CCCBDB calculation results Page

using model chemistry: B3PW91/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 B3PW91/STO-3G

Rotational Constants (cm^-1) from geometry optimized at B3PW91/STO-3G
See section I.F.4 to change rotational constant units

Geometric Data calculated at B3PW91/STO-3G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3PW91/STO-3G

	hartrees
Energy at 0K	-205.159274
Energy at 298.15K	-205.162433
HF Energy	-205.159274
Nuclear repulsion energy	99.054852

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 B3PW91/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	3748	3317	22.72	37.98	0.29	0.44
2	A	3394	3004	1.77	40.00	0.62	0.76
3	A	3266	2891	3.42	49.14	0.15	0.26
4	A	2384	2110	20.09	19.85	0.23	0.38
5	A	1611	1426	2.84	16.23	0.74	0.85
6	A	1584	1402	17.82	13.58	0.67	0.80
7	A	1442	1276	8.98	7.18	0.56	0.72
8	A	1296	1147	5.22	5.93	0.66	0.80
9	A	1119	990	18.11	3.24	0.30	0.46
10	A	1005	890	13.29	0.94	0.57	0.73
11	A	905	801	10.05	2.03	0.21	0.35
12	A	575	509	2.38	1.70	0.29	0.45
13	A	423	375	57.60	2.73	0.74	0.85
14	A	308	273	34.96	5.24	0.75	0.86
15	A	203	180	3.74	2.47	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 11631.7 cm^-1
Scaled (by 0.885) Zero Point Vibrational Energy (zpe) 10294.0 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 B3PW91/STO-3G

A	B	C
1.05764	0.15158	0.13768

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

Geometric Data calculated at B3PW91/STO-3G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.588	0.604	0.038
C2	0.850	0.130	-0.000
O3	-1.560	-0.474	-0.121
H4	-0.727	1.184	0.983
H5	-0.750	1.301	-0.813
H6	-1.381	-1.040	0.714
N7	1.968	-0.294	-0.020

Atom - Atom Distances (Å)

	C1	C2	O3	H4	H5	H6	N7
C1		1.5147	1.4600	1.1173	1.1116	1.9466	2.7097
C2	1.5147		2.4873	2.1363	2.1422	2.6180	1.1958
O3	1.4600	2.4873		2.1592	2.0703	1.0250	3.5339
H4	1.1173	2.1363	2.1592		1.7994	2.3344	3.2330
H5	1.1116	2.1422	2.0703	1.7994		2.8657	3.2488
H6	1.9466	2.6180	1.0250	2.3344	2.8657		3.5081
N7	2.7097	1.1958	3.5339	3.2330	3.2488	3.5081

picture of cyanomethanol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N7	177.443	C1	O3	H6	101.699
C2	C1	O3	113.460	C2	C1	H4	107.561
C2	C1	H5	108.336	O3	C1	H4	113.137
O3	C1	H5	106.442	H4	C1	H5	107.670

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/STO-3G Charges (e)

Number	Element	Mulliken
1	C	-0.060
2	C	0.047
3	O	-0.219
4	H	0.103
5	H	0.118
6	H	0.190
7	N	-0.178

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

	x	y	z	Total
	-2.030	0.909	1.175	2.516
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-28.408	0.934	-1.545
y	0.934	-19.500	-1.262
z	-1.545	-1.262	-19.892

Traceless
	x	y	z
x	-8.712	0.934	-1.545
y	0.934	4.650	-1.262
z	-1.545	-1.262	4.062

Polar
3z²-r²	8.124
x²-y²	-8.908
xy	0.934
xz	-1.545
yz	-1.262

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

	x	y	z
x	3.373	-0.229	-0.050
y	-0.229	1.998	-0.252
z	-0.050	-0.252	1.580

<r²> (average value of r²) Å²

<r²>	81.229
(<r²>)^1/2	9.013

	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: B3PW91/STO-3G

States and conformations

Conformer 1 (Cs)

Conformer 2 (C1)

All results from a given calculation for HOCH₂CN (cyanomethanol)