	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: B1B95/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 B1B95/cc-pVTZ

	hartrees
Energy at 0K	-169.863920
Energy at 298.15K	-169.867938
HF Energy	-169.863920
Nuclear repulsion energy	71.230285

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 B1B95/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3896	3728	81.16
2	A'	3568	3415	9.64
3	A'	3053	2922	62.39
4	A'	1790	1713	209.05
5	A'	1426	1364	16.46
6	A'	1336	1278	171.23
7	A'	1195	1144	33.26
8	A'	1070	1024	214.79
9	A'	620	594	1.35
10	A"	1050	1005	3.66
11	A"	834	798	60.89
12	A"	411	393	65.25

Unscaled Zero Point Vibrational Energy (zpe) 10123.7 cm^-1
Scaled (by 0.9571) Zero Point Vibrational Energy (zpe) 9689.4 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 B1B95/cc-pVTZ

A	B	C
2.67981	0.37423	0.32838

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

Geometric Data calculated at B1B95/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.371
O2	-0.997	-0.532
N3	1.191	-0.013
H4	-0.339	1.410
H5	-1.840	-0.078
H6	1.814	0.785

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3453	1.2518	1.0929	1.8943	1.8610
O2	1.3453		2.2492	2.0505	0.9574	3.1045
N3	1.2518	2.2492		2.0899	3.0323	1.0119
H4	1.0929	2.0505	2.0899		2.1139	2.2427
H5	1.8943	0.9574	3.0323	2.1139		3.7552
H6	1.8610	3.1045	1.0119	2.2427	3.7552

picture of hydroxymethylimine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	109.548	C1	N3	H6	110.138
O2	C1	N3	119.962	O2	C1	H4	114.093
N3	C1	H4	125.945

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.074
2	O	-0.208
3	N	-0.269
4	H	0.046
5	H	0.207
6	H	0.150

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

	x	y	z	Total
	-2.064	3.060	0.000	3.691
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-13.914	1.206	0.000
y	1.206	-17.732	0.000
z	0.000	0.000	-18.639

Traceless
	x	y	z
x	4.272	1.206	0.000
y	1.206	-1.455	0.000
z	0.000	0.000	-2.816

Polar
3z²-r²	-5.633
x²-y²	3.818
xy	1.206
xz	0.000
yz	0.000

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

	x	y	z
x	5.068	0.001	0.000
y	0.001	3.313	0.000
z	0.000	0.000	2.219

<r²> (average value of r²) Å²

<r²>	40.854
(<r²>)^1/2	6.392

Conformer 2 (CS OH down)

Jump to S1C1 S1C3

Energy calculated at B1B95/cc-pVTZ

	hartrees
Energy at 0K	-169.872812
Energy at 298.15K	-169.876979
HF Energy	-169.872812
Nuclear repulsion energy	71.585436

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 B1B95/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3782	3620	52.09
2	A'	3570	3417	8.72
3	A'	3129	2994	32.67
4	A'	1761	1686	273.97
5	A'	1406	1345	24.99
6	A'	1377	1318	1.54
7	A'	1194	1142	115.31
8	A'	1081	1034	167.32
9	A'	587	562	51.06
10	A"	1064	1018	0.16
11	A"	839	803	29.23
12	A"	635	608	170.72

Unscaled Zero Point Vibrational Energy (zpe) 10212.4 cm^-1
Scaled (by 0.9571) Zero Point Vibrational Energy (zpe) 9774.3 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 B1B95/cc-pVTZ

A	B	C
2.40329	0.38849	0.33443

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

Geometric Data calculated at B1B95/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.414
O2	-1.105	-0.337
N3	1.150	-0.090
H4	-0.259	1.471
H5	-0.812	-1.256
H6	1.863	0.627

