	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: LSDA/6-31+G**

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 LSDA/6-31+G**

	hartrees
Energy at 0K	-169.002056
Energy at 298.15K	-169.006031
HF Energy	-169.002056
Nuclear repulsion energy	70.781472

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 LSDA/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3748	3692	76.82
2	A'	3488	3436	18.84
3	A'	2946	2902	69.30
4	A'	1758	1732	241.61
5	A'	1372	1351	9.45
6	A'	1288	1269	171.54
7	A'	1145	1127	24.90
8	A'	1022	1007	235.38
9	A'	607	598	3.13
10	A"	987	972	1.52
11	A"	800	788	91.32
12	A"	429	423	72.78

Unscaled Zero Point Vibrational Energy (zpe) 9794.4 cm^-1
Scaled (by 0.985) Zero Point Vibrational Energy (zpe) 9647.5 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 LSDA/6-31+G**

A	B	C
2.61784	0.37197	0.32569

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

Geometric Data calculated at LSDA/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.374
O2	-1.003	-0.521
N3	1.196	-0.031
H4	-0.335	1.434
H5	-1.861	-0.056
H6	1.848	0.761

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3444	1.2629	1.1112	1.9099	1.8883
O2	1.3444		2.2530	2.0655	0.9753	3.1262
N3	1.2629	2.2530		2.1191	3.0568	1.0259
H4	1.1112	2.0655	2.1191		2.1324	2.2850
H5	1.9099	0.9753	3.0568	2.1324		3.7980
H6	1.8883	3.1262	1.0259	2.2850	3.7980

picture of hydroxymethylimine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	109.819	C1	N3	H6	110.759
O2	C1	N3	119.532	O2	C1	H4	114.183
N3	C1	H4	126.285

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	0.032
2	O	-0.352
3	N	-0.457
4	H	0.141
5	H	0.358
6	H	0.278

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

	x	y	z	Total
	-2.114	3.399	0.000	4.003
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-13.946	1.447	0.000
y	1.447	-18.608	0.000
z	0.000	0.000	-19.492

Traceless
	x	y	z
x	5.104	1.447	0.000
y	1.447	-1.889	0.000
z	0.000	0.000	-3.215

Polar
3z²-r²	-6.430
x²-y²	4.662
xy	1.447
xz	0.000
yz	0.000

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

	x	y	z
x	5.720	-0.168	0.000
y	-0.168	3.747	0.000
z	0.000	0.000	2.540

<r²> (average value of r²) Å²

<r²>	41.544
(<r²>)^1/2	6.445

Conformer 2 (CS OH down)

Jump to S1C1 S1C3

Energy calculated at LSDA/6-31+G**

	hartrees
Energy at 0K	-169.012358
Energy at 298.15K	-169.016470
HF Energy	-169.012358
Nuclear repulsion energy	71.154930

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 LSDA/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3604	3550	44.09
2	A'	3487	3435	15.93
3	A'	3045	2999	26.37
4	A'	1725	1699	294.95
5	A'	1347	1327	15.14
6	A'	1325	1305	2.32
7	A'	1156	1138	149.80
8	A'	1033	1018	127.29
9	A'	569	561	60.52
10	A"	998	983	3.05
11	A"	799	787	26.45
12	A"	649	639	212.29

Unscaled Zero Point Vibrational Energy (zpe) 9868.0 cm^-1
Scaled (by 0.985) Zero Point Vibrational Energy (zpe) 9720.0 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 LSDA/6-31+G**

A	B	C
2.33600	0.38727	0.33220

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

Geometric Data calculated at LSDA/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.420
O2	-1.112	-0.319
N3	1.151	-0.113
H4	-0.251	1.495
H5	-0.810	-1.257
H6	1.900	0.588

