	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: M06-2X/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 M06-2X/TZVP

	hartrees
Energy at 0K	-169.856209
Energy at 298.15K	-169.860244
HF Energy	-169.856209
Nuclear repulsion energy	71.068773

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 M06-2X/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3914	3703	100.22
2	A'	3567	3375	17.27
3	A'	3087	2921	44.83
4	A'	1801	1704	231.20
5	A'	1450	1372	9.69
6	A'	1340	1268	192.41
7	A'	1202	1137	27.21
8	A'	1064	1007	218.75
9	A'	630	596	1.41
10	A"	1072	1014	4.17
11	A"	843	798	71.86
12	A"	419	396	80.83

Unscaled Zero Point Vibrational Energy (zpe) 10193.7 cm^-1
Scaled (by 0.9462) Zero Point Vibrational Energy (zpe) 9645.3 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 M06-2X/TZVP

A	B	C
2.66931	0.37261	0.32697

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

Geometric Data calculated at M06-2X/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.373
O2	-0.997	-0.537
N3	1.193	-0.008
H4	-0.340	1.414
H5	-1.850	-0.093
H6	1.817	0.792

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3498	1.2523	1.0949	1.9073	1.8652
O2	1.3498		2.2529	2.0582	0.9610	3.1127
N3	1.2523	2.2529		2.0909	3.0436	1.0154
H4	1.0949	2.0582	2.0909		2.1327	2.2452
H5	1.9073	0.9610	3.0436	2.1327		3.7723
H6	1.8652	3.1127	1.0154	2.2452	3.7723

picture of hydroxymethylimine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	110.117	C1	N3	H6	110.236
O2	C1	N3	119.901	O2	C1	H4	114.278
N3	C1	H4	125.821

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/TZVP Charges (e)

Number	Element	Mulliken
1	C	0.074
2	O	-0.312
3	N	-0.328
4	H	0.079
5	H	0.291
6	H	0.195

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

	x	y	z	Total
	-2.087	3.513	0.000	4.087
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-14.066	1.286	0.000
y	1.286	-18.183	0.000
z	0.000	0.000	-19.035

Traceless
	x	y	z
x	4.543	1.286	0.000
y	1.286	-1.633	0.000
z	0.000	0.000	-2.910

Polar
3z²-r²	-5.820
x²-y²	4.117
xy	1.286
xz	0.000
yz	0.000

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

	x	y	z
x	5.086	-0.032	0.000
y	-0.032	3.139	0.000
z	0.000	0.000	2.160

<r²> (average value of r²) Å²

<r²>	41.207
(<r²>)^1/2	6.419

Conformer 2 (CS OH down)

Jump to S1C1 S1C3

Energy calculated at M06-2X/TZVP

	hartrees
Energy at 0K	-169.866547
Energy at 298.15K	-169.870721
HF Energy	-169.866547
Nuclear repulsion energy	71.420594

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 M06-2X/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3805	3600	68.60
2	A'	3552	3361	18.60
3	A'	3176	3006	22.54
4	A'	1770	1675	304.82
5	A'	1426	1349	18.37
6	A'	1384	1309	3.81
7	A'	1210	1145	130.74
8	A'	1081	1023	175.68
9	A'	606	574	51.68
10	A"	1088	1029	0.11
11	A"	847	801	39.04
12	A"	616	583	204.74

Unscaled Zero Point Vibrational Energy (zpe) 10280.3 cm^-1
Scaled (by 0.9462) Zero Point Vibrational Energy (zpe) 9727.2 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 M06-2X/TZVP

A	B	C
2.39007	0.38692	0.33301

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

Geometric Data calculated at M06-2X/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.416
O2	-1.106	-0.340
N3	1.151	-0.087
H4	-0.260	1.474
H5	-0.818	-1.265
H6	1.870	0.629

