CCCBDB calculation results Page

using model chemistry: B1B95/6-311G**

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 B1B95/6-311G**

Rotational Constants (cm^-1) from geometry optimized at B1B95/6-311G**
See section I.F.4 to change rotational constant units

Geometric Data calculated at B1B95/6-311G**

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B1B95/6-311G**

	hartrees
Energy at 0K	-207.929543
Energy at 298.15K	-207.932938
HF Energy	-207.929543
Nuclear repulsion energy	102.716373

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 B1B95/6-311G**

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	3887	3732	49.00	58.32	0.28	0.44
2	A	3131	3006	3.93	81.96	0.39	0.56
3	A	3042	2920	25.19	117.13	0.15	0.25
4	A	2391	2296	0.43	58.32	0.24	0.38
5	A	1487	1428	4.66	11.43	0.68	0.81
6	A	1421	1364	43.33	6.08	0.72	0.84
7	A	1379	1324	1.23	4.97	0.75	0.86
8	A	1230	1181	16.85	3.41	0.60	0.75
9	A	1114	1070	107.96	5.37	0.32	0.49
10	A	991	951	19.65	0.57	0.44	0.61
11	A	912	876	16.38	1.98	0.13	0.23
12	A	593	569	2.21	1.92	0.27	0.43
13	A	398	382	57.03	1.18	0.73	0.84
14	A	313	300	97.83	4.26	0.75	0.85
15	A	217	208	9.54	4.23	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 11251.5 cm^-1
Scaled (by 0.9601) Zero Point Vibrational Energy (zpe) 10802.6 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 B1B95/6-311G**

A	B	C
1.13688	0.16290	0.14778

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

Geometric Data calculated at B1B95/6-311G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.568	0.585	0.038
C2	0.821	0.115	-0.006
O3	-1.500	-0.450	-0.110
H4	-0.703	1.150	0.966
H5	-0.725	1.274	-0.791
H6	-1.389	-1.065	0.617
N7	1.900	-0.280	-0.015

Atom - Atom Distances (Å)

	C1	C2	O3	H4	H5	H6	N7
C1		1.4670	1.4005	1.0954	1.0892	1.9316	2.6160
C2	1.4670		2.3912	2.0834	2.0853	2.5816	1.1494
O3	1.4005	2.3912		2.0866	2.0093	0.9585	3.4060
H4	1.0954	2.0834	2.0866		1.7615	2.3451	3.1283
H5	1.0892	2.0853	2.0093	1.7615		2.8096	3.1480
H6	1.9316	2.5816	0.9585	2.3451	2.8096		3.4400
N7	2.6160	1.1494	3.4060	3.1283	3.1480	3.4400

picture of cyanomethanol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N7	178.057	C1	O3	H6	108.476
C2	C1	O3	112.981	C2	C1	H4	107.914
C2	C1	H5	108.427	O3	C1	H4	112.872
O3	C1	H5	106.949	H4	C1	H5	107.480

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-311G** Charges (e)

Number	Element	Mulliken
1	C	0.012
2	C	0.033
3	O	-0.371
4	H	0.157
5	H	0.169
6	H	0.255
7	N	-0.255

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

	x	y	z	Total
	-2.391	1.142	1.343	2.970
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-31.561	1.185	-1.938
y	1.185	-20.415	-1.751
z	-1.938	-1.751	-21.609

Traceless
	x	y	z
x	-10.549	1.185	-1.938
y	1.185	6.170	-1.751
z	-1.938	-1.751	4.379

Polar
3z²-r²	8.758
x²-y²	-11.146
xy	1.185
xz	-1.938
yz	-1.751

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

	x	y	z
x	5.455	-0.461	-0.041
y	-0.461	3.680	-0.122
z	-0.041	-0.122	3.144

<r²> (average value of r²) Å²

<r²>	77.958
(<r²>)^1/2	8.829

	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: B1B95/6-311G**

States and conformations

Conformer 1 (Cs)

Conformer 2 (C1)

All results from a given calculation for HOCH₂CN (cyanomethanol)