	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/TZVP

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/TZVP

	hartrees
Energy at 0K	-169.892590
Energy at 298.15K	-169.896534
HF Energy	-169.892590
Nuclear repulsion energy	70.124952

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3668	3659	46.83
2	A'	3401	3393	5.41
3	A'	2929	2921	73.20
4	A'	1680	1676	180.66
5	A'	1377	1374	8.00
6	A'	1278	1275	143.57
7	A'	1143	1140	52.48
8	A'	996	994	227.94
9	A'	599	598	1.57
10	A"	996	993	2.21
11	A"	799	797	73.83
12	A"	397	396	64.75

Unscaled Zero Point Vibrational Energy (zpe) 9630.9 cm^-1
Scaled (by 0.9975) Zero Point Vibrational Energy (zpe) 9606.8 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/TZVP

A	B	C
2.57327	0.36365	0.31862

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

Geometric Data calculated at BLYP/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.383
O2	-1.008	-0.550
N3	1.207	-0.005
H4	-0.358	1.427
H5	-1.866	-0.088
H6	1.842	0.799

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3737	1.2678	1.1037	1.9248	1.8885
O2	1.3737		2.2808	2.0813	0.9745	3.1533
N3	1.2678	2.2808		2.1216	3.0740	1.0250
H4	1.1037	2.0813	2.1216		2.1379	2.2882
H5	1.9248	0.9745	3.0740	2.1379		3.8129
H6	1.8885	3.1533	1.0250	2.2882	3.8129

picture of hydroxymethylimine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	108.919	C1	N3	H6	110.463
O2	C1	N3	119.362	O2	C1	H4	113.859
N3	C1	H4	126.779

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.004
2	O	-0.243
3	N	-0.256
4	H	0.061
5	H	0.265
6	H	0.177

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

	x	y	z	Total
	-2.001	3.252	0.000	3.818
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-14.294	1.327	0.000
y	1.327	-18.503	0.000
z	0.000	0.000	-19.210

Traceless
	x	y	z
x	4.563	1.327	0.000
y	1.327	-1.751	0.000
z	0.000	0.000	-2.812

Polar
3z²-r²	-5.623
x²-y²	4.209
xy	1.327
xz	0.000
yz	0.000

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

	x	y	z
x	5.582	0.001	0.000
y	0.001	3.488	0.000
z	0.000	0.000	2.266

<r²> (average value of r²) Å²

<r²>	42.140
(<r²>)^1/2	6.492

Conformer 2 (CS OH down)

Jump to S1C1 S1C3

Energy calculated at BLYP/TZVP

	hartrees
Energy at 0K	-169.901794
Energy at 298.15K	-169.905897
HF Energy	-169.901794
Nuclear repulsion energy	70.468314

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3559	3550	27.65
2	A'	3400	3392	3.71
3	A'	3020	3012	36.34
4	A'	1650	1645	241.49
5	A'	1357	1354	16.81
6	A'	1327	1323	6.83
7	A'	1148	1145	80.06
8	A'	1012	1010	196.12
9	A'	570	568	44.79
10	A"	1008	1005	1.93
11	A"	797	795	33.26
12	A"	624	622	179.88

Unscaled Zero Point Vibrational Energy (zpe) 9735.3 cm^-1
Scaled (by 0.9975) Zero Point Vibrational Energy (zpe) 9710.9 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/TZVP

A	B	C
2.33529	0.37600	0.32386

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

Geometric Data calculated at BLYP/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.423
O2	-1.121	-0.351
N3	1.168	-0.082
H4	-0.282	1.483
H5	-0.817	-1.285
H6	1.891	0.644

