	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: BLYP/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 BLYP/6-311G*

	hartrees
Energy at 0K	-169.862097
Energy at 298.15K	-169.866048
HF Energy	-169.862097
Nuclear repulsion energy	70.095061

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 BLYP/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3644	3635	22.54
2	A'	3392	3383	0.96
3	A'	2908	2901	98.76
4	A'	1696	1692	159.64
5	A'	1394	1390	12.77
6	A'	1301	1298	148.20
7	A'	1168	1165	79.76
8	A'	1013	1010	213.38
9	A'	602	601	1.21
10	A"	993	990	5.48
11	A"	802	800	72.34
12	A"	401	400	68.42

Unscaled Zero Point Vibrational Energy (zpe) 9656.4 cm^-1
Scaled (by 0.9975) Zero Point Vibrational Energy (zpe) 9632.3 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 BLYP/6-311G*

A	B	C
2.56916	0.36345	0.31841

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

Geometric Data calculated at BLYP/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.382
O2	-1.009	-0.549
N3	1.208	-0.007
H4	-0.362	1.429
H5	-1.865	-0.085
H6	1.839	0.803

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3728	1.2693	1.1071	1.9229	1.8863
O2	1.3728		2.2821	2.0808	0.9745	3.1521
N3	1.2693	2.2821		2.1272	3.0745	1.0264
H4	1.1071	2.0808	2.1272		2.1333	2.2878
H5	1.9229	0.9745	3.0745	2.1333		3.8090
H6	1.8863	3.1521	1.0264	2.2878	3.8090

picture of hydroxymethylimine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	108.821	C1	N3	H6	110.060
O2	C1	N3	119.428	O2	C1	H4	113.650
N3	C1	H4	126.923

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.071
2	O	-0.420
3	N	-0.435
4	H	0.143
5	H	0.376
6	H	0.266

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

	x	y	z	Total
	-2.028	3.163	0.000	3.757
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-13.839	1.283	0.000
y	1.283	-18.104	0.000
z	0.000	0.000	-18.902

Traceless
	x	y	z
x	4.664	1.283	0.000
y	1.283	-1.734	0.000
z	0.000	0.000	-2.930

Polar
3z²-r²	-5.861
x²-y²	4.266
xy	1.283
xz	0.000
yz	0.000

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

	x	y	z
x	5.203	0.029	0.000
y	0.029	3.126	0.000
z	0.000	0.000	1.751

<r²> (average value of r²) Å²

<r²>	41.915
(<r²>)^1/2	6.474

Conformer 2 (CS OH down)

Jump to S1C1 S1C3

Energy calculated at BLYP/6-311G*

	hartrees
Energy at 0K	-169.872602
Energy at 298.15K	-169.876722
HF Energy	-169.872602
Nuclear repulsion energy	70.468672

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 BLYP/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3530	3521	11.16
2	A'	3390	3382	0.66
3	A'	3009	3001	51.21
4	A'	1663	1659	230.13
5	A'	1363	1359	25.58
6	A'	1346	1343	9.43
7	A'	1171	1168	80.45
8	A'	1028	1026	188.92
9	A'	571	570	47.50
10	A"	1004	1001	1.21
11	A"	803	801	26.50
12	A"	652	651	194.18

Unscaled Zero Point Vibrational Energy (zpe) 9765.4 cm^-1
Scaled (by 0.9975) Zero Point Vibrational Energy (zpe) 9741.0 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 BLYP/6-311G*

A	B	C
2.32815	0.37653	0.32411

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

Geometric Data calculated at BLYP/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.423
O2	-1.121	-0.348
N3	1.168	-0.085
H4	-0.289	1.485
H5	-0.812	-1.281
H6	1.891	0.643

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3607	1.2740	1.1002	1.8880	1.9041
O2	1.3607		2.3041	2.0128	0.9829	3.1711
N3	1.2740	2.3041		2.1421	2.3132	1.0263
H4	1.1002	2.0128	2.1421		2.8149	2.3374
H5	1.8880	0.9829	2.3132	2.8149		3.3182
H6	1.9041	3.1711	1.0263	2.3374	3.3182

picture of hydroxymethylimine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	106.219	C1	N3	H6	111.284
O2	C1	N3	121.937	O2	C1	H4	109.299
N3	C1	H4	128.764

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.098
2	O	-0.438
3	N	-0.484
4	H	0.182
5	H	0.370
6	H	0.273

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

	x	y	z	Total
	0.169	0.919	0.000	0.935
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-19.633	3.325	0.000
y	3.325	-14.200	0.000
z	0.000	0.000	-18.894

Traceless
	x	y	z
x	-3.086	3.325	0.000
y	3.325	5.064	0.000
z	0.000	0.000	-1.978

Polar
3z²-r²	-3.955
x²-y²	-5.433
xy	3.325
xz	0.000
yz	0.000

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

	x	y	z
x	4.605	0.174	0.000
y	0.174	3.616	0.000
z	0.000	0.000	1.736

<r²> (average value of r²) Å²

<r²>	41.255
(<r²>)^1/2	6.423

Conformer 3 (CS CH up)

Jump to S1C1 S1C2

Energy calculated at BLYP/6-311G*

	hartrees
Energy at 0K	-169.867495
Energy at 298.15K	-169.871545
HF Energy	-169.867495
Nuclear repulsion energy	69.907320

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 BLYP/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3566	3558	5.73
2	A'	3296	3288	16.25
3	A'	3084	3076	16.60
4	A'	1656	1652	235.16
5	A'	1386	1382	0.27
6	A'	1313	1310	27.83
7	A'	1099	1096	225.74
8	A'	1021	1018	88.62
9	A'	567	565	32.29
10	A"	1033	1030	83.94
11	A"	812	810	42.35
12	A"	543	542	79.45

Unscaled Zero Point Vibrational Energy (zpe) 9687.6 cm^-1
Scaled (by 0.9975) Zero Point Vibrational Energy (zpe) 9663.4 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 BLYP/6-311G*

A	B	C
2.24365	0.36513	0.31402

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

Geometric Data calculated at BLYP/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.438
O2	-1.115	-0.369
N3	1.239	0.146
H4	-0.325	1.484
H5	-0.836	-1.308
H6	1.412	-0.873

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3766	1.2728	1.0948	1.9357	1.9269
O2	1.3766		2.4098	2.0139	0.9799	2.5771
N3	1.2728	2.4098		2.0579	2.5333	1.0338
H4	1.0948	2.0139	2.0579		2.8379	2.9277
H5	1.9357	0.9799	2.5333	2.8379		2.2892
H6	1.9269	2.5771	1.0338	2.9277	2.2892

picture of hydroxymethylimine state 1 conformation 3

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	109.303	C1	N3	H6	112.903
O2	C1	N3	130.847	O2	C1	H4	108.615
N3	C1	H4	120.538

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.076
2	O	-0.437
3	N	-0.450
4	H	0.214
5	H	0.356
6	H	0.241

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

	x	y	z	Total
	-0.831	-1.982	0.000	2.149
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-23.049	-1.973	0.000
y	-1.973	-13.246	0.000
z	0.000	0.000	-18.892

Traceless
	x	y	z
x	-6.980	-1.973	0.000
y	-1.973	7.724	0.000
z	0.000	0.000	-0.744

Polar
3z²-r²	-1.488
x²-y²	-9.803
xy	-1.973
xz	0.000
yz	0.000

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

	x	y	z
x	4.410	-0.067	0.000
y	-0.067	3.777	0.000
z	0.000	0.000	1.759

<r²> (average value of r²) Å²

<r²>	42.045
(<r²>)^1/2	6.484