	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/6-31G(2df,p)

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/6-31G(2df,p)

	hartrees
Energy at 0K	-169.804255
Energy at 298.15K	-169.808277
HF Energy	-169.804255
Nuclear repulsion energy	71.086632

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/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3922	3735	90.62
2	A'	3571	3401	10.85
3	A'	3083	2936	53.63
4	A'	1822	1735	208.52
5	A'	1437	1369	20.27
6	A'	1349	1285	184.09
7	A'	1215	1157	25.35
8	A'	1078	1027	196.24
9	A'	627	597	1.52
10	A"	1067	1016	5.39
11	A"	844	803	56.15
12	A"	410	391	67.95

Unscaled Zero Point Vibrational Energy (zpe) 10211.6 cm^-1
Scaled (by 0.9524) Zero Point Vibrational Energy (zpe) 9725.5 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/6-31G(2df,p)

A	B	C
2.66591	0.37296	0.32719

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

Geometric Data calculated at M06-2X/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.371
O2	-0.999	-0.531
N3	1.194	-0.016
H4	-0.338	1.415
H5	-1.844	-0.076
H6	1.817	0.787

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3463	1.2554	1.0972	1.8977	1.8641
O2	1.3463		2.2531	2.0551	0.9594	3.1094
N3	1.2554	2.2531		2.0966	3.0389	1.0160
H4	1.0972	2.0551	2.0966		2.1194	2.2451
H5	1.8977	0.9594	3.0389	2.1194		3.7617
H6	1.8641	3.1094	1.0160	2.2451	3.7617

picture of hydroxymethylimine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	109.646	C1	N3	H6	109.861
O2	C1	N3	119.965	O2	C1	H4	114.121
N3	C1	H4	125.914

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	0.137
2	O	-0.402
3	N	-0.423
4	H	0.106
5	H	0.332
6	H	0.250

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

	x	y	z	Total
	-2.049	3.023	0.000	3.652
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-13.691	1.118	0.000
y	1.118	-17.479	0.000
z	0.000	0.000	-18.441

Traceless
	x	y	z
x	4.269	1.118	0.000
y	1.118	-1.413	0.000
z	0.000	0.000	-2.856

Polar
3z²-r²	-5.712
x²-y²	3.788
xy	1.118
xz	0.000
yz	0.000

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

	x	y	z
x	4.772	0.067	0.000
y	0.067	2.956	0.000
z	0.000	0.000	1.874

<r²> (average value of r²) Å²

<r²>	40.827
(<r²>)^1/2	6.390

Conformer 2 (CS OH down)

Jump to S1C1 S1C3

Energy calculated at M06-2X/6-31G(2df,p)

	hartrees
Energy at 0K	-169.813334
Energy at 298.15K	-169.817507
HF Energy	-169.813334
Nuclear repulsion energy	71.413311

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/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3814	3632	62.81
2	A'	3552	3383	11.81
3	A'	3164	3013	31.33
4	A'	1789	1704	269.62
5	A'	1418	1351	31.40
6	A'	1394	1327	1.77
7	A'	1209	1152	120.63
8	A'	1097	1045	154.25
9	A'	603	574	47.58
10	A"	1084	1032	0.03
11	A"	850	809	27.62
12	A"	622	593	171.01

Unscaled Zero Point Vibrational Energy (zpe) 10297.5 cm^-1
Scaled (by 0.9524) Zero Point Vibrational Energy (zpe) 9807.4 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 M06-2X/6-31G(2df,p)

A	B	C
2.39554	0.38645	0.33277

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

Geometric Data calculated at M06-2X/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.414
O2	-1.108	-0.337
N3	1.153	-0.091
H4	-0.262	1.474
H5	-0.813	-1.258
H6	1.865	0.633

