	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: wB97X-D/TZVP

19 10 17 12 22

States and conformations

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS H all up	¹A^'
1	2	no	CS OH down	¹A^'
1	3	no	CS CH up	¹A^'

Conformer 1 (CS H all up)

Jump to S1C2 S1C3

Energy calculated at wB97X-D/TZVP

	hartrees
Energy at 0K	-169.882380
Energy at 298.15K	-169.886559
HF Energy	-169.882380
Nuclear repulsion energy	71.460588

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 wB97X-D/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3813	3641	52.28
2	A'	3582	3421	10.39
3	A'	3135	2994	28.66
4	A'	1760	1681	299.21
5	A'	1422	1358	19.42
6	A'	1388	1325	2.88
7	A'	1210	1156	117.22
8	A'	1086	1037	183.83
9	A'	601	574	52.54
10	A"	1065	1017	0.31
11	A"	836	798	32.95
12	A"	642	613	205.60

Unscaled Zero Point Vibrational Energy (zpe) 10269.9 cm^-1
Scaled (by 0.955) Zero Point Vibrational Energy (zpe) 9807.8 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 wB97X-D/TZVP

A	B	C
2.39548	0.38708	0.33323

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

Geometric Data calculated at wB97X-D/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.413
O2	-1.107	-0.335
N3	1.153	-0.090
H4	-0.257	1.474
H5	-0.831	-1.260
H6	1.877	0.618

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3366	1.2578	1.0912	1.8681	1.8886
O2	1.3366		2.2735	1.9991	0.9647	3.1333
N3	1.2578	2.2735		2.1052	2.3034	1.0129
H4	1.0912	1.9991	2.1052		2.7932	2.2994
H5	1.8681	0.9647	2.3034	2.7932		3.2959
H6	1.8886	3.1333	1.0129	2.2994	3.2959

picture of hydroxymethylimine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	107.433	C1	N3	H6	112.100
O2	C1	N3	122.366	O2	C1	H4	110.449
N3	C1	H4	127.186

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/TZVP Charges (e)

Number	Element	Mulliken
1	C	0.051
2	O	-0.299
3	N	-0.344
4	H	0.102
5	H	0.295
6	H	0.196

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

	x	y	z	Total
	0.089	1.126	0.000	1.130
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-19.777	3.519	0.000
y	3.519	-14.096	0.000
z	0.000	0.000	-18.886

Traceless
	x	y	z
x	-3.286	3.519	0.000
y	3.519	5.235	0.000
z	0.000	0.000	-1.949

Polar
3z²-r²	-3.898
x²-y²	-5.681
xy	3.519
xz	0.000
yz	0.000

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

	x	y	z
x	4.706	-0.031	0.000
y	-0.031	3.527	0.000
z	0.000	0.000	2.194

<r²> (average value of r²) Å²

<r²>	40.455
(<r²>)^1/2	6.360

Conformer 2 (CS OH down)

Jump to S1C1 S1C3

Energy calculated at wB97X-D/TZVP

	hartrees
Energy at 0K	-169.882380
Energy at 298.15K	-169.886558
HF Energy	-169.882380
Nuclear repulsion energy	71.458650

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 wB97X-D/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3814	3642	52.38
2	A'	3583	3422	10.42
3	A'	3135	2994	28.61
4	A'	1761	1682	298.84
5	A'	1422	1358	19.29
6	A'	1387	1324	2.95
7	A'	1209	1155	117.40
8	A'	1085	1036	184.09
9	A'	601	574	52.56
10	A"	1065	1017	0.31
11	A"	836	798	33.13
12	A"	641	612	205.56

Unscaled Zero Point Vibrational Energy (zpe) 10269.0 cm^-1
Scaled (by 0.955) Zero Point Vibrational Energy (zpe) 9806.9 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 wB97X-D/TZVP

A	B	C
2.39465	0.38709	0.33323

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

Geometric Data calculated at wB97X-D/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.419
O2	-1.105	-0.339
N3	1.150	-0.092
H4	-0.258	1.477
H5	-0.809	-1.259
H6	1.863	0.628