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3404	1.2567	1.0897	1.8698	1.8821
O2	1.3404		2.2718	2.0023	0.9688	3.1304
N3	1.2567	2.2718		2.1053	2.2944	1.0148
H4	1.0897	2.0023	2.1053		2.7957	2.2921
H5	1.8698	0.9688	2.2944	2.7957		3.2882
H6	1.8821	3.1304	1.0148	2.2921	3.2882

picture of hydroxymethylimine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	107.035	C1	N3	H6	111.466
O2	C1	N3	122.002	O2	C1	H4	110.545
N3	C1	H4	127.453

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/TZVP Charges (e)

Number	Element	Mulliken
1	C	0.111
2	O	-0.343
3	N	-0.387
4	H	0.107
5	H	0.305
6	H	0.207

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

	x	y	z	Total
	0.178	1.166	0.000	1.180
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-19.982	3.468	0.000
y	3.468	-14.156	0.000
z	0.000	0.000	-19.044

Traceless
	x	y	z
x	-3.382	3.468	0.000
y	3.468	5.357	0.000
z	0.000	0.000	-1.975

Polar
3z²-r²	-3.950
x²-y²	-5.826
xy	3.468
xz	0.000
yz	0.000

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

	x	y	z
x	4.658	-0.023	0.000
y	-0.023	3.485	0.000
z	0.000	0.000	2.168

<r²> (average value of r²) Å²

<r²>	40.568
(<r²>)^1/2	6.369

Conformer 3 (CS CH up)

Jump to S1C1 S1C2

Energy calculated at M06-2X/TZVP

	hartrees
Energy at 0K	-169.860135
Energy at 298.15K	-169.864227
HF Energy	-169.860135
Nuclear repulsion energy	71.047592

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 M06-2X/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3844	3637	48.45
2	A'	3477	3290	7.87
3	A'	3224	3050	9.04
4	A'	1779	1683	308.29
5	A'	1430	1353	0.93
6	A'	1344	1272	28.79
7	A'	1135	1074	282.37
8	A'	1084	1025	33.22
9	A'	604	571	41.20
10	A"	1102	1042	66.87
11	A"	865	818	68.29
12	A"	498	471	89.78

Unscaled Zero Point Vibrational Energy (zpe) 10192.0 cm^-1
Scaled (by 0.9462) Zero Point Vibrational Energy (zpe) 9643.7 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 M06-2X/TZVP

A	B	C
2.24098	0.38208	0.32642

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

Geometric Data calculated at M06-2X/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.442
O2	-1.092	-0.355
N3	1.215	0.125
H4	-0.302	1.485
H5	-0.827	-1.284
H6	1.362	-0.885

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3522	1.2554	1.0858	1.9135	1.9016
O2	1.3522		2.3567	2.0026	0.9657	2.5109
N3	1.2554	2.3567		2.0368	2.4808	1.0212
H4	1.0858	2.0026	2.0368		2.8179	2.8957
H5	1.9135	0.9657	2.4808	2.8179		2.2249
H6	1.9016	2.5109	1.0212	2.8957	2.2249

picture of hydroxymethylimine state 1 conformation 3

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	110.165	C1	N3	H6	112.885
O2	C1	N3	129.284	O2	C1	H4	109.977
N3	C1	H4	120.739

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/TZVP Charges (e)

Number	Element	Mulliken
1	C	0.106
2	O	-0.342
3	N	-0.347
4	H	0.132
5	H	0.281
6	H	0.170

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

	x	y	z	Total
	-0.931	-1.928	0.000	2.141
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-23.705	-2.153	0.000
y	-2.153	-13.066	0.000
z	0.000	0.000	-18.984

Traceless
	x	y	z
x	-7.680	-2.153	0.000
y	-2.153	8.278	0.000
z	0.000	0.000	-0.598

Polar
3z²-r²	-1.196
x²-y²	-10.639
xy	-2.153
xz	0.000
yz	0.000

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

	x	y	z
x	4.509	-0.147	0.000
y	-0.147	3.620	0.000
z	0.000	0.000	2.160

<r²> (average value of r²) Å²

<r²>	41.041
(<r²>)^1/2	6.406