	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/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 wB97X-D/aug-cc-pVTZ

	hartrees
Energy at 0K	-169.889246
Energy at 298.15K	-169.893420
HF Energy	-169.889246
Nuclear repulsion energy	71.490062

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/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3805	3639	55.51
2	A'	3577	3422	12.19
3	A'	3129	2993	24.84
4	A'	1750	1674	310.88
5	A'	1411	1350	22.60
6	A'	1382	1322	1.74
7	A'	1206	1153	107.91
8	A'	1092	1044	180.26
9	A'	600	574	48.84
10	A"	1055	1009	0.50
11	A"	832	796	30.22
12	A"	633	606	170.64

Unscaled Zero Point Vibrational Energy (zpe) 10234.9 cm^-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 9790.7 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 wB97X-D/aug-cc-pVTZ

A	B	C
2.39728	0.38736	0.33348

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

Geometric Data calculated at wB97X-D/aug-cc-pVTZ

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	-0.252	1.473
H5	-0.834	-1.259
H6	1.876	0.619

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3365	1.2576	1.0896	1.8684	1.8869
O2	1.3365		2.2735	2.0001	0.9637	3.1319
N3	1.2576	2.2735		2.1015	2.3050	1.0121
H4	1.0896	2.0001	2.1015		2.7932	2.2930
H5	1.8684	0.9637	2.3050	2.7932		3.2963
H6	1.8869	3.1319	1.0121	2.2930	3.2963

picture of hydroxymethylimine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	107.529	C1	N3	H6	112.016
O2	C1	N3	122.398	O2	C1	H4	110.652
N3	C1	H4	126.950

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.008
2	O	-0.315
3	N	-0.483
4	H	0.466
5	H	0.199
6	H	0.125

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

	x	y	z	Total
	-0.072	1.042	0.000	1.044
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-19.663	3.283	0.000
y	3.283	-14.292	0.000
z	0.000	0.000	-19.004

Traceless
	x	y	z
x	-3.015	3.283	0.000
y	3.283	5.042	0.000
z	0.000	0.000	-2.027

Polar
3z²-r²	-4.053
x²-y²	-5.371
xy	3.283
xz	0.000
yz	0.000

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

	x	y	z
x	5.173	0.024	0.000
y	0.024	4.118	0.000
z	0.000	0.000	3.000

<r²> (average value of r²) Å²

<r²>	40.473
(<r²>)^1/2	6.362

Conformer 2 (CS OH down)

Jump to S1C1 S1C3

Energy calculated at wB97X-D/aug-cc-pVTZ

	hartrees
Energy at 0K	-169.889247
Energy at 298.15K	-169.893417
HF Energy	-169.889247
Nuclear repulsion energy	71.478072

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/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3808	3643	55.54
2	A'	3578	3423	12.31
3	A'	3135	2999	24.73
4	A'	1749	1673	310.41
5	A'	1410	1349	22.51
6	A'	1381	1321	1.81
7	A'	1204	1152	107.54
8	A'	1090	1043	181.07
9	A'	599	573	48.83
10	A"	1053	1007	0.46
11	A"	832	796	30.50
12	A"	630	603	170.53

Unscaled Zero Point Vibrational Energy (zpe) 10233.6 cm^-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 9789.5 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 wB97X-D/aug-cc-pVTZ

A	B	C
2.39878	0.38706	0.33328

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

Geometric Data calculated at wB97X-D/aug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.418
O2	-1.106	-0.339
N3	1.150	-0.092
H4	-0.255	1.476
H5	-0.810	-1.259
H6	1.862	0.629

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3402	1.2582	1.0880	1.8625	1.8735
O2	1.3402		2.2690	2.0046	0.9659	3.1212
N3	1.2582	2.2690		2.1055	2.2809	1.0135
H4	1.0880	2.0046	2.1055		2.7905	2.2795
H5	1.8625	0.9659	2.2809	2.7905		3.2715
H6	1.8735	3.1212	1.0135	2.2795	3.2715

picture of hydroxymethylimine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	106.603	C1	N3	H6	110.656
O2	C1	N3	121.641	O2	C1	H4	110.865
N3	C1	H4	127.494

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.008
2	O	-0.315
3	N	-0.483
4	H	0.466
5	H	0.198
6	H	0.125

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

	x	y	z	Total
	-0.069	1.042	0.000	1.044
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-19.657	3.283	0.000
y	3.283	-14.292	0.000
z	0.000	0.000	-19.004

Traceless
	x	y	z
x	-3.010	3.283	0.000
y	3.283	5.039	0.000
z	0.000	0.000	-2.029

Polar
3z²-r²	-4.059
x²-y²	-5.366
xy	3.283
xz	0.000
yz	0.000

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

	x	y	z
x	5.175	0.025	0.000
y	0.025	4.117	0.000
z	0.000	0.000	3.000

<r²> (average value of r²) Å²

<r²>	40.488
(<r²>)^1/2	6.363

Conformer 3 (CS CH up)

Jump to S1C1 S1C2

Energy calculated at wB97X-D/aug-cc-pVTZ

	hartrees
Energy at 0K	-169.883375
Energy at 298.15K	-169.887477
HF Energy	-169.883375
Nuclear repulsion energy	71.088080

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/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3852	3685	41.47
2	A'	3489	3337	9.10
3	A'	3183	3045	10.39
4	A'	1747	1671	304.85
5	A'	1404	1343	1.99
6	A'	1359	1300	36.12
7	A'	1133	1083	286.63
8	A'	1097	1049	23.88
9	A'	604	578	31.13
10	A"	1069	1023	62.49
11	A"	857	820	55.31
12	A"	515	492	68.27

Unscaled Zero Point Vibrational Energy (zpe) 10153.8 cm^-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 9713.1 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/aug-cc-pVTZ

A	B	C
2.25354	0.38169	0.32641

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

Geometric Data calculated at wB97X-D/aug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.442
O2	-1.093	-0.352
N3	1.216	0.121
H4	-0.297	1.485
H5	-0.819	-1.275
H6	1.352	-0.890

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3512	1.2573	1.0849	1.9026	1.8981
O2	1.3512		2.3566	2.0027	0.9626	2.5037
N3	1.2573	2.3566		2.0374	2.4676	1.0200
H4	1.0849	2.0027	2.0374		2.8095	2.8920
H5	1.9026	0.9626	2.4676	2.8095		2.2053
H6	1.8981	2.5037	1.0200	2.8920	2.2053

picture of hydroxymethylimine state 1 conformation 3

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	109.481	C1	N3	H6	112.505
O2	C1	N3	129.187	O2	C1	H4	110.111
N3	C1	H4	120.703

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.021
2	O	-0.309
3	N	-0.493
4	H	0.471
5	H	0.156
6	H	0.153

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

	x	y	z	Total
	-1.060	-1.762	0.000	2.056
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-23.055	-2.001	0.000
y	-2.001	-13.141	0.000
z	0.000	0.000	-18.951

Traceless
	x	y	z
x	-7.009	-2.001	0.000
y	-2.001	7.862	0.000
z	0.000	0.000	-0.853

Polar
3z²-r²	-1.705
x²-y²	-9.914
xy	-2.001
xz	0.000
yz	0.000

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

	x	y	z
x	5.092	-0.020	0.000
y	-0.020	4.166	0.000
z	0.000	0.000	2.985

<r²> (average value of r²) Å²

<r²>	40.913
(<r²>)^1/2	6.396