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3403	1.2581	1.0895	1.8625	1.8750
O2	1.3403		2.2684	2.0041	0.9667	3.1223
N3	1.2581	2.2684		2.1086	2.2793	1.0143
H4	1.0895	2.0041	2.1086		2.7911	2.2853
H5	1.8625	0.9667	2.2793	2.7911		3.2712
H6	1.8750	3.1223	1.0143	2.2853	3.2712

picture of hydroxymethylimine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	106.550	C1	N3	H6	110.750
O2	C1	N3	121.590	O2	C1	H4	110.717
N3	C1	H4	127.693

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/TZVP Charges (e)

Number	Element	Mulliken
1	C	0.051
2	O	-0.299
3	N	-0.344
4	H	0.102
5	H	0.295
6	H	0.196

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

	x	y	z	Total
	0.092	1.126	0.000	1.130
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-19.774	3.517	0.000
y	3.517	-14.093	0.000
z	0.000	0.000	-18.885

Traceless
	x	y	z
x	-3.285	3.517	0.000
y	3.517	5.237	0.000
z	0.000	0.000	-1.952

Polar
3z²-r²	-3.904
x²-y²	-5.681
xy	3.517
xz	0.000
yz	0.000

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

	x	y	z
x	4.706	-0.030	0.000
y	-0.030	3.527	0.000
z	0.000	0.000	2.193

<r²> (average value of r²) Å²

<r²>	40.456
(<r²>)^1/2	6.360

Conformer 3 (CS CH up)

Jump to S1C1 S1C2

Energy calculated at wB97X-D/TZVP

	hartrees
Energy at 0K	-169.875964
Energy at 298.15K	-169.880071
HF Energy	-169.875964
Nuclear repulsion energy	71.041283

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 wB97X-D/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3856	3682	35.67
2	A'	3489	3332	7.86
3	A'	3195	3052	11.86
4	A'	1757	1678	303.11
5	A'	1424	1360	0.60
6	A'	1350	1289	32.49
7	A'	1132	1081	286.16
8	A'	1093	1044	28.23
9	A'	604	576	39.38
10	A"	1085	1036	72.68
11	A"	859	821	61.01
12	A"	521	497	85.02

Unscaled Zero Point Vibrational Energy (zpe) 10182.0 cm^-1
Scaled (by 0.955) Zero Point Vibrational Energy (zpe) 9723.8 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 wB97X-D/TZVP

A	B	C
2.25524	0.38092	0.32588

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

Geometric Data calculated at wB97X-D/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.442
O2	-1.093	-0.354
N3	1.216	0.124
H4	-0.298	1.485
H5	-0.822	-1.279
H6	1.354	-0.888

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3525	1.2571	1.0854	1.9073	1.8979
O2	1.3525		2.3584	2.0043	0.9635	2.5050
N3	1.2571	2.3584		2.0365	2.4745	1.0210
H4	1.0854	2.0043	2.0365		2.8138	2.8919
H5	1.9073	0.9635	2.4745	2.8138		2.2115
H6	1.8979	2.5050	1.0210	2.8919	2.2115

picture of hydroxymethylimine state 1 conformation 3

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	109.733	C1	N3	H6	112.434
O2	C1	N3	129.278	O2	C1	H4	110.121
N3	C1	H4	120.601

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/TZVP Charges (e)

Number	Element	Mulliken
1	C	0.044
2	O	-0.298
3	N	-0.301
4	H	0.127
5	H	0.270
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
	-1.005	-1.974	0.000	2.215
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-23.488	-2.108	0.000
y	-2.108	-12.986	0.000
z	0.000	0.000	-18.828

Traceless
	x	y	z
x	-7.581	-2.108	0.000
y	-2.108	8.173	0.000
z	0.000	0.000	-0.592

Polar
3z²-r²	-1.183
x²-y²	-10.502
xy	-2.108
xz	0.000
yz	0.000

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

	x	y	z
x	4.573	-0.145	0.000
y	-0.145	3.651	0.000
z	0.000	0.000	2.189

<r²> (average value of r²) Å²

<r²>	40.995
(<r²>)^1/2	6.403