CCCBDB calculation results Page

using model chemistry: SVWN/6-311G**

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 SVWN/6-311G**

Rotational Constants (cm^-1) from geometry optimized at SVWN/6-311G**
See section I.F.4 to change rotational constant units

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

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at SVWN/6-311G**

	hartrees
Energy at 0K	-206.901487
Energy at 298.15K	-206.904828
HF Energy	-206.901487
Nuclear repulsion energy	102.790335

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 SVWN/6-311G**

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	3736	3697	51.31	66.53	0.26	0.42
2	A	3013	2982	1.17	95.12	0.35	0.52
3	A	2912	2882	21.99	134.93	0.17	0.29
4	A	2317	2292	1.17	72.01	0.24	0.39
5	A	1404	1390	9.31	13.60	0.64	0.78
6	A	1357	1343	36.61	7.55	0.73	0.84
7	A	1316	1303	0.25	6.09	0.74	0.85
8	A	1180	1167	9.27	5.19	0.55	0.71
9	A	1097	1086	116.38	3.62	0.38	0.55
10	A	952	942	12.54	0.83	0.25	0.40
11	A	908	898	16.09	1.88	0.22	0.36
12	A	586	580	3.11	1.83	0.27	0.42
13	A	393	389	60.36	1.20	0.72	0.84
14	A	306	303	94.98	3.85	0.74	0.85
15	A	208	206	9.15	3.73	0.75	0.85

Unscaled Zero Point Vibrational Energy (zpe) 10842.7 cm^-1
Scaled (by 0.9896) Zero Point Vibrational Energy (zpe) 10729.9 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 SVWN/6-311G**

A	B	C
1.11979	0.16486	0.14911

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

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

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.567	0.583	0.039
C2	0.810	0.127	-0.008
O3	-1.490	-0.454	-0.108
H4	-0.703	1.165	0.974
H5	-0.734	1.285	-0.795
H6	-1.342	-1.097	0.606
N7	1.892	-0.283	-0.015

Atom - Atom Distances (Å)

	C1	C2	O3	H4	H5	H6	N7
C1		1.4517	1.3959	1.1103	1.1028	1.9347	2.6080
C2	1.4517		2.3748	2.0814	2.0843	2.5508	1.1572
O3	1.3959	2.3748		2.1006	2.0167	0.9719	3.3880
H4	1.1103	2.0814	2.1006		1.7742	2.3791	3.1322
H5	1.1028	2.0843	2.0167	1.7742		2.8291	3.1566
H6	1.9347	2.5508	0.9719	2.3791	2.8291		3.3921
N7	2.6080	1.1572	3.3880	3.1322	3.1566	3.3921

picture of cyanomethanol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N7	177.110	C1	O3	H6	108.257
C2	C1	O3	113.005	C2	C1	H4	107.923
C2	C1	H5	108.593	O3	C1	H4	113.403
O3	C1	H5	107.047	H4	C1	H5	106.588

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.091
2	C	0.003
3	O	-0.344
4	H	0.183
5	H	0.198
6	H	0.264
7	N	-0.213

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

	x	y	z	Total
	-2.392	1.074	1.305	2.929
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-31.764	1.228	-1.818
y	1.228	-20.465	-1.783
z	-1.818	-1.783	-21.896

Traceless
	x	y	z
x	-10.583	1.228	-1.818
y	1.228	6.365	-1.783
z	-1.818	-1.783	4.218

Polar
3z²-r²	8.436
x²-y²	-11.299
xy	1.228
xz	-1.818
yz	-1.783

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

	x	y	z
x	5.726	-0.503	-0.043
y	-0.503	3.882	-0.115
z	-0.043	-0.115	3.260

<r²> (average value of r²) Å²

<r²>	77.574
(<r²>)^1/2	8.808

	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: SVWN/6-311G**

States and conformations

Conformer 1 (Cs)

Conformer 2 (C1)

All results from a given calculation for HOCH₂CN (cyanomethanol)