	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: B1B95/6-311G*

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 B1B95/6-311G*

	hartrees
Energy at 0K	-169.831601
Energy at 298.15K	-169.835612
HF Energy	-169.831601
Nuclear repulsion energy	71.145103

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 B1B95/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3877	3717	51.53
2	A'	3568	3420	2.87
3	A'	3046	2919	81.37
4	A'	1804	1729	204.30
5	A'	1458	1397	15.23
6	A'	1357	1301	180.35
7	A'	1213	1163	59.44
8	A'	1082	1037	215.20
9	A'	626	600	1.05
10	A"	1056	1012	7.13
11	A"	842	807	71.13
12	A"	401	384	83.12

Unscaled Zero Point Vibrational Energy (zpe) 10164.0 cm^-1
Scaled (by 0.9586) Zero Point Vibrational Energy (zpe) 9743.2 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 B1B95/6-311G*

A	B	C
2.67485	0.37330	0.32758

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

Geometric Data calculated at B1B95/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.371
O2	-0.998	-0.533
N3	1.193	-0.012
H4	-0.344	1.413
H5	-1.843	-0.083
H6	1.814	0.789

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3462	1.2534	1.0967	1.8985	1.8615
O2	1.3462		2.2521	2.0522	0.9581	3.1068
N3	1.2534	2.2521		2.0957	3.0377	1.0134
H4	1.0967	2.0522	2.0957		2.1177	2.2459
H5	1.8985	0.9581	3.0377	2.1177		3.7599
H6	1.8615	3.1068	1.0134	2.2459	3.7599

picture of hydroxymethylimine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	109.807	C1	N3	H6	109.958
O2	C1	N3	120.028	O2	C1	H4	113.910
N3	C1	H4	126.062

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-311G* Charges (e)

Number	Element	Mulliken
1	C	0.102
2	O	-0.464
3	N	-0.491
4	H	0.166
5	H	0.402
6	H	0.285

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

	x	y	z	Total
	-2.132	3.342	0.000	3.964
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-13.563	1.260	0.000
y	1.260	-17.818	0.000
z	0.000	0.000	-18.681

Traceless
	x	y	z
x	4.687	1.260	0.000
y	1.260	-1.696	0.000
z	0.000	0.000	-2.990

Polar
3z²-r²	-5.981
x²-y²	4.255
xy	1.260
xz	0.000
yz	0.000

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

	x	y	z
x	4.807	-0.009	0.000
y	-0.009	2.904	0.000
z	0.000	0.000	1.707

<r²> (average value of r²) Å²

<r²>	40.884
(<r²>)^1/2	6.394

Conformer 2 (CS OH down)

Jump to S1C1 S1C3

Energy calculated at B1B95/6-311G*

	hartrees
Energy at 0K	-169.842680
Energy at 298.15K	-169.846864
HF Energy	-169.842680
Nuclear repulsion energy	71.530478

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 B1B95/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3766	3610	32.63
2	A'	3572	3424	2.80
3	A'	3137	3007	42.70
4	A'	1775	1701	282.54
5	A'	1425	1366	26.35
6	A'	1392	1334	2.05
7	A'	1221	1170	125.45
8	A'	1091	1046	174.29
9	A'	591	566	56.69
10	A"	1066	1022	0.08
11	A"	845	810	28.01
12	A"	666	638	219.35

Unscaled Zero Point Vibrational Energy (zpe) 10272.9 cm^-1
Scaled (by 0.9586) Zero Point Vibrational Energy (zpe) 9847.6 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 B1B95/6-311G*

A	B	C
2.39464	0.38824	0.33407

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

Geometric Data calculated at B1B95/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.415
O2	-1.105	-0.335
N3	1.151	-0.093
H4	-0.267	1.472
H5	-0.816	-1.257
H6	1.868	0.623

