CCCBDB calculation results Page

using model chemistry: B1B95/STO-3G

States and conformations

State	Conformation	minimum conformation	conformer description	state description
1	2	yes	C1	¹A

State

Conformation

minimum conformation

conformer description

state description

yes

¹A

Conformer 1 (Cs)

Jump to S1C2

Vibrational Frequencies calculated at B1B95/STO-3G

Rotational Constants (cm^-1) from geometry optimized at B1B95/STO-3G
See section I.F.4 to change rotational constant units

Geometric Data calculated at B1B95/STO-3G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B1B95/STO-3G

	hartrees
Energy at 0K	-205.163390
Energy at 298.15K	-205.166570
HF Energy	-205.163390
Nuclear repulsion energy	99.381425

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)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A	3779	3337	21.22	38.38	0.29	0.44
2	A	3413	3014	2.13	39.86	0.62	0.77
3	A	3288	2903	2.71	48.73	0.15	0.26
4	A	2418	2135	20.59	18.95	0.23	0.38
5	A	1615	1426	3.10	16.26	0.74	0.85
6	A	1585	1400	17.83	13.62	0.68	0.81
7	A	1448	1279	9.24	6.85	0.56	0.72
8	A	1299	1147	5.12	6.08	0.66	0.80
9	A	1133	1001	18.28	3.26	0.32	0.48
10	A	1008	890	12.93	0.98	0.55	0.71
11	A	916	809	10.32	2.14	0.21	0.35
12	A	580	512	2.21	1.62	0.29	0.46
13	A	425	375	56.55	2.54	0.74	0.85
14	A	313	276	38.60	5.44	0.75	0.86
15	A	206	182	4.03	2.62	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 11713.7 cm^-1
Scaled (by 0.883) Zero Point Vibrational Energy (zpe) 10343.2 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
1.06878	0.15241	0.13850

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

Geometric Data calculated at B1B95/STO-3G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.586	0.601	0.038
C2	0.847	0.126	-0.000
O3	-1.557	-0.470	-0.120
H4	-0.723	1.180	0.980
H5	-0.745	1.298	-0.810
H6	-1.379	-1.039	0.709
N7	1.962	-0.291	-0.020

Atom - Atom Distances (Å)

	C1	C2	O3	H4	H5	H6	N7
C1		1.5097	1.4543	1.1146	1.1091	1.9419	2.7007
C2	1.5097		2.4790	2.1298	2.1354	2.6111	1.1916
O3	1.4543	2.4790		2.1519	2.0643	1.0215	3.5249
H4	1.1146	2.1298	2.1519		1.7945	2.3303	3.2216
H5	1.1091	2.1354	2.0643	1.7945		2.8590	3.2367
H6	1.9419	2.6111	1.0215	2.3303	2.8590		3.5014
N7	2.7007	1.1916	3.5249	3.2216	3.2367	3.5014

picture of cyanomethanol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N7	177.756	C1	O3	H6	101.895
C2	C1	O3	113.509	C2	C1	H4	107.552
C2	C1	H5	108.287	O3	C1	H4	113.135
O3	C1	H5	106.507	H4	C1	H5	107.607

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.056
2	C	0.048
3	O	-0.227
4	H	0.102
5	H	0.118
6	H	0.193
7	N	-0.179

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

	x	y	z	Total
	-1.997	0.910	1.187	2.495
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-28.468	0.934	-1.564
y	0.934	-19.489	-1.269
z	-1.564	-1.269	-19.893

Traceless
	x	y	z
x	-8.776	0.934	-1.564
y	0.934	4.691	-1.269
z	-1.564	-1.269	4.085

Polar
3z²-r²	8.170
x²-y²	-8.979
xy	0.934
xz	-1.564
yz	-1.269

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

	x	y	z
x	3.320	-0.231	-0.049
y	-0.231	1.985	-0.253
z	-0.049	-0.253	1.573

<r²> (average value of r²) Å²

<r²>	80.838
(<r²>)^1/2	8.991

	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 HOCH2CN (cyanomethanol)

using model chemistry: B1B95/STO-3G

States and conformations

Conformer 1 (Cs)

Conformer 2 (C1)

All results from a given calculation for HOCH₂CN (cyanomethanol)