	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: B1B95/STO-3G

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 B1B95/STO-3G

	hartrees
Energy at 0K	-167.534583
Energy at 298.15K	-167.538392
HF Energy	-167.534583
Nuclear repulsion energy	68.566582

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 B1B95/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3817	3370	10.10
2	A'	3547	3132	9.66
3	A'	3305	2918	4.52
4	A'	1841	1626	75.15
5	A'	1517	1339	29.61
6	A'	1410	1245	42.98
7	A'	1303	1151	51.74
8	A'	1138	1005	122.29
9	A'	568	502	1.28
10	A"	1060	936	3.97
11	A"	803	709	36.30
12	A"	393	347	31.66

Unscaled Zero Point Vibrational Energy (zpe) 10350.8 cm^-1
Scaled (by 0.883) Zero Point Vibrational Energy (zpe) 9139.7 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 B1B95/STO-3G

A	B	C
2.33482	0.35450	0.30777

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

Geometric Data calculated at B1B95/STO-3G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.399
O2	-1.031	-0.551
N3	1.230	-0.043
H4	-0.332	1.462
H5	-1.875	0.018
H6	1.839	0.834

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.4018	1.3076	1.1127	1.9133	1.8894
O2	1.4018		2.3171	2.1303	1.0183	3.1860
N3	1.3076	2.3171		2.1690	3.1059	1.0678
H4	1.1127	2.1303	2.1690		2.1130	2.2591
H5	1.9133	1.0183	3.1059	2.1130		3.8022
H6	1.8894	3.1860	1.0678	2.2591	3.8022

picture of hydroxymethylimine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	103.344	C1	N3	H6	104.934
O2	C1	N3	117.530	O2	C1	H4	115.339
N3	C1	H4	127.131

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/STO-3G Charges (e)

Number	Element	Mulliken
1	C	0.091
2	O	-0.212
3	N	-0.309
4	H	0.068
5	H	0.209
6	H	0.154

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

	x	y	z	Total
	-1.890	2.894	0.000	3.456
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-13.922	0.953	0.000
y	0.953	-16.138	0.000
z	0.000	0.000	-16.593

Traceless
	x	y	z
x	2.443	0.953	0.000
y	0.953	-0.880	0.000
z	0.000	0.000	-1.563

Polar
3z²-r²	-3.126
x²-y²	2.216
xy	0.953
xz	0.000
yz	0.000

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

	x	y	z
x	3.630	0.201	0.000
y	0.201	1.518	0.000
z	0.000	0.000	0.422

<r²> (average value of r²) Å²

<r²>	42.042
(<r²>)^1/2	6.484

Conformer 2 (CS OH down)

Jump to S1C1 S1C3

Energy calculated at B1B95/STO-3G

	hartrees
Energy at 0K	-167.545805
Energy at 298.15K	-167.549799
HF Energy	-167.545805
Nuclear repulsion energy	69.110927

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 B1B95/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3769	3328	11.59
2	A'	3557	3141	5.69
3	A'	3386	2990	0.21
4	A'	1812	1600	110.91
5	A'	1539	1359	15.76
6	A'	1433	1265	17.82
7	A'	1247	1101	17.16
8	A'	1151	1017	94.62
9	A'	525	463	33.40
10	A"	1075	949	0.67
11	A"	819	723	50.13
12	A"	682	602	94.67

Unscaled Zero Point Vibrational Energy (zpe) 10497.2 cm^-1
Scaled (by 0.883) Zero Point Vibrational Energy (zpe) 9269.0 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 B1B95/STO-3G

A	B	C
2.13495	0.36980	0.31520

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

Geometric Data calculated at B1B95/STO-3G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.447
O2	-1.143	-0.345
N3	1.179	-0.119
H4	-0.268	1.522
H5	-0.736	-1.282
H6	1.892	0.672