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3358	1.2578	1.0904	1.8604	1.8797
O2	1.3358		2.2688	1.9922	0.9659	3.1238
N3	1.2578	2.2688		2.1120	2.2852	1.0130
H4	1.0904	1.9922	2.1120		2.7836	2.2986
H5	1.8604	0.9659	2.2852	2.7836		3.2765
H6	1.8797	3.1238	1.0130	2.2986	3.2765

picture of hydroxymethylimine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	106.750	C1	N3	H6	111.283
O2	C1	N3	122.003	O2	C1	H4	109.985
N3	C1	H4	128.013

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-311G* Charges (e)

Number	Element	Mulliken
1	C	0.132
2	O	-0.485
3	N	-0.547
4	H	0.204
5	H	0.402
6	H	0.294

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

	x	y	z	Total
	0.157	0.989	0.000	1.001
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-19.445	3.433	0.000
y	3.433	-13.846	0.000
z	0.000	0.000	-18.673

Traceless
	x	y	z
x	-3.186	3.433	0.000
y	3.433	5.213	0.000
z	0.000	0.000	-2.027

Polar
3z²-r²	-4.055
x²-y²	-5.600
xy	3.433
xz	0.000
yz	0.000

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

	x	y	z
x	4.305	0.068	0.000
y	0.068	3.307	0.000
z	0.000	0.000	1.693

<r²> (average value of r²) Å²

<r²>	40.213
(<r²>)^1/2	6.341

Conformer 3 (CS CH up)

Jump to S1C1 S1C2

Energy calculated at B1B95/6-311G*

	hartrees
Energy at 0K	-169.836611
Energy at 298.15K	-169.840728
HF Energy	-169.836611
Nuclear repulsion energy	71.068344

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 B1B95/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3799	3642	18.92
2	A'	3477	3333	9.42
3	A'	3201	3068	16.71
4	A'	1771	1698	291.22
5	A'	1428	1369	0.75
6	A'	1365	1309	27.11
7	A'	1142	1095	296.58
8	A'	1102	1056	29.18
9	A'	595	571	39.18
10	A"	1089	1044	78.97
11	A"	862	826	60.25
12	A"	546	523	90.66

Unscaled Zero Point Vibrational Energy (zpe) 10188.1 cm^-1
Scaled (by 0.9586) Zero Point Vibrational Energy (zpe) 9766.3 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 B1B95/6-311G*

A	B	C
2.27928	0.37994	0.32565

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

Geometric Data calculated at B1B95/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.435
O2	-1.095	-0.352
N3	1.219	0.127
H4	-0.305	1.477
H5	-0.837	-1.280
H6	1.373	-0.881

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3482	1.2568	1.0859	1.9078	1.9016
O2	1.3482		2.3627	1.9920	0.9630	2.5239
N3	1.2568	2.3627		2.0355	2.4909	1.0201
H4	1.0859	1.9920	2.0355		2.8074	2.8941
H5	1.9078	0.9630	2.4909	2.8074		2.2453
H6	1.9016	2.5239	1.0201	2.8941	2.2453

picture of hydroxymethylimine state 1 conformation 3

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	110.151	C1	N3	H6	112.853
O2	C1	N3	130.145	O2	C1	H4	109.377
N3	C1	H4	120.478

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-311G* Charges (e)

Number	Element	Mulliken
1	C	0.120
2	O	-0.486
3	N	-0.513
4	H	0.233
5	H	0.386
6	H	0.260

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

	x	y	z	Total
	-0.933	-2.037	0.000	2.241
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-23.051	-1.926	0.000
y	-1.926	-12.776	0.000
z	0.000	0.000	-18.657

Traceless
	x	y	z
x	-7.334	-1.926	0.000
y	-1.926	8.078	0.000
z	0.000	0.000	-0.744

Polar
3z²-r²	-1.487
x²-y²	-10.275
xy	-1.926
xz	0.000
yz	0.000

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

	x	y	z
x	4.121	-0.152	0.000
y	-0.152	3.473	0.000
z	0.000	0.000	1.715

<r²> (average value of r²) Å²

<r²>	40.841
(<r²>)^1/2	6.391