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3346	1.2681	1.1044	1.8626	1.9070
O2	1.3346		2.2714	2.0082	0.9856	3.1446
N3	1.2681	2.2714		2.1335	2.2699	1.0259
H4	1.1044	2.0082	2.1335		2.8090	2.3341
H5	1.8626	0.9856	2.2699	2.8090		3.2781
H6	1.9070	3.1446	1.0259	2.3341	3.2781

picture of hydroxymethylimine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	105.800	C1	N3	H6	112.033
O2	C1	N3	121.524	O2	C1	H4	110.487
N3	C1	H4	127.989

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	0.041
2	O	-0.354
3	N	-0.498
4	H	0.163
5	H	0.365
6	H	0.283

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

	x	y	z	Total
	0.163	1.093	0.000	1.105
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-19.853	3.683	0.000
y	3.683	-14.646	0.000
z	0.000	0.000	-19.481

Traceless
	x	y	z
x	-2.789	3.683	0.000
y	3.683	5.021	0.000
z	0.000	0.000	-2.232

Polar
3z²-r²	-4.464
x²-y²	-5.207
xy	3.683
xz	0.000
yz	0.000

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

	x	y	z
x	5.208	-0.074	0.000
y	-0.074	4.011	0.000
z	0.000	0.000	2.527

<r²> (average value of r²) Å²

<r²>	40.839
(<r²>)^1/2	6.391

Conformer 3 (CS CH up)

Jump to S1C1 S1C2

Energy calculated at LSDA/6-31+G**

	hartrees
Energy at 0K	-169.005094
Energy at 298.15K	-169.009141
HF Energy	-169.005094
Nuclear repulsion energy	70.650032

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 LSDA/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3658	3604	27.85
2	A'	3384	3333	8.73
3	A'	3107	3060	5.65
4	A'	1728	1702	309.88
5	A'	1344	1324	0.22
6	A'	1279	1260	37.77
7	A'	1098	1081	188.54
8	A'	1024	1008	113.10
9	A'	568	559	40.29
10	A"	1023	1008	78.89
11	A"	818	806	57.07
12	A"	544	536	74.45

Unscaled Zero Point Vibrational Energy (zpe) 9786.8 cm^-1
Scaled (by 0.985) Zero Point Vibrational Energy (zpe) 9640.0 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 LSDA/6-31+G**

A	B	C
2.22817	0.37790	0.32310

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

Geometric Data calculated at LSDA/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.438
O2	-1.102	-0.341
N3	1.224	0.114
H4	-0.296	1.497
H5	-0.835	-1.285
H6	1.373	-0.909

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3489	1.2664	1.1001	1.9142	1.9228
O2	1.3489		2.3701	2.0067	0.9812	2.5388
N3	1.2664	2.3701		2.0554	2.4894	1.0334
H4	1.1001	2.0067	2.0554		2.8338	2.9279
H5	1.9142	0.9812	2.4894	2.8338		2.2394
H6	1.9228	2.5388	1.0334	2.9279	2.2394

picture of hydroxymethylimine state 1 conformation 3

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	109.462	C1	N3	H6	113.065
O2	C1	N3	129.949	O2	C1	H4	109.631
N3	C1	H4	120.421

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	0.008
2	O	-0.362
3	N	-0.398
4	H	0.176
5	H	0.337
6	H	0.239

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

	x	y	z	Total
	-1.031	-2.051	0.000	2.296
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-23.839	-2.076	0.000
y	-2.076	-13.210	0.000
z	0.000	0.000	-19.406

Traceless
	x	y	z
x	-7.531	-2.076	0.000
y	-2.076	8.413	0.000
z	0.000	0.000	-0.881

Polar
3z²-r²	-1.763
x²-y²	-10.629
xy	-2.076
xz	0.000
yz	0.000

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

	x	y	z
x	5.194	0.036	0.000
y	0.036	4.039	0.000
z	0.000	0.000	2.502

<r²> (average value of r²) Å²

<r²>	41.513
(<r²>)^1/2	6.443