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3900	1.3078	1.1082	1.8787	1.9058
O2	1.3900		2.3326	2.0617	1.0219	3.2010
N3	1.3078	2.3326		2.1878	2.2400	1.0658
H4	1.1082	2.0617	2.1878		2.8428	2.3210
H5	1.8787	1.0219	2.2400	2.8428		3.2751
H6	1.9058	3.2010	1.0658	2.3210	3.2751

picture of hydroxymethylimine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	101.229	C1	N3	H6	106.373
O2	C1	N3	119.651	O2	C1	H4	110.729
N3	C1	H4	129.619

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/STO-3G Charges (e)

Number	Element	Mulliken
1	C	0.095
2	O	-0.222
3	N	-0.339
4	H	0.086
5	H	0.223
6	H	0.157

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

	x	y	z	Total
	-0.032	0.864	0.000	0.865
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-18.136	2.685	0.000
y	2.685	-13.362	0.000
z	0.000	0.000	-16.586

Traceless
	x	y	z
x	-3.162	2.685	0.000
y	2.685	3.999	0.000
z	0.000	0.000	-0.837

Polar
3z²-r²	-1.674
x²-y²	-4.774
xy	2.685
xz	0.000
yz	0.000

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

	x	y	z
x	2.902	0.296	0.000
y	0.296	2.033	0.000
z	0.000	0.000	0.424

<r²> (average value of r²) Å²

<r²>	41.040
(<r²>)^1/2	6.406

Conformer 3 (CS CH up)

Jump to S1C1 S1C2

Energy calculated at B1B95/STO-3G

	hartrees
Energy at 0K	-167.542044
Energy at 298.15K	-167.545992
HF Energy	-167.542044
Nuclear repulsion energy	68.638573

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 B1B95/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3761	3321	20.09
2	A'	3469	3063	29.96
3	A'	3451	3047	4.17
4	A'	1797	1587	84.98
5	A'	1519	1341	9.98
6	A'	1479	1306	9.58
7	A'	1251	1104	69.07
8	A'	1138	1005	59.62
9	A'	547	483	32.88
10	A"	1141	1007	44.35
11	A"	806	712	7.73
12	A"	566	500	71.61

Unscaled Zero Point Vibrational Energy (zpe) 10462.3 cm^-1
Scaled (by 0.883) Zero Point Vibrational Energy (zpe) 9238.2 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 B1B95/STO-3G

A	B	C
2.12633	0.35602	0.30496

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

Geometric Data calculated at B1B95/STO-3G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.452
O2	-1.140	-0.358
N3	1.267	0.127
H4	-0.291	1.518
H5	-0.756	-1.306
H6	1.298	-0.947

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3986	1.3080	1.1046	1.9141	1.9088
O2	1.3986		2.4550	2.0590	1.0225	2.5079
N3	1.3080	2.4550		2.0888	2.4791	1.0745
H4	1.1046	2.0590	2.0888		2.8619	2.9331
H5	1.9141	1.0225	2.4791	2.8619		2.0853
H6	1.9088	2.5079	1.0745	2.9331	2.0853

picture of hydroxymethylimine state 1 conformation 3

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	103.387	C1	N3	H6	106.074
O2	C1	N3	130.167	O2	C1	H4	110.123
N3	C1	H4	119.710

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/STO-3G Charges (e)

Number	Element	Mulliken
1	C	0.089
2	O	-0.215
3	N	-0.309
4	H	0.101
5	H	0.202
6	H	0.132

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

	x	y	z	Total
	-1.050	-1.728	0.000	2.021
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.329	-1.606	0.000
y	-1.606	-12.725	0.000
z	0.000	0.000	-16.617

Traceless
	x	y	z
x	-6.658	-1.606	0.000
y	-1.606	6.248	0.000
z	0.000	0.000	0.410

Polar
3z²-r²	0.821
x²-y²	-8.604
xy	-1.606
xz	0.000
yz	0.000

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

	x	y	z
x	2.521	-0.167	0.000
y	-0.167	2.319	0.000
z	0.000	0.000	0.466

<r²> (average value of r²) Å²

<r²>	41.792
(<r²>)^1/2	6.465