	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/6-31G**

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/6-31G**

	hartrees
Energy at 0K	-168.908992
Energy at 298.15K	-168.913033
HF Energy	-168.908992
Nuclear repulsion energy	71.722046

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/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4211	3801	110.66
2	A'	3788	3419	5.57
3	A'	3239	2924	63.07
4	A'	1955	1764	262.22
5	A'	1581	1427	29.53
6	A'	1453	1312	221.32
7	A'	1297	1171	74.17
8	A'	1161	1048	202.72
9	A'	668	603	0.72
10	A"	1182	1067	12.48
11	A"	911	822	58.55
12	A"	354	319	96.50

Unscaled Zero Point Vibrational Energy (zpe) 10900.3 cm^-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 9838.6 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/6-31G**

A	B	C
2.76798	0.37671	0.33159

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

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

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.365
O2	-0.993	-0.530
N3	1.186	-0.004
H4	-0.332	1.398
H5	-1.834	-0.106
H6	1.803	0.786

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3366	1.2421	1.0854	1.8932	1.8514
O2	1.3366		2.2416	2.0384	0.9419	3.0898
N3	1.2421	2.2416		2.0664	3.0216	1.0017
H4	1.0854	2.0384	2.0664		2.1255	2.2211
H5	1.8932	0.9419	3.0216	2.1255		3.7443
H6	1.8514	3.0898	1.0017	2.2211	3.7443

picture of hydroxymethylimine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	111.201	C1	N3	H6	110.747
O2	C1	N3	120.706	O2	C1	H4	114.225
N3	C1	H4	125.069

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.418
2	O	-0.564
3	N	-0.572
4	H	0.105
5	H	0.351
6	H	0.262

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

	x	y	z	Total
	-2.216	3.564	0.000	4.197
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-13.856	1.232	0.000
y	1.232	-17.711	0.000
z	0.000	0.000	-18.528

Traceless
	x	y	z
x	4.263	1.232	0.000
y	1.232	-1.519	0.000
z	0.000	0.000	-2.744

Polar
3z²-r²	-5.488
x²-y²	3.855
xy	1.232
xz	0.000
yz	0.000

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

	x	y	z
x	4.484	-0.037	0.000
y	-0.037	2.586	0.000
z	0.000	0.000	1.439

<r²> (average value of r²) Å²

<r²>	40.516
(<r²>)^1/2	6.365

Conformer 2 (CS OH down)

Jump to S1C1 S1C3

Energy calculated at HF/6-31G**

	hartrees
Energy at 0K	-168.920254
Energy at 298.15K	-168.924511
HF Energy	-168.920254
Nuclear repulsion energy	72.064771

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/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4128	3726	91.27
2	A'	3796	3427	7.78
3	A'	3312	2990	38.42
4	A'	1923	1736	354.45
5	A'	1552	1401	47.02
6	A'	1486	1341	6.30
7	A'	1308	1180	136.06
8	A'	1172	1058	198.43
9	A'	642	580	57.12
10	A"	1192	1076	2.68
11	A"	913	824	32.88
12	A"	641	579	240.43

Unscaled Zero Point Vibrational Energy (zpe) 11032.4 cm^-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 9957.9 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/6-31G**

A	B	C
2.46187	0.39152	0.33780

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

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

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.409
O2	-1.098	-0.340
N3	1.145	-0.082
H4	-0.253	1.460
H5	-0.836	-1.251
H6	1.852	0.628

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3285	1.2461	1.0808	1.8582	1.8646
O2	1.3285		2.2578	1.9875	0.9480	3.1040
N3	1.2461	2.2578		2.0814	2.3003	1.0012
H4	1.0808	1.9875	2.0814		2.7722	2.2634
H5	1.8582	0.9480	2.3003	2.7722		3.2789
H6	1.8646	3.1040	1.0012	2.2634	3.2789

picture of hydroxymethylimine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	108.257	C1	N3	H6	111.679
O2	C1	N3	122.519	O2	C1	H4	110.739
N3	C1	H4	126.742

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.446
2	O	-0.583
3	N	-0.628
4	H	0.135
5	H	0.361
6	H	0.268

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

	x	y	z	Total
	0.046	1.196	0.000	1.197
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-19.744	3.422	0.000
y	3.422	-13.663	0.000
z	0.000	0.000	-18.524

Traceless
	x	y	z
x	-3.651	3.422	0.000
y	3.422	5.471	0.000
z	0.000	0.000	-1.820

Polar
3z²-r²	-3.641
x²-y²	-6.081
xy	3.422
xz	0.000
yz	0.000

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

	x	y	z
x	4.007	-0.024	0.000
y	-0.024	2.912	0.000
z	0.000	0.000	1.430

<r²> (average value of r²) Å²

<r²>	39.887
(<r²>)^1/2	6.316

Conformer 3 (CS CH up)

Jump to S1C1 S1C2

Energy calculated at HF/6-31G**

	hartrees
Energy at 0K	-168.914295
Energy at 298.15K	-168.918474
HF Energy	-168.914295
Nuclear repulsion energy	71.757709

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/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4158	3753	60.42
2	A'	3720	3358	2.85
3	A'	3368	3040	20.30
4	A'	1920	1733	357.90
5	A'	1532	1383	3.95
6	A'	1473	1330	31.89
7	A'	1236	1116	325.66
8	A'	1190	1074	33.87
9	A'	649	586	44.17
10	A"	1200	1084	53.19
11	A"	947	855	109.42
12	A"	508	458	109.26

Unscaled Zero Point Vibrational Energy (zpe) 10950.2 cm^-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 9883.6 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/6-31G**

A	B	C
2.28439	0.38918	0.33253

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

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

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.438
O2	-1.081	-0.350
N3	1.204	0.120
H4	-0.293	1.474
H5	-0.843	-1.265
H6	1.356	-0.875

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3382	1.2456	1.0768	1.9004	1.8875
O2	1.3382		2.3334	1.9876	0.9454	2.4932
N3	1.2456	2.3334		2.0188	2.4716	1.0062
H4	1.0768	1.9876	2.0188		2.7941	2.8701
H5	1.9004	0.9454	2.4716	2.7941		2.2333
H6	1.8875	2.4932	1.0062	2.8701	2.2333

picture of hydroxymethylimine state 1 conformation 3

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	111.485	C1	N3	H6	113.482
O2	C1	N3	129.103	O2	C1	H4	110.312
N3	C1	H4	120.585

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.442
2	O	-0.586
3	N	-0.603
4	H	0.159
5	H	0.345
6	H	0.244

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

	x	y	z	Total
	-1.073	-1.914	0.000	2.194
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-23.329	-2.062	0.000
y	-2.062	-12.631	0.000
z	0.000	0.000	-18.512

Traceless
	x	y	z
x	-7.757	-2.062	0.000
y	-2.062	8.290	0.000
z	0.000	0.000	-0.532

Polar
3z²-r²	-1.065
x²-y²	-10.698
xy	-2.062
xz	0.000
yz	0.000

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

	x	y	z
x	3.789	-0.316	0.000
y	-0.316	3.117	0.000
z	0.000	0.000	1.452

<r²> (average value of r²) Å²

<r²>	40.254
(<r²>)^1/2	6.345