All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)

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

	hartrees
Energy at 0K	-247.080669
Energy at 298.15K
HF Energy	-246.783405
Nuclear repulsion energy	157.349465

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/6-31G(2df,p)

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'	3178	3178	15.03
2	A'	3023	3023	46.24
3	A'	3008	3008	20.90
4	A'	2316	2316	1.05
5	A'	1535	1535	4.79
6	A'	1516	1516	5.63
7	A'	1496	1496	0.53
8	A'	1426	1426	41.49
9	A'	1240	1240	46.57
10	A'	1175	1175	129.78
11	A'	1007	1007	28.29
12	A'	957	957	6.69
13	A'	551	551	1.92
14	A'	384	384	2.31
15	A'	185	185	2.53
16	A"	3080	3080	42.47
17	A"	3039	3039	26.85
18	A"	1510	1510	7.17
19	A"	1273	1273	3.61
20	A"	1197	1197	3.11
21	A"	1048	1048	1.41
22	A"	391	391	2.18
23	A"	234	234	3.79
24	A"	90	90	0.02

Unscaled Zero Point Vibrational Energy (zpe) 17429.0 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 17429.0 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 B2PLYP=FULLultrafine/6-31G(2df,p)

A	B	C
0.99032	0.08257	0.07847

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

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

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.124	-0.355	0.000
O2	-0.735	-0.605	0.000
C3	0.000	0.588	0.000
C4	1.429	0.268	0.000
N5	2.568	0.049	0.000
H6	-2.619	-1.324	0.000
H7	-2.432	0.207	0.891
H8	-2.432	0.207	-0.891
H9	-0.221	1.202	-0.885
H10	-0.221	1.202	0.885

Atom - Atom Distances (Å)

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4120	2.3240	3.6072	4.7096	1.0882	1.0972	1.0972	2.6129	2.6129
O2	1.4120		1.4011	2.3329	3.3668	2.0170	2.0821	2.0821	2.0765	2.0765
C3	2.3240	1.4011		1.4642	2.6239	3.2427	2.6181	2.6181	1.0996	1.0996
C4	3.6072	2.3329	1.4642		1.1600	4.3497	3.9629	3.9629	2.0924	2.0924
N5	4.7096	3.3668	2.6239	1.1600		5.3659	5.0814	5.0814	3.1451	3.1451
H6	1.0882	2.0170	3.2427	4.3497	5.3659		1.7809	1.7809	3.5933	3.5933
H7	1.0972	2.0821	2.6181	3.9629	5.0814	1.7809		1.7815	3.0052	2.4245
H8	1.0972	2.0821	2.6181	3.9629	5.0814	1.7809	1.7815		2.4245	3.0052
H9	2.6129	2.0765	1.0996	2.0924	3.1451	3.5933	3.0052	2.4245		1.7700
H10	2.6129	2.0765	1.0996	2.0924	3.1451	3.5933	2.4245	3.0052	1.7700

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O2	C3	111.407		O2	C1	H6	106.840
O2	C1	H7	111.533		O2	C1	H8	111.533
O2	C3	C4	108.995		O2	C3	H9	111.709
O2	C3	H10	111.709		C3	C4	N5	178.229
C4	C3	H9	108.568		C4	C3	H10	108.568
H6	C1	H7	109.163		H6	C1	H8	109.163
H7	C1	H8	108.554		H9	C3	H10	107.192

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

	hartrees
Energy at 0K	-247.083235
Energy at 298.15K
HF Energy	-246.785351
Nuclear repulsion energy	160.158096

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/6-31G(2df,p)

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	3179	3179	15.40
2	A	3135	3135	4.60
3	A	3100	3100	31.13
4	A	3033	3033	36.03
5	A	3030	3030	24.49
6	A	2298	2298	1.31
7	A	1530	1530	8.52
8	A	1512	1512	6.47
9	A	1501	1501	2.41
10	A	1489	1489	1.88
11	A	1403	1403	17.08
12	A	1327	1327	7.05
13	A	1233	1233	36.66
14	A	1198	1198	6.49
15	A	1169	1169	106.92
16	A	1044	1044	6.22
17	A	957	957	28.49
18	A	906	906	16.72
19	A	603	603	1.56
20	A	398	398	1.75
21	A	378	378	2.13
22	A	263	263	10.00
23	A	183	183	3.74
24	A	119	119	8.22

Unscaled Zero Point Vibrational Energy (zpe) 17494.0 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 17494.0 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 B2PLYP=FULLultrafine/6-31G(2df,p)

A	B	C
0.40275	0.11308	0.09549

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

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

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.561	-0.770	0.136
O2	1.079	0.433	-0.437
C3	-0.060	0.926	0.209
C4	-1.240	0.057	0.035
N5	-2.161	-0.637	-0.096
H6	2.456	-1.042	-0.420
H7	0.825	-1.577	0.054
H8	1.818	-0.630	1.193
H9	-0.279	1.902	-0.226
H10	0.106	1.062	1.287

Atom - Atom Distances (Å)

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4168	2.3469	2.9217	3.7314	1.0882	1.0950	1.0967	3.2642	2.6070
O2	1.4168		1.3987	2.3961	3.4293	2.0184	2.0847	2.0813	2.0112	2.0765
C3	2.3469	1.3987		1.4763	2.6372	3.2556	2.6596	2.6298	1.0910	1.0985
C4	2.9217	2.3961	1.4763		1.1609	3.8827	2.6332	3.3410	2.0975	2.0943
N5	3.7314	3.4293	2.6372	1.1609		4.6463	3.1343	4.1828	3.1640	3.1524
H6	1.0882	2.0184	3.2556	3.8827	4.6463		1.7805	1.7820	4.0232	3.5863
H7	1.0950	2.0847	2.6596	2.6332	3.1343	1.7805		1.7830	3.6609	3.0001
H8	1.0967	2.0813	2.6298	3.3410	4.1828	1.7820	1.7830		3.5810	2.4092
H9	3.2642	2.0112	1.0910	2.0975	3.1640	4.0232	3.6609	3.5810		1.7730
H10	2.6070	2.0765	1.0985	2.0943	3.1524	3.5863	3.0001	2.4092	1.7730

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O2	C3	112.931		O2	C1	H6	106.632
O2	C1	H7	111.547		O2	C1	H8	111.160
O2	C3	C4	112.880		O2	C3	H9	107.122
O2	C3	H10	111.957		C3	C4	N5	179.352
C4	C3	H9	108.641		C4	C3	H10	107.958
H6	C1	H7	109.282		H6	C1	H8	109.286
H7	C1	H8	108.881		H9	C3	H10	108.142

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability