	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: B97D3/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 B97D3/cc-pVTZ

	hartrees
Energy at 0K	-169.844243
Energy at 298.15K	-169.848368
HF Energy	-169.844243
Nuclear repulsion energy	70.890771

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 B97D3/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3636	3585	29.37
2	A'	3451	3402	3.20
3	A'	3035	2993	43.61
4	A'	1677	1654	241.52
5	A'	1360	1341	23.19
6	A'	1349	1330	4.00
7	A'	1163	1146	80.67
8	A'	1040	1025	182.51
9	A'	576	568	44.62
10	A"	1015	1001	0.91
11	A"	807	796	26.74
12	A"	629	621	157.97

Unscaled Zero Point Vibrational Energy (zpe) 9868.8 cm^-1
Scaled (by 0.986) Zero Point Vibrational Energy (zpe) 9730.6 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 B97D3/cc-pVTZ

A	B	C
2.36128	0.38054	0.32772

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

Geometric Data calculated at B97D3/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.419
O2	-1.116	-0.344
N3	1.162	-0.087
H4	-0.274	1.479
H5	-0.809	-1.268
H6	1.875	0.641

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3519	1.2678	1.0953	1.8711	1.8882
O2	1.3519		2.2929	2.0087	0.9737	3.1491
N3	1.2678	2.2929		2.1252	2.2983	1.0189
H4	1.0953	2.0087	2.1252		2.7993	2.3065
H5	1.8711	0.9737	2.2983	2.7993		3.2940
H6	1.8882	3.1491	1.0189	2.3065	3.2940

picture of hydroxymethylimine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	105.991	C1	N3	H6	110.858
O2	C1	N3	122.118	O2	C1	H4	109.889
N3	C1	H4	127.993

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.113
2	O	-0.233
3	N	-0.286
4	H	0.059
5	H	0.211
6	H	0.136

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

	x	y	z	Total
	-0.033	0.896	0.000	0.897
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-19.332	3.132	0.000
y	3.132	-14.252	0.000
z	0.000	0.000	-18.694

Traceless
	x	y	z
x	-2.860	3.132	0.000
y	3.132	4.761	0.000
z	0.000	0.000	-1.902

Polar
3z²-r²	-3.804
x²-y²	-5.081
xy	3.132
xz	0.000
yz	0.000

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

	x	y	z
x	4.864	0.123	0.000
y	0.123	3.866	0.000
z	0.000	0.000	2.285

<r²> (average value of r²) Å²

<r²>	40.813
(<r²>)^1/2	6.388

Conformer 2 (CS OH down)

Jump to S1C1 S1C3

Energy calculated at B97D3/cc-pVTZ

	hartrees
Energy at 0K	-169.844243
Energy at 298.15K	-169.848366
HF Energy	-169.844243
Nuclear repulsion energy	70.887111

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 B97D3/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3641	3590	29.50
2	A'	3451	3402	3.21
3	A'	3037	2995	43.46
4	A'	1677	1654	241.18
5	A'	1360	1341	23.08
6	A'	1347	1329	4.06
7	A'	1161	1145	80.08
8	A'	1039	1025	183.35
9	A'	575	567	44.71
10	A"	1014	1000	0.87
11	A"	807	796	27.21
12	A"	626	617	157.62

Unscaled Zero Point Vibrational Energy (zpe) 9868.2 cm^-1
Scaled (by 0.986) Zero Point Vibrational Energy (zpe) 9730.0 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 B97D3/cc-pVTZ

A	B	C
2.36102	0.38048	0.32767

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

Geometric Data calculated at B97D3/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.419
O2	-1.116	-0.345
N3	1.162	-0.087
H4	-0.273	1.479
H5	-0.810	-1.268
H6	1.875	0.641

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3523	1.2677	1.0951	1.8716	1.8884
O2	1.3523		2.2930	2.0093	0.9734	3.1495
N3	1.2677	2.2930		2.1247	2.2988	1.0189
H4	1.0951	2.0093	2.1247		2.7997	2.3063
H5	1.8716	0.9734	2.2988	2.7997		3.2946
H6	1.8884	3.1495	1.0189	2.3063	3.2946

picture of hydroxymethylimine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	106.024	C1	N3	H6	110.885
O2	C1	N3	122.104	O2	C1	H4	109.928
N3	C1	H4	127.968

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.113
2	O	-0.233
3	N	-0.286
4	H	0.059
5	H	0.211
6	H	0.136

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

	x	y	z	Total
	-0.031	0.897	0.000	0.898
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-19.331	3.131	0.000
y	3.131	-14.248	0.000
z	0.000	0.000	-18.693

Traceless
	x	y	z
x	-2.861	3.131	0.000
y	3.131	4.764	0.000
z	0.000	0.000	-1.904

Polar
3z²-r²	-3.807
x²-y²	-5.083
xy	3.131
xz	0.000
yz	0.000

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

	x	y	z
x	4.864	0.124	0.000
y	0.124	3.864	0.000
z	0.000	0.000	2.285

<r²> (average value of r²) Å²

<r²>	40.817
(<r²>)^1/2	6.389

Conformer 3 (CS CH up)

Jump to S1C1 S1C2

Energy calculated at B97D3/cc-pVTZ

	hartrees
Energy at 0K	-169.839632
Energy at 298.15K	-169.843691
HF Energy	-169.839632
Nuclear repulsion energy	70.439973

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 B97D3/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3681	3630	19.98
2	A'	3360	3313	8.96
3	A'	3098	3055	15.35
4	A'	1676	1653	240.75
5	A'	1380	1361	0.97
6	A'	1319	1301	31.31
7	A'	1097	1081	213.62
8	A'	1040	1025	84.89
9	A'	575	567	29.10
10	A"	1038	1024	66.01
11	A"	823	811	43.57
12	A"	525	517	63.82

Unscaled Zero Point Vibrational Energy (zpe) 9805.7 cm^-1
Scaled (by 0.986) Zero Point Vibrational Energy (zpe) 9668.4 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 B97D3/cc-pVTZ

A	B	C
2.24713	0.37252	0.31955

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

Geometric Data calculated at B97D3/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.439
O2	-1.107	-0.361
N3	1.229	0.134
H4	-0.312	1.485
H5	-0.819	-1.288
H6	1.382	-0.881

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3656	1.2665	1.0910	1.9112	1.9108
O2	1.3656		2.3876	2.0095	0.9702	2.5423
N3	1.2665	2.3876		2.0493	2.4932	1.0257
H4	1.0910	2.0095	2.0493		2.8183	2.9091
H5	1.9112	0.9702	2.4932	2.8183		2.2386
H6	1.9108	2.5423	1.0257	2.9091	2.2386

picture of hydroxymethylimine state 1 conformation 3

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	108.632	C1	N3	H6	112.525
O2	C1	N3	130.181	O2	C1	H4	109.256
N3	C1	H4	120.563

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.105
2	O	-0.236
3	N	-0.289
4	H	0.113
5	H	0.193
6	H	0.114

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

	x	y	z	Total
	-0.955	-1.759	0.000	2.001
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.550	-1.873	0.000
y	-1.873	-13.272	0.000
z	0.000	0.000	-18.665

Traceless
	x	y	z
x	-6.582	-1.873	0.000
y	-1.873	7.336	0.000
z	0.000	0.000	-0.754

Polar
3z²-r²	-1.507
x²-y²	-9.278
xy	-1.873
xz	0.000
yz	0.000

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

	x	y	z
x	4.677	-0.061	0.000
y	-0.061	3.994	0.000
z	0.000	0.000	2.308

<r²> (average value of r²) Å²

<r²>	41.357
(<r²>)^1/2	6.431