	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/aug-cc-pVTZ

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/aug-cc-pVTZ

	hartrees
Energy at 0K	-169.869119
Energy at 298.15K	-169.873154
HF Energy	-169.869119
Nuclear repulsion energy	71.093827

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/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3905	3732	105.80
2	A'	3563	3406	22.05
3	A'	3091	2954	39.55
4	A'	1791	1712	242.38
5	A'	1426	1363	17.30
6	A'	1335	1276	187.80
7	A'	1201	1148	26.49
8	A'	1068	1020	211.86
9	A'	626	599	1.41
10	A"	1059	1013	2.59
11	A"	840	802	63.30
12	A"	422	403	70.20

Unscaled Zero Point Vibrational Energy (zpe) 10164.0 cm^-1
Scaled (by 0.9557) Zero Point Vibrational Energy (zpe) 9713.7 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/aug-cc-pVTZ

A	B	C
2.67794	0.37251	0.32702

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

Geometric Data calculated at M06-2X/aug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.373
O2	-0.998	-0.535
N3	1.193	-0.009
H4	-0.337	1.412
H5	-1.850	-0.093
H6	1.819	0.789

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3488	1.2527	1.0931	1.9074	1.8660
O2	1.3488		2.2532	2.0561	0.9597	3.1125
N3	1.2527	2.2532		2.0888	3.0440	1.0142
H4	1.0931	2.0561	2.0888		2.1336	2.2448
H5	1.9074	0.9597	3.0440	2.1336		3.7732
H6	1.8660	3.1125	1.0142	2.2448	3.7732

picture of hydroxymethylimine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	110.294	C1	N3	H6	110.367
O2	C1	N3	119.981	O2	C1	H4	114.296
N3	C1	H4	125.724

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.039
2	O	-0.361
3	N	-0.549
4	H	0.479
5	H	0.246
6	H	0.146

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

	x	y	z	Total
	-2.086	3.177	0.000	3.800
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-14.279	1.180	0.000
y	1.180	-18.138	0.000
z	0.000	0.000	-19.159

Traceless
	x	y	z
x	4.370	1.180	0.000
y	1.180	-1.419	0.000
z	0.000	0.000	-2.951

Polar
3z²-r²	-5.902
x²-y²	3.859
xy	1.180
xz	0.000
yz	0.000

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

	x	y	z
x	5.466	0.021	0.000
y	0.021	3.755	0.000
z	0.000	0.000	2.920

<r²> (average value of r²) Å²

<r²>	41.261
(<r²>)^1/2	6.423

Conformer 2 (CS OH down)

Jump to S1C1 S1C3

Energy calculated at M06-2X/aug-cc-pVTZ

	hartrees
Energy at 0K	-169.877820
Energy at 298.15K	-169.881982
HF Energy	-169.877820
Nuclear repulsion energy	71.425209

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/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3799	3631	72.17
2	A'	3546	3389	21.61
3	A'	3168	3027	20.38
4	A'	1760	1682	314.87
5	A'	1411	1348	23.12
6	A'	1378	1317	3.08
7	A'	1202	1149	120.10
8	A'	1087	1039	173.22
9	A'	605	578	47.92
10	A"	1077	1030	0.24
11	A"	840	803	34.23
12	A"	600	573	171.89

Unscaled Zero Point Vibrational Energy (zpe) 10235.3 cm^-1
Scaled (by 0.9557) Zero Point Vibrational Energy (zpe) 9781.8 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/aug-cc-pVTZ

A	B	C
2.39674	0.38648	0.33281

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

Geometric Data calculated at M06-2X/aug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.415
O2	-1.107	-0.341
N3	1.152	-0.087
H4	-0.256	1.473
H5	-0.822	-1.265
H6	1.867	0.632

