	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: HF/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 HF/6-31+G**

	hartrees
Energy at 0K	-168.917176
Energy at 298.15K	-168.921236
HF Energy	-168.917176
Nuclear repulsion energy	71.702405

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 HF/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4205	3802	130.96
2	A'	3798	3434	15.15
3	A'	3251	2940	52.83
4	A'	1932	1747	305.71
5	A'	1571	1420	22.47
6	A'	1444	1306	220.15
7	A'	1285	1162	66.86
8	A'	1155	1045	205.47
9	A'	665	601	0.94
10	A"	1174	1062	7.27
11	A"	907	820	74.28
12	A"	374	338	100.12

Unscaled Zero Point Vibrational Energy (zpe) 10880.8 cm^-1
Scaled (by 0.9042) Zero Point Vibrational Energy (zpe) 9838.4 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 HF/6-31+G**

A	B	C
2.76896	0.37646	0.33141

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

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

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.365
O2	-0.994	-0.527
N3	1.187	-0.007
H4	-0.327	1.399
H5	-1.838	-0.108
H6	1.808	0.778

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3356	1.2436	1.0845	1.8983	1.8549
O2	1.3356		2.2416	2.0385	0.9425	3.0911
N3	1.2436	2.2416		2.0661	3.0265	1.0012
H4	1.0845	2.0385	2.0661		2.1347	2.2241
H5	1.8983	0.9425	3.0265	2.1347		3.7528
H6	1.8549	3.0911	1.0012	2.2241	3.7528

picture of hydroxymethylimine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	111.707	C1	N3	H6	110.980
O2	C1	N3	120.665	O2	C1	H4	114.368
N3	C1	H4	124.967

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.286
2	O	-0.494
3	N	-0.537
4	H	0.118
5	H	0.362
6	H	0.264

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

	x	y	z	Total
	-2.280	3.762	0.000	4.399
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-14.240	1.314	0.000
y	1.314	-18.181	0.000
z	0.000	0.000	-19.159

Traceless
	x	y	z
x	4.430	1.314	0.000
y	1.314	-1.482	0.000
z	0.000	0.000	-2.948

Polar
3z²-r²	-5.896
x²-y²	3.942
xy	1.314
xz	0.000
yz	0.000

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

	x	y	z
x	4.860	-0.158	0.000
y	-0.158	3.026	0.000
z	0.000	0.000	2.237

<r²> (average value of r²) Å²

<r²>	40.851
(<r²>)^1/2	6.391

Conformer 2 (CS OH down)

Jump to S1C1 S1C3

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

	hartrees
Energy at 0K	-168.928029
Energy at 298.15K	-168.932276
HF Energy	-168.928029
Nuclear repulsion energy	72.020792

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 HF/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4123	3728	102.26
2	A'	3805	3441	17.58
3	A'	3325	3006	29.31
4	A'	1899	1717	404.63
5	A'	1540	1393	33.89
6	A'	1472	1331	6.02
7	A'	1299	1175	138.20
8	A'	1164	1052	198.27
9	A'	639	578	58.22
10	A"	1185	1071	0.71
11	A"	907	821	43.24
12	A"	632	571	239.14

Unscaled Zero Point Vibrational Energy (zpe) 10995.3 cm^-1
Scaled (by 0.9042) Zero Point Vibrational Energy (zpe) 9942.0 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 HF/6-31+G**

A	B	C
2.46273	0.39077	0.33725

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

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

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.409
O2	-1.098	-0.337
N3	1.147	-0.084
H4	-0.248	1.460
H5	-0.849	-1.252
H6	1.857	0.621

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3278	1.2479	1.0797	1.8657	1.8695
O2	1.3278		2.2592	1.9879	0.9484	3.1072
N3	1.2479	2.2592		2.0803	2.3128	1.0008
H4	1.0797	1.9879	2.0803		2.7778	2.2667
H5	1.8657	0.9484	2.3128	2.7778		3.2916
H6	1.8695	3.1072	1.0008	2.2667	3.2916

picture of hydroxymethylimine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	108.962	C1	N3	H6	112.015
O2	C1	N3	122.562	O2	C1	H4	110.899
N3	C1	H4	126.539

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.322
2	O	-0.524
3	N	-0.592
4	H	0.139
5	H	0.385
6	H	0.271

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

	x	y	z	Total
	0.026	1.329	0.000	1.330
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-20.313	3.681	0.000
y	3.681	-13.994	0.000
z	0.000	0.000	-19.159

Traceless
	x	y	z
x	-3.737	3.681	0.000
y	3.681	5.743	0.000
z	0.000	0.000	-2.006

Polar
3z²-r²	-4.011
x²-y²	-6.320
xy	3.681
xz	0.000
yz	0.000

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

	x	y	z
x	4.467	-0.187	0.000
y	-0.187	3.258	0.000
z	0.000	0.000	2.232

<r²> (average value of r²) Å²

<r²>	40.265
(<r²>)^1/2	6.345

Conformer 3 (CS CH up)

Jump to S1C1 S1C2

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

	hartrees
Energy at 0K	-168.921204
Energy at 298.15K	-168.925371
HF Energy	-168.921204
Nuclear repulsion energy	71.705876

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 HF/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4155	3757	74.96
2	A'	3731	3374	7.26
3	A'	3382	3058	13.91
4	A'	1897	1715	412.08
5	A'	1528	1381	2.53
6	A'	1449	1310	39.64
7	A'	1227	1110	321.52
8	A'	1178	1065	30.83
9	A'	643	582	45.75
10	A"	1195	1080	59.39
11	A"	941	851	104.17
12	A"	499	451	105.38

Unscaled Zero Point Vibrational Energy (zpe) 10911.9 cm^-1
Scaled (by 0.9042) Zero Point Vibrational Energy (zpe) 9866.6 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 HF/6-31+G**

A	B	C
2.27682	0.38878	0.33208

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

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

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.440
O2	-1.082	-0.349
N3	1.205	0.118
H4	-0.292	1.475
H5	-0.852	-1.267
H6	1.360	-0.876

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3387	1.2473	1.0755	1.9072	1.8923
O2	1.3387		2.3339	1.9877	0.9457	2.4981
N3	1.2473	2.3339		2.0204	2.4795	1.0055
H4	1.0755	1.9877	2.0204		2.7981	2.8730
H5	1.9072	0.9457	2.4795	2.7981		2.2466
H6	1.8923	2.4981	1.0055	2.8730	2.2466

picture of hydroxymethylimine state 1 conformation 3

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	112.054	C1	N3	H6	113.840
O2	C1	N3	128.940	O2	C1	H4	110.366
N3	C1	H4	120.694

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.326
2	O	-0.539
3	N	-0.537
4	H	0.154
5	H	0.359
6	H	0.238

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

	x	y	z	Total
	-1.141	-1.966	0.000	2.273
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.135	-2.281	0.000
y	-2.281	-12.808	0.000
z	0.000	0.000	-19.080

Traceless
	x	y	z
x	-8.190	-2.281	0.000
y	-2.281	8.800	0.000
z	0.000	0.000	-0.609

Polar
3z²-r²	-1.218
x²-y²	-11.327
xy	-2.281
xz	0.000
yz	0.000

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

	x	y	z
x	4.404	-0.215	0.000
y	-0.215	3.302	0.000
z	0.000	0.000	2.211

<r²> (average value of r²) Å²

<r²>	40.628
(<r²>)^1/2	6.374