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3386	1.2591	1.0923	1.8590	1.8783
O2	1.3386		2.2748	1.9994	0.9671	3.1278
N3	1.2591	2.2748		2.1103	2.2864	1.0157
H4	1.0923	1.9994	2.1103		2.7874	2.2874
H5	1.8590	0.9671	2.2864	2.7874		3.2786
H6	1.8783	3.1278	1.0157	2.2874	3.2786

picture of hydroxymethylimine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	106.352	C1	N3	H6	110.861
O2	C1	N3	122.225	O2	C1	H4	110.263
N3	C1	H4	127.511

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	0.169
2	O	-0.409
3	N	-0.482
4	H	0.135
5	H	0.333
6	H	0.253

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

	x	y	z	Total
	-0.004	0.908	0.000	0.908
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-19.049	3.073	0.000
y	3.073	-13.842	0.000
z	0.000	0.000	-18.425

Traceless
	x	y	z
x	-2.915	3.073	0.000
y	3.073	4.894	0.000
z	0.000	0.000	-1.979

Polar
3z²-r²	-3.959
x²-y²	-5.206
xy	3.073
xz	0.000
yz	0.000

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

	x	y	z
x	4.317	0.116	0.000
y	0.116	3.330	0.000
z	0.000	0.000	1.873

<r²> (average value of r²) Å²

<r²>	40.179
(<r²>)^1/2	6.339

Conformer 3 (CS CH up)

Jump to S1C1 S1C2

Energy calculated at M06-2X/6-31G(2df,p)

	hartrees
Energy at 0K	-169.808030
Energy at 298.15K	-169.812142
HF Energy	-169.808030
Nuclear repulsion energy	71.082163

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/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3852	3669	40.57
2	A'	3474	3308	3.53
3	A'	3214	3061	14.46
4	A'	1796	1710	268.49
5	A'	1416	1348	2.15
6	A'	1373	1308	22.46
7	A'	1147	1093	238.21
8	A'	1101	1049	58.43
9	A'	607	578	35.52
10	A"	1100	1048	49.40
11	A"	869	827	59.75
12	A"	521	496	75.48

Unscaled Zero Point Vibrational Energy (zpe) 10234.4 cm^-1
Scaled (by 0.9524) Zero Point Vibrational Energy (zpe) 9747.2 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/6-31G(2df,p)

A	B	C
2.25391	0.38192	0.32658

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

Geometric Data calculated at M06-2X/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.438
O2	-1.094	-0.349
N3	1.218	0.120
H4	-0.299	1.485
H5	-0.820	-1.273
H6	1.349	-0.893

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3480	1.2585	1.0887	1.8977	1.8955
O2	1.3480		2.3590	1.9989	0.9641	2.5030
N3	1.2585	2.3590		2.0405	2.4683	1.0221
H4	1.0887	1.9989	2.0405		2.8069	2.8937
H5	1.8977	0.9641	2.4683	2.8069		2.2016
H6	1.8955	2.5030	1.0221	2.8937	2.2016

picture of hydroxymethylimine state 1 conformation 3

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	109.191	C1	N3	H6	112.020
O2	C1	N3	129.623	O2	C1	H4	109.778
N3	C1	H4	120.599

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	0.186
2	O	-0.416
3	N	-0.471
4	H	0.155
5	H	0.319
6	H	0.226

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

	x	y	z	Total
	-0.996	-1.764	0.000	2.026
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.346	-1.789	0.000
y	-1.789	-12.851	0.000
z	0.000	0.000	-18.402

Traceless
	x	y	z
x	-6.719	-1.789	0.000
y	-1.789	7.523	0.000
z	0.000	0.000	-0.804

Polar
3z²-r²	-1.607
x²-y²	-9.494
xy	-1.789
xz	0.000
yz	0.000

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

	x	y	z
x	4.061	-0.207	0.000
y	-0.207	3.576	0.000
z	0.000	0.000	1.893

<r²> (average value of r²) Å²

<r²>	40.550
(<r²>)^1/2	6.368