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3622	1.2725	1.0975	1.8930	1.9044
O2	1.3622		2.3051	2.0172	0.9824	3.1728
N3	1.2725	2.3051		2.1338	2.3211	1.0248
H4	1.0975	2.0172	2.1338		2.8196	2.3299
H5	1.8930	0.9824	2.3211	2.8196		3.3251
H6	1.9044	3.1728	1.0248	2.3299	3.3251

picture of hydroxymethylimine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	106.558	C1	N3	H6	111.535
O2	C1	N3	122.030	O2	C1	H4	109.716
N3	C1	H4	128.254

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/TZVP Charges (e)

Number	Element	Mulliken
1	C	0.023
2	O	-0.272
3	N	-0.305
4	H	0.095
5	H	0.272
6	H	0.186

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

	x	y	z	Total
	0.138	1.020	0.000	1.030
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-20.073	3.390	0.000
y	3.390	-14.555	0.000
z	0.000	0.000	-19.202

Traceless
	x	y	z
x	-3.195	3.390	0.000
y	3.390	5.083	0.000
z	0.000	0.000	-1.888

Polar
3z²-r²	-3.776
x²-y²	-5.519
xy	3.390
xz	0.000
yz	0.000

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

	x	y	z
x	5.062	0.091	0.000
y	0.091	3.881	0.000
z	0.000	0.000	2.271

<r²> (average value of r²) Å²

<r²>	41.511
(<r²>)^1/2	6.443

Conformer 3 (CS CH up)

Jump to S1C1 S1C2

Energy calculated at BLYP/TZVP

	hartrees
Energy at 0K	-169.896434
Energy at 298.15K	-169.900465
HF Energy	-169.896434
Nuclear repulsion energy	69.940843

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3597	3588	17.72
2	A'	3313	3305	10.31
3	A'	3089	3081	11.30
4	A'	1647	1643	244.28
5	A'	1385	1381	0.12
6	A'	1282	1279	31.03
7	A'	1079	1076	206.93
8	A'	1004	1002	101.03
9	A'	561	560	32.39
10	A"	1035	1032	77.21
11	A"	811	809	42.34
12	A"	523	521	76.12

Unscaled Zero Point Vibrational Energy (zpe) 9662.6 cm^-1
Scaled (by 0.9975) Zero Point Vibrational Energy (zpe) 9638.5 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 BLYP/TZVP

A	B	C
2.23099	0.36620	0.31457

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

Geometric Data calculated at BLYP/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.441
O2	-1.114	-0.372
N3	1.236	0.146
H4	-0.323	1.485
H5	-0.831	-1.309
H6	1.412	-0.871

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3788	1.2709	1.0925	1.9380	1.9273
O2	1.3788		2.4061	2.0181	0.9793	2.5744
N3	1.2709	2.4061		2.0551	2.5282	1.0315
H4	1.0925	2.0181	2.0551		2.8403	2.9254
H5	1.9380	0.9793	2.5282	2.8403		2.2858
H6	1.9273	2.5744	1.0315	2.9254	2.2858

picture of hydroxymethylimine state 1 conformation 3

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	109.368	C1	N3	H6	113.259
O2	C1	N3	130.431	O2	C1	H4	108.943
N3	C1	H4	120.626

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/TZVP Charges (e)

Number	Element	Mulliken
1	C	0.005
2	O	-0.270
3	N	-0.263
4	H	0.128
5	H	0.251
6	H	0.149

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

	x	y	z	Total
	-0.843	-1.922	0.000	2.098
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-23.545	-2.145	0.000
y	-2.145	-13.596	0.000
z	0.000	0.000	-19.166

Traceless
	x	y	z
x	-7.164	-2.145	0.000
y	-2.145	7.759	0.000
z	0.000	0.000	-0.596

Polar
3z²-r²	-1.192
x²-y²	-9.949
xy	-2.145
xz	0.000
yz	0.000

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

	x	y	z
x	4.916	-0.031	0.000
y	-0.031	4.020	0.000
z	0.000	0.000	2.271

<r²> (average value of r²) Å²

<r²>	42.229
(<r²>)^1/2	6.498