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3363	1.2558	1.0878	1.8573	1.8754
O2	1.3363		2.2684	1.9961	0.9651	3.1210
N3	1.2558	2.2684		2.1030	2.2815	1.0116
H4	1.0878	1.9961	2.1030		2.7826	2.2841
H5	1.8573	0.9651	2.2815	2.7826		3.2711
H6	1.8754	3.1210	1.0116	2.2841	3.2711

picture of hydroxymethylimine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	106.489	C1	N3	H6	111.154
O2	C1	N3	122.087	O2	C1	H4	110.436
N3	C1	H4	127.476

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.092
2	O	-0.252
3	N	-0.315
4	H	0.094
5	H	0.226
6	H	0.156

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

	x	y	z	Total
	-0.005	0.965	0.000	0.965
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-19.298	3.172	0.000
y	3.172	-14.089	0.000
z	0.000	0.000	-18.651

Traceless
	x	y	z
x	-2.928	3.172	0.000
y	3.172	4.886	0.000
z	0.000	0.000	-1.958

Polar
3z²-r²	-3.915
x²-y²	-5.210
xy	3.172
xz	0.000
yz	0.000

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

	x	y	z
x	4.630	0.072	0.000
y	0.072	3.637	0.000
z	0.000	0.000	2.224

<r²> (average value of r²) Å²

<r²>	40.187
(<r²>)^1/2	6.339

Conformer 3 (CS CH up)

Jump to S1C1 S1C2

Energy calculated at B1B95/cc-pVTZ

	hartrees
Energy at 0K	-169.867378
Energy at 298.15K	-169.871483
HF Energy	-169.867378
Nuclear repulsion energy	71.207755

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 B1B95/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3818	3654	36.36
2	A'	3481	3331	6.79
3	A'	3179	3042	12.39
4	A'	1761	1686	276.31
5	A'	1409	1349	1.98
6	A'	1354	1296	32.70
7	A'	1127	1079	277.02
8	A'	1095	1048	28.00
9	A'	590	565	34.29
10	A"	1081	1035	62.55
11	A"	862	825	55.28
12	A"	527	504	70.45

Unscaled Zero Point Vibrational Energy (zpe) 10141.6 cm^-1
Scaled (by 0.9571) Zero Point Vibrational Energy (zpe) 9706.6 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 B1B95/cc-pVTZ

A	B	C
2.26411	0.38297	0.32756

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

Geometric Data calculated at B1B95/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.438
O2	-1.092	-0.351
N3	1.214	0.122
H4	-0.300	1.480
H5	-0.819	-1.273
H6	1.357	-0.886

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3473	1.2548	1.0843	1.8974	1.8960
O2	1.3473		2.3548	1.9951	0.9621	2.5076
N3	1.2548	2.3548		2.0337	2.4666	1.0181
H4	1.0843	1.9951	2.0337		2.8021	2.8885
H5	1.8974	0.9621	2.4666	2.8021		2.2111
H6	1.8960	2.5076	1.0181	2.8885	2.2111

picture of hydroxymethylimine state 1 conformation 3

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	109.346	C1	N3	H6	112.647
O2	C1	N3	129.598	O2	C1	H4	109.791
N3	C1	H4	120.611

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.094
2	O	-0.255
3	N	-0.324
4	H	0.145
5	H	0.207
6	H	0.133

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

	x	y	z	Total
	-0.994	-1.774	0.000	2.034
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.644	-1.869	0.000
y	-1.869	-13.046	0.000
z	0.000	0.000	-18.614

Traceless
	x	y	z
x	-6.814	-1.869	0.000
y	-1.869	7.583	0.000
z	0.000	0.000	-0.769

Polar
3z²-r²	-1.539
x²-y²	-9.598
xy	-1.869
xz	0.000
yz	0.000

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

	x	y	z
x	4.443	-0.120	0.000
y	-0.120	3.780	0.000
z	0.000	0.000	2.246

<r²> (average value of r²) Å²

<r²>	40.617
(<r²>)^1/2	6.373