CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	no	Cs	¹A^'
1	2	yes	C1	¹A

Conformer 1 (Cs)

Jump to S1C2

Energy calculated at B2PLYP=FULLultrafine/cc-pVDZ

	hartrees
Energy at 0K	-207.773379
Energy at 298.15K
HF Energy	-207.568167
Nuclear repulsion energy	101.772520

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 B2PLYP=FULLultrafine/cc-pVDZ

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'	3823	3663	43.76	106.05	0.29	0.45
2	A'	3025	2899	31.71	134.96	0.06	0.11
3	A'	2304	2208	1.63	45.62	0.25	0.40
4	A'	1496	1434	2.75	13.12	0.64	0.78
5	A'	1467	1405	14.22	2.56	0.64	0.78
6	A'	1264	1211	79.44	3.47	0.75	0.86
7	A'	1105	1059	87.50	6.20	0.41	0.59
8	A'	905	868	14.72	3.54	0.12	0.22
9	A'	573	549	5.07	1.84	0.55	0.71
10	A'	227	217	1.33	2.60	0.75	0.86
11	A"	3063	2935	25.11	79.05	0.75	0.86
12	A"	1260	1207	0.04	9.18	0.75	0.86
13	A"	1031	988	2.85	0.28	0.75	0.86
14	A"	360	345	4.50	4.09	0.75	0.86
15	A"	201	193	114.69	3.40	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 11051.4 cm^-1
Scaled (by 0.9582) Zero Point Vibrational Energy (zpe) 10589.4 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 B2PLYP=FULLultrafine/cc-pVDZ

A	B	C
1.17845	0.16041	0.14509

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

Geometric Data calculated at B2PLYP=FULLultrafine/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.806	0.000
C2	-0.653	-0.515	0.000
N3	-1.196	-1.549	0.000
O4	1.399	0.613	0.000
H5	-0.356	1.353	0.892
H6	-0.356	1.353	-0.892
H7	1.804	1.491	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	O4	H5	H6	H7
C1		1.4728	2.6412	1.4125	1.1056	1.1056	1.9295
C2	1.4728		1.1686	2.3414	2.0910	2.0910	3.1710
N3	2.6412	1.1686		3.3780	3.1504	3.1504	4.2707
O4	1.4125	2.3414	3.3780		2.1036	2.1036	0.9663
H5	1.1056	2.0910	3.1504	2.1036		1.7842	2.3409
H6	1.1056	2.0910	3.1504	2.1036	1.7842		2.3409
H7	1.9295	3.1710	4.2707	0.9663	2.3409	2.3409

picture of cyanomethanol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N7	24.472	C1	O3	H6	19.587
C2	C1	O3	0.618	C2	C1	H4	108.463
C2	C1	H5	107.529	O3	C1	H4	109.081
O3	C1	H5	107.199	H4	C1	H5	112.742

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP=FULLultrafine/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.180
2	C	-0.104
3	N	-0.094
4	O	-0.258
5	H	0.060
6	H	0.060
7	H	0.157

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

	x	y	z	Total
	1.031	4.512	0.000	4.629
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.566	-0.517	0.006
y	-0.517	-22.867	-0.006
z	0.006	-0.006	-22.741

Traceless
	x	y	z
x	-1.762	-0.517	0.006
y	-0.517	0.786	-0.006
z	0.006	-0.006	0.975

Polar
3z²-r²	1.950
x²-y²	-1.699
xy	-0.517
xz	0.006
yz	-0.006

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

	x	y	z
x	4.056	1.119	-0.001
y	1.119	5.036	0.002
z	-0.001	0.002	2.912

<r²> (average value of r²) Å²

<r²>	79.116
(<r²>)^1/2	8.895

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B2PLYP=FULLultrafine/cc-pVDZ

	hartrees
Energy at 0K	-207.776845
Energy at 298.15K
HF Energy	-207.571371
Nuclear repulsion energy	101.678404

