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/6-31G(2df,p)

	hartrees
Energy at 0K	-247.068779
Energy at 298.15K	-247.074368
HF Energy	-246.783261
Nuclear repulsion energy	157.209733

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/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3177	3034	15.06
2	A'	3020	2884	46.30
3	A'	3006	2871	20.78
4	A'	2310	2206	1.12
5	A'	1534	1465	4.47
6	A'	1514	1445	6.24
7	A'	1494	1427	0.54
8	A'	1424	1360	41.34
9	A'	1238	1183	44.90
10	A'	1172	1119	131.51
11	A'	1004	959	28.57
12	A'	955	912	6.53
13	A'	547	522	1.81
14	A'	382	365	2.27
15	A'	182	174	2.56
16	A"	3077	2939	42.42
17	A"	3038	2901	27.01
18	A"	1507	1439	7.08
19	A"	1270	1213	3.69
20	A"	1195	1141	3.09
21	A"	1045	998	1.42
22	A"	380	363	2.17
23	A"	232	221	3.76
24	A"	89	85	0.02

Unscaled Zero Point Vibrational Energy (zpe) 17395.2 cm^-1
Scaled (by 0.955) Zero Point Vibrational Energy (zpe) 16612.4 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/6-31G(2df,p)

A	B	C
0.98860	0.08241	0.07832

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

Geometric Data calculated at B2PLYP/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.126	-0.354	0.000
O2	-0.736	-0.605	0.000
C3	0.000	0.589	0.000
C4	1.430	0.267	0.000
N5	2.571	0.048	0.000
H6	-2.622	-1.323	0.000
H7	-2.434	0.208	0.891
H8	-2.434	0.208	-0.891
H9	-0.221	1.203	-0.886
H10	-0.221	1.203	0.886

Atom - Atom Distances (Å)

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4132	2.3259	3.6105	4.7142	1.0887	1.0978	1.0978	2.6148	2.6148
O2	1.4132		1.4023	2.3349	3.3702	2.0182	2.0832	2.0832	2.0778	2.0778
C3	2.3259	1.4023		1.4661	2.6269	3.2449	2.6196	2.6196	1.1001	1.1001
C4	3.6105	2.3349	1.4661		1.1612	4.3530	3.9660	3.9660	2.0946	2.0946
N5	4.7142	3.3702	2.6269	1.1612		5.3704	5.0857	5.0857	3.1483	3.1483
H6	1.0887	2.0182	3.2449	4.3530	5.3704		1.7821	1.7821	3.5956	3.5956
H7	1.0978	2.0832	2.6196	3.9660	5.0857	1.7821		1.7827	3.0070	2.4257
H8	1.0978	2.0832	2.6196	3.9660	5.0857	1.7821	1.7827		2.4257	3.0070
H9	2.6148	2.0778	1.1001	2.0946	3.1483	3.5956	3.0070	2.4257		1.7714
H10	2.6148	2.0778	1.1001	2.0946	3.1483	3.5956	2.4257	3.0070	1.7714

picture of Methoxyacetonitrile state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	111.400	O2	C1	H6	106.828
O2	C1	H7	111.504	O2	C1	H8	111.504
O2	C3	C4	108.961	O2	C3	H9	111.693
O2	C3	H10	111.693	C3	C4	N5	178.192
C4	C3	H9	108.578	C4	C3	H10	108.578
H6	C1	H7	109.187	H6	C1	H8	109.187
H7	C1	H8	108.579	H9	C3	H10	107.241

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.235
2	O	-0.265
3	C	-0.173
4	C	0.216
5	N	-0.243
6	H	0.155
7	H	0.123
8	H	0.123
9	H	0.149
10	H	0.149

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

	x	y	z	Total
	-4.249	1.666	0.000	4.564
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.914	0.695	0.000
y	0.695	-28.899	0.000
z	0.000	0.000	-28.927

Traceless
	x	y	z
x	-7.001	0.695	0.000
y	0.695	3.522	0.000
z	0.000	0.000	3.479

Polar
3z²-r²	6.958
x²-y²	-7.016
xy	0.695
xz	0.000
yz	0.000

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

	x	y	z
x	8.115	0.050	0.000
y	0.050	4.879	0.000
z	0.000	0.000	4.618

<r²> (average value of r²) Å²

<r²>	142.418
(<r²>)^1/2	11.934

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B2PLYP/6-31G(2df,p)

	hartrees
Energy at 0K	-247.071263
Energy at 298.15K	-247.076954
HF Energy	-246.785211
Nuclear repulsion energy	160.041635

