	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/6-311G**

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 HF/6-311G**

	hartrees
Energy at 0K	-168.951425
Energy at 298.15K	-168.955475
HF Energy	-168.951425
Nuclear repulsion energy	71.801250

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/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4201	3817	119.07
2	A'	3768	3424	9.80
3	A'	3219	2924	60.00
4	A'	1931	1755	263.87
5	A'	1572	1428	26.21
6	A'	1454	1321	210.13
7	A'	1297	1179	75.77
8	A'	1155	1049	198.44
9	A'	669	608	0.53
10	A"	1181	1073	8.54
11	A"	910	827	56.79
12	A"	354	322	91.16

Unscaled Zero Point Vibrational Energy (zpe) 10855.9 cm^-1
Scaled (by 0.9085) Zero Point Vibrational Energy (zpe) 9862.6 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/6-311G**

A	B	C
2.77838	0.37725	0.33215

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

Geometric Data calculated at HF/6-311G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.363
O2	-0.991	-0.533
N3	1.185	-0.000
H4	-0.335	1.396
H5	-1.828	-0.105
H6	1.794	0.795

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3360	1.2397	1.0857	1.8865	1.8457
O2	1.3360		2.2410	2.0371	0.9397	3.0859
N3	1.2397	2.2410		2.0638	3.0149	1.0013
H4	1.0857	2.0371	2.0638		2.1164	2.2125
H5	1.8865	0.9397	3.0149	2.1164		3.7321
H6	1.8457	3.0859	1.0013	2.2125	3.7321

picture of hydroxymethylimine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	110.789	C1	N3	H6	110.445
O2	C1	N3	120.880	O2	C1	H4	114.138
N3	C1	H4	124.982

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.285
2	O	-0.362
3	N	-0.410
4	H	0.064
5	H	0.255
6	H	0.168

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

	x	y	z	Total
	-2.204	3.526	0.000	4.158
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-14.091	1.172	0.000
y	1.172	-17.720	0.000
z	0.000	0.000	-18.579

Traceless
	x	y	z
x	4.058	1.172	0.000
y	1.172	-1.385	0.000
z	0.000	0.000	-2.673

Polar
3z²-r²	-5.347
x²-y²	3.629
xy	1.172
xz	0.000
yz	0.000

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

	x	y	z
x	4.525	-0.069	0.000
y	-0.069	2.675	0.000
z	0.000	0.000	1.730

<r²> (average value of r²) Å²

<r²>	40.513
(<r²>)^1/2	6.365

Conformer 2 (CS OH down)

Jump to S1C1 S1C3

Energy calculated at HF/6-311G**

	hartrees
Energy at 0K	-168.962330
Energy at 298.15K	-168.966592
HF Energy	-168.962330
Nuclear repulsion energy	72.140936

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/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4117	3740	93.00
2	A'	3773	3428	11.53
3	A'	3289	2988	36.18
4	A'	1902	1728	359.64
5	A'	1543	1402	41.00
6	A'	1482	1347	3.18
7	A'	1309	1189	122.51
8	A'	1166	1060	210.08
9	A'	642	584	55.94
10	A"	1190	1081	1.09
11	A"	911	828	32.91
12	A"	638	580	221.52

Unscaled Zero Point Vibrational Energy (zpe) 10981.8 cm^-1
Scaled (by 0.9085) Zero Point Vibrational Energy (zpe) 9976.9 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 HF/6-311G**

A	B	C
2.47197	0.39203	0.33837

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

Geometric Data calculated at HF/6-311G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.407
O2	-1.096	-0.342
N3	1.145	-0.079
H4	-0.255	1.458
H5	-0.834	-1.250
H6	1.846	0.635

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3278	1.2438	1.0810	1.8559	1.8603
O2	1.3278		2.2564	1.9863	0.9457	3.1004
N3	1.2438	2.2564		2.0789	2.2997	1.0008
H4	1.0810	1.9863	2.0789		2.7694	2.2571
H5	1.8559	0.9457	2.2997	2.7694		3.2771
H6	1.8603	3.1004	1.0008	2.2571	3.2771

picture of hydroxymethylimine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	108.259	C1	N3	H6	111.490
O2	C1	N3	122.638	O2	C1	H4	110.682
N3	C1	H4	126.680

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.318
2	O	-0.390
3	N	-0.468
4	H	0.095
5	H	0.268
6	H	0.178

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

	x	y	z	Total
	0.024	1.202	0.000	1.202
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-19.876	3.365	0.000
y	3.365	-13.725	0.000
z	0.000	0.000	-18.582

Traceless
	x	y	z
x	-3.723	3.365	0.000
y	3.365	5.504	0.000
z	0.000	0.000	-1.781

Polar
3z²-r²	-3.563
x²-y²	-6.151
xy	3.365
xz	0.000
yz	0.000

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

	x	y	z
x	4.060	-0.046	0.000
y	-0.046	3.012	0.000
z	0.000	0.000	1.718

<r²> (average value of r²) Å²

<r²>	39.888
(<r²>)^1/2	6.316

Conformer 3 (CS CH up)

Jump to S1C1 S1C2

Energy calculated at HF/6-311G**

	hartrees
Energy at 0K	-168.956377
Energy at 298.15K	-168.960570
HF Energy	-168.956377
Nuclear repulsion energy	71.866766

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/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4145	3766	66.29
2	A'	3696	3358	4.59
3	A'	3341	3035	18.88
4	A'	1901	1727	366.53
5	A'	1531	1391	2.92
6	A'	1470	1336	34.85
7	A'	1240	1127	300.17
8	A'	1189	1080	38.96
9	A'	649	590	44.57
10	A"	1198	1088	55.65
11	A"	948	861	95.55
12	A"	514	467	99.85

Unscaled Zero Point Vibrational Energy (zpe) 10910.5 cm^-1
Scaled (by 0.9085) Zero Point Vibrational Energy (zpe) 9912.2 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 HF/6-311G**

A	B	C
2.28471	0.39084	0.33375

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

Geometric Data calculated at HF/6-311G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.438
O2	-1.079	-0.351
N3	1.202	0.120
H4	-0.295	1.474
H5	-0.834	-1.262
H6	1.347	-0.876

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3368	1.2435	1.0770	1.8939	1.8819
O2	1.3368		2.3293	1.9865	0.9434	2.4823
N3	1.2435	2.3293		2.0184	2.4611	1.0063
H4	1.0770	1.9865	2.0184		2.7889	2.8667
H5	1.8939	0.9434	2.4611	2.7889		2.2155
H6	1.8819	2.4823	1.0063	2.8667	2.2155

picture of hydroxymethylimine state 1 conformation 3

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	111.147	C1	N3	H6	113.116
O2	C1	N3	128.994	O2	C1	H4	110.297
N3	C1	H4	120.708

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.312
2	O	-0.390
3	N	-0.444
4	H	0.124
5	H	0.250
6	H	0.148

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

	x	y	z	Total
	-1.070	-1.851	0.000	2.138
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-23.439	-2.082	0.000
y	-2.082	-12.702	0.000
z	0.000	0.000	-18.553

Traceless
	x	y	z
x	-7.812	-2.082	0.000
y	-2.082	8.294	0.000
z	0.000	0.000	-0.482

Polar
3z²-r²	-0.964
x²-y²	-10.737
xy	-2.082
xz	0.000
yz	0.000

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

	x	y	z
x	3.864	-0.295	0.000
y	-0.295	3.174	0.000
z	0.000	0.000	1.741

<r²> (average value of r²) Å²

<r²>	40.186
(<r²>)^1/2	6.339