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 B2PLYP=FULLultrafine/cc-pVDZ

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	3808	3649	43.01	63.15	0.27	0.43
2	A	3140	3009	5.54	84.80	0.42	0.60
3	A	3047	2919	28.62	119.99	0.14	0.25
4	A	2288	2192	1.29	44.50	0.24	0.38
5	A	1480	1418	2.27	13.08	0.67	0.80
6	A	1424	1365	47.14	5.79	0.74	0.85
7	A	1377	1319	2.30	4.86	0.74	0.85
8	A	1229	1178	16.06	3.99	0.61	0.76
9	A	1099	1053	98.25	5.37	0.34	0.51
10	A	992	950	18.42	0.67	0.40	0.57
11	A	904	866	16.78	2.68	0.15	0.26
12	A	579	555	2.55	1.81	0.26	0.41
13	A	395	378	66.99	1.05	0.72	0.84
14	A	310	297	72.80	4.41	0.75	0.86
15	A	212	203	7.58	3.88	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 11141.6 cm^-1
Scaled (by 0.9582) Zero Point Vibrational Energy (zpe) 10675.9 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 B2PLYP=FULLultrafine/cc-pVDZ

A	B	C
1.11675	0.15964	0.14488

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

Geometric Data calculated at B2PLYP=FULLultrafine/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.579	0.589	0.038
C2	0.824	0.118	-0.005
O3	-1.512	-0.457	-0.111
H4	-0.716	1.162	0.972
H5	-0.740	1.280	-0.801
H6	-1.387	-1.068	0.629
N7	1.924	-0.280	-0.016

Atom - Atom Distances (Å)

	C1	C2	O3	H4	H5	H6	N7
C1		1.4804	1.4098	1.1049	1.0987	1.9361	2.6496
C2	1.4804		2.4079	2.1018	2.1050	2.5880	1.1696
O3	1.4098	2.4079		2.1046	2.0225	0.9674	3.4415
H4	1.1049	2.1018	2.1046		1.7774	2.3539	3.1661
H5	1.0987	2.1050	2.0225	1.7774		2.8243	3.1855
H6	1.9361	2.5880	0.9674	2.3539	2.8243		3.4641
N7	2.6496	1.1696	3.4415	3.1661	3.1855	3.4641

picture of cyanomethanol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N7	178.259	C1	O3	H6	107.605
C2	C1	O3	112.820	C2	C1	H4	107.894
C2	C1	H5	108.502	O3	C1	H4	113.078
O3	C1	H5	106.809	H4	C1	H5	107.525

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP=FULLultrafine/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.199
2	C	-0.142
3	O	-0.262
4	H	0.062
5	H	0.081
6	H	0.158
7	N	-0.096

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

	x	y	z	Total
	-2.314	1.043	1.276	2.841
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-31.228	1.126	-1.832
y	1.126	-20.615	-1.693
z	-1.832	-1.693	-21.704

Traceless
	x	y	z
x	-10.068	1.126	-1.832
y	1.126	5.851	-1.693
z	-1.832	-1.693	4.217

Polar
3z²-r²	8.435
x²-y²	-10.613
xy	1.126
xz	-1.832
yz	-1.693

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

	x	y	z
x	5.258	-0.419	-0.035
y	-0.419	3.597	-0.137
z	-0.035	-0.137	3.080

<r²> (average value of r²) Å²

<r²>	79.179
(<r²>)^1/2	8.898

All results from a given calculation for HOCH₂CN (cyanomethanol)

using model chemistry: B2PLYP=FULLultrafine/cc-pVDZ

States and conformations

Conformer 1 (Cs)

Conformer 2 (C1)

	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: B2PLYP=FULLultrafine/cc-pVDZ

States and conformations

Conformer 1 (Cs)

Conformer 2 (C1)

All results from a given calculation for HOCH₂CN (cyanomethanol)