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/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3178	3035	15.42
2	A	3134	2993	4.63
3	A	3098	2958	31.03
4	A	3031	2895	35.96
5	A	3028	2891	24.72
6	A	2293	2190	1.36
7	A	1527	1458	8.52
8	A	1509	1441	6.24
9	A	1500	1432	2.49
10	A	1487	1420	1.78
11	A	1401	1338	16.94
12	A	1322	1263	6.94
13	A	1231	1175	36.75
14	A	1196	1142	6.70
15	A	1166	1114	106.83
16	A	1041	995	6.29
17	A	954	911	28.46
18	A	903	862	17.13
19	A	600	573	1.59
20	A	395	377	2.13
21	A	369	353	1.69
22	A	260	248	9.79
23	A	181	172	3.84
24	A	119	114	8.22

Unscaled Zero Point Vibrational Energy (zpe) 17460.6 cm^-1
Scaled (by 0.955) Zero Point Vibrational Energy (zpe) 16674.9 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/6-31G(2df,p)

A	B	C
0.40078	0.11314	0.09543

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

Geometric Data calculated at B2PLYP/6-31G(2df,p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.559	-0.772	0.136
O2	1.080	0.433	-0.436
C3	-0.059	0.930	0.209
C4	-1.241	0.059	0.036
N5	-2.160	-0.640	-0.096
H6	2.456	-1.045	-0.419
H7	0.822	-1.578	0.051
H8	1.815	-0.634	1.194
H9	-0.276	1.905	-0.230
H10	0.107	1.067	1.286

Atom - Atom Distances (Å)

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4180	2.3495	2.9225	3.7286	1.0887	1.0956	1.0973	3.2669	2.6109
O2	1.4180		1.3998	2.3980	3.4300	2.0191	2.0861	2.0826	2.0122	2.0776
C3	2.3495	1.3998		1.4783	2.6402	3.2579	2.6630	2.6319	1.0914	1.0991
C4	2.9225	2.3980	1.4783		1.1620	3.8844	2.6338	3.3404	2.1002	2.0969
N5	3.7286	3.4300	2.6402	1.1620		4.6444	3.1296	4.1789	3.1692	3.1567
H6	1.0887	2.0191	3.2579	3.8844	4.6444		1.7817	1.7831	4.0251	3.5894
H7	1.0956	2.0861	2.6630	2.6338	3.1296	1.7817		1.7843	3.6636	3.0062
H8	1.0973	2.0826	2.6319	3.3404	4.1789	1.7831	1.7843		3.5844	2.4125
H9	3.2669	2.0122	1.0914	2.1002	3.1692	4.0251	3.6636	3.5844		1.7741
H10	2.6109	2.0776	1.0991	2.0969	3.1567	3.5894	3.0062	2.4125	1.7741

picture of Methoxyacetonitrile state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	112.983	O2	C1	H6	106.578
O2	C1	H7	111.541	O2	C1	H8	111.136
O2	C3	C4	112.828	O2	C3	H9	107.099
O2	C3	H10	111.927	C3	C4	N5	179.123
C4	C3	H9	108.691	C4	C3	H10	107.988
H6	C1	H7	109.311	H6	C1	H8	109.312
H7	C1	H8	108.910	H9	C3	H10	108.171

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.251
2	O	-0.258
3	C	-0.175
4	C	0.195
5	N	-0.253
6	H	0.153
7	H	0.144
8	H	0.122
9	H	0.174
10	H	0.148

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

	x	y	z	Total
	2.504	1.233	1.324	3.089
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.901	-5.366	0.516
y	-5.366	-27.854	0.519
z	0.516	0.519	-29.380

Traceless
	x	y	z
x	-7.283	-5.366	0.516
y	-5.366	4.786	0.519
z	0.516	0.519	2.497

Polar
3z²-r²	4.995
x²-y²	-8.046
xy	-5.366
xz	0.516
yz	0.519

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

	x	y	z
x	6.952	0.351	0.169
y	0.351	5.672	0.183
z	0.169	0.183	4.614

<r²> (average value of r²) Å²

<r²>	122.498
(<r²>)^1/2	11.068

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)

using model chemistry: B2PLYP/6-31G(2df,p)

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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All results from a given calculation for CH3OCH2CN (Methoxyacetonitrile)

using model chemistry: B2PLYP/6-31G(2df,p)

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)