> (average value of r²) Å²

<r²>	41.048
(<r²>)^1/2	6.407

Conformer 3 (CS CH up)

Jump to S1C1 S1C2

Energy calculated at PBEPBE/Def2TZVPP

	hartrees
Energy at 0K	-169.754228
Energy at 298.15K	-169.758268
HF Energy	-169.754228
Nuclear repulsion energy	70.321859

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/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3650	3606	22.56
2	A'	3352	3311	8.34
3	A'	3082	3044	10.95
4	A'	1673	1653	247.57
5	A'	1362	1345	0.70
6	A'	1301	1286	30.17
7	A'	1078	1065	246.82
8	A'	1040	1028	47.85
9	A'	565	558	29.62
10	A"	1024	1012	68.60
11	A"	816	806	42.02
12	A"	530	523	62.97

Unscaled Zero Point Vibrational Energy (zpe) 9736.4 cm^-1
Scaled (by 0.9879) Zero Point Vibrational Energy (zpe) 9618.6 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 PBEPBE/Def2TZVPP

A	B	C
2.23729	0.37172	0.31876

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

Geometric Data calculated at PBEPBE/Def2TZVPP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.440
O2	-1.109	-0.355
N3	1.231	0.128
H4	-0.306	1.491
H5	-0.824	-1.288
H6	1.383	-0.892

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3644	1.2703	1.0950	1.9145	1.9193
O2	1.3644		2.3897	2.0131	0.9756	2.5486
N3	1.2703	2.3897		2.0551	2.4962	1.0304
H4	1.0950	2.0131	2.0551		2.8271	2.9204
H5	1.9145	0.9756	2.4962	2.8271		2.2422
H6	1.9193	2.5486	1.0304	2.9204	2.2422

picture of hydroxymethylimine state 1 conformation 3

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	108.665	C1	N3	H6	112.653
O2	C1	N3	130.151	O2	C1	H4	109.387
N3	C1	H4	120.462

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	0.066
2	O	-0.227
3	N	-0.259
4	H	0.106
5	H	0.191
6	H	0.122

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

	x	y	z	Total
	-0.976	-1.793	0.000	2.041
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.882	-1.897	0.000
y	-1.897	-13.469	0.000
z	0.000	0.000	-19.000

Traceless
	x	y	z
x	-6.648	-1.897	0.000
y	-1.897	7.472	0.000
z	0.000	0.000	-0.824

Polar
3z²-r²	-1.649
x²-y²	-9.413
xy	-1.897
xz	0.000
yz	0.000

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

	x	y	z
x	4.945	-0.032	0.000
y	-0.032	4.142	0.000
z	0.000	0.000	2.518

<r²> (average value of r²) Å²

<r²>	41.628
(<r²>)^1/2	6.452