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3403	1.2568	1.0886	1.8705	1.8798
O2	1.3403		2.2733	2.0034	0.9672	3.1291
N3	1.2568	2.2733		2.1017	2.2991	1.0139
H4	1.0886	2.0034	2.1017		2.7960	2.2839
H5	1.8705	0.9672	2.2991	2.7960		3.2910
H6	1.8798	3.1291	1.0139	2.2839	3.2910

picture of hydroxymethylimine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	107.197	C1	N3	H6	111.304
O2	C1	N3	122.132	O2	C1	H4	110.714
N3	C1	H4	127.154

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.037
2	O	-0.404
3	N	-0.536
4	H	0.528
5	H	0.291
6	H	0.158

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

	x	y	z	Total
	0.007	1.048	0.000	1.048
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-19.862	3.223	0.000
y	3.223	-14.320	0.000
z	0.000	0.000	-19.156

Traceless
	x	y	z
x	-3.124	3.223	0.000
y	3.223	5.189	0.000
z	0.000	0.000	-2.065

Polar
3z²-r²	-4.130
x²-y²	-5.543
xy	3.223
xz	0.000
yz	0.000

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

	x	y	z
x	5.072	0.053	0.000
y	0.053	4.014	0.000
z	0.000	0.000	2.906

<r²> (average value of r²) Å²

<r²>	40.613
(<r²>)^1/2	6.373

Conformer 3 (CS CH up)

Jump to S1C1 S1C2

Energy calculated at M06-2X/aug-cc-pVTZ

	hartrees
Energy at 0K	-169.871986
Energy at 298.15K	-169.876069
HF Energy	-169.871986
Nuclear repulsion energy	71.082022

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/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3837	3667	54.23
2	A'	3473	3319	10.26
3	A'	3209	3066	8.63
4	A'	1769	1691	307.51
5	A'	1411	1348	2.78
6	A'	1353	1294	31.65
7	A'	1135	1085	282.27
8	A'	1087	1039	31.22
9	A'	605	579	32.53
10	A"	1090	1041	55.59
11	A"	864	826	62.27
12	A"	483	462	74.28

Unscaled Zero Point Vibrational Energy (zpe) 10158.2 cm^-1
Scaled (by 0.9557) Zero Point Vibrational Energy (zpe) 9708.2 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/aug-cc-pVTZ

A	B	C
2.24122	0.38251	0.32675

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

Geometric Data calculated at M06-2X/aug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.442
O2	-1.092	-0.354
N3	1.215	0.123
H4	-0.301	1.485
H5	-0.826	-1.281
H6	1.361	-0.886

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3512	1.2557	1.0856	1.9102	1.9017
O2	1.3512		2.3555	2.0016	0.9642	2.5103
N3	1.2557	2.3555		2.0374	2.4768	1.0200
H4	1.0856	2.0016	2.0374		2.8148	2.8956
H5	1.9102	0.9642	2.4768	2.8148		2.2224
H6	1.9017	2.5103	1.0200	2.8956	2.2224

picture of hydroxymethylimine state 1 conformation 3

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	110.053	C1	N3	H6	112.960
O2	C1	N3	129.225	O2	C1	H4	109.979
N3	C1	H4	120.796

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.064
2	O	-0.390
3	N	-0.528
4	H	0.565
5	H	0.245
6	H	0.173

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

	x	y	z	Total
	-0.985	-1.729	0.000	1.990
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-23.236	-2.025	0.000
y	-2.025	-13.205	0.000
z	0.000	0.000	-19.102

Traceless
	x	y	z
x	-7.082	-2.025	0.000
y	-2.025	7.964	0.000
z	0.000	0.000	-0.881

Polar
3z²-r²	-1.762
x²-y²	-10.031
xy	-2.025
xz	0.000
yz	0.000

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

	x	y	z
x	4.953	-0.045	0.000
y	-0.045	4.097	0.000
z	0.000	0.000	2.893

<r²> (average value of r²) Å²

<r²>	40.966
(<r²>)^1/2	6.400