All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)

Energy calculated at MP2=FULL/6-311G*

	hartrees
Energy at 0K	-246.697880
Energy at 298.15K	-246.703473
HF Energy	-245.842568
Nuclear repulsion energy	157.038939

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 MP2=FULL/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'	3213	3043	15.55
2	A'	3046	2885	52.75
3	A'	3039	2878	20.11
4	A'	2217	2100	9.24
5	A'	1560	1478	6.11
6	A'	1542	1460	9.14
7	A'	1518	1437	0.00
8	A'	1447	1370	32.16
9	A'	1254	1188	44.50
10	A'	1186	1123	122.09
11	A'	1021	967	36.02
12	A'	969	918	6.16
13	A'	548	519	1.06
14	A'	387	367	1.74
15	A'	180	171	2.01
16	A"	3116	2951	45.49
17	A"	3082	2919	31.42
18	A"	1531	1450	10.89
19	A"	1296	1228	3.57
20	A"	1209	1145	3.50
21	A"	1055	999	2.55
22	A"	363	344	1.17
23	A"	237	225	4.66
24	A"	88	83	0.07

Unscaled Zero Point Vibrational Energy (zpe) 17552.3 cm^-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 16623.8 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 MP2=FULL/6-311G*

A	B	C
0.97800	0.08251	0.07835

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

Geometric Data calculated at MP2=FULL/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.127	-0.326	0.000
O2	-0.740	-0.604	0.000
C3	0.000	0.590	0.000
C4	1.428	0.258	0.000
N5	2.575	0.015	0.000
H6	-2.635	-1.287	0.000
H7	-2.420	0.240	0.893
H8	-2.420	0.240	-0.893
H9	-0.219	1.200	-0.888
H10	-0.219	1.200	0.888

Atom - Atom Distances (Å)

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4152	2.3160	3.6031	4.7147	1.0876	1.0967	1.0967	2.5995	2.5995
O2	1.4152		1.4048	2.3331	3.3722	2.0148	2.0815	2.0815	2.0772	2.0772
C3	2.3160	1.4048		1.4663	2.6384	3.2356	2.6030	2.6030	1.0995	1.0995
C4	3.6031	2.3331	1.4663		1.1722	4.3473	3.9503	3.9503	2.0951	2.0951
N5	4.7147	3.3722	2.6384	1.1722		5.3707	5.0791	5.0791	3.1621	3.1621
H6	1.0876	2.0148	3.2356	4.3473	5.3707		1.7823	1.7823	3.5796	3.5796
H7	1.0967	2.0815	2.6030	3.9503	5.0791	1.7823		1.7859	2.9896	2.4010
H8	1.0967	2.0815	2.6030	3.9503	5.0791	1.7823	1.7859		2.4010	2.9896
H9	2.5995	2.0772	1.0995	2.0951	3.1621	3.5796	2.9896	2.4010		1.7766
H10	2.5995	2.0772	1.0995	2.0951	3.1621	3.5796	2.4010	2.9896	1.7766

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O2	C3	110.425		O2	C1	H6	106.490
O2	C1	H7	111.286		O2	C1	H8	111.286
O2	C3	C4	108.682		O2	C3	H9	111.503
O2	C3	H10	111.503		C3	C4	N5	178.843
C4	C3	H9	108.642		C4	C3	H10	108.642
H6	C1	H7	109.357		H6	C1	H8	109.357
H7	C1	H8	109.012		H9	C3	H10	107.793

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP2=FULL/6-311G*

	hartrees
Energy at 0K	-246.700801
Energy at 298.15K	-246.706527
HF Energy	-245.844147
Nuclear repulsion energy	160.043335

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 MP2=FULL/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	3213	3043	16.56
2	A	3174	3006	4.35
3	A	3130	2965	35.61
4	A	3060	2898	31.34
5	A	3052	2891	34.80
6	A	2198	2082	9.56
7	A	1552	1470	12.03
8	A	1537	1455	9.38
9	A	1527	1446	4.10
10	A	1515	1435	2.00
11	A	1417	1342	13.58
12	A	1342	1271	6.48
13	A	1246	1180	40.83
14	A	1212	1148	8.69
15	A	1184	1122	95.53
16	A	1053	998	7.32
17	A	971	920	33.56
18	A	917	868	18.59
19	A	605	573	1.91
20	A	407	386	3.13
21	A	355	336	1.00
22	A	267	253	10.15
23	A	183	174	4.16
24	A	123	117	8.23

Unscaled Zero Point Vibrational Energy (zpe) 17620.8 cm^-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 16688.6 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 MP2=FULL/6-311G*

A	B	C
0.39596	0.11424	0.09601

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

Geometric Data calculated at MP2=FULL/6-311G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.532	-0.787	0.138
O2	1.089	0.431	-0.440
C3	-0.045	0.937	0.210
C4	-1.231	0.070	0.039
N5	-2.158	-0.635	-0.100
H6	2.446	-1.060	-0.385
H7	0.790	-1.583	0.014
H8	1.746	-0.658	1.206
H9	-0.255	1.913	-0.229
H10	0.130	1.070	1.287

Atom - Atom Distances (Å)

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4188	2.3372	2.8942	3.7003	1.0877	1.0950	1.0967	3.2581	2.5941
O2	1.4188		1.4017	2.3957	3.4339	2.0163	2.0854	2.0800	2.0115	2.0756
C3	2.3372	1.4017		1.4781	2.6511	3.2471	2.6614	2.5969	1.0908	1.0989
C4	2.8942	2.3957	1.4781		1.1731	3.8693	2.6110	3.2795	2.1020	2.0996
N5	3.7003	3.4339	2.6511	1.1731		4.6316	3.0985	4.1166	3.1826	3.1724
H6	1.0877	2.0163	3.2471	3.8693	4.6316		1.7812	1.7836	4.0190	3.5621
H7	1.0950	2.0854	2.6614	2.6110	3.0985	1.7812		1.7864	3.6564	3.0151
H8	1.0967	2.0800	2.5969	3.2795	4.1166	1.7836	1.7864		3.5598	2.3669
H9	3.2581	2.0115	1.0908	2.1020	3.1826	4.0190	3.6564	3.5598		1.7767
H10	2.5941	2.0756	1.0989	2.0996	3.1724	3.5621	3.0151	2.3669	1.7767

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O2	C3	111.921		O2	C1	H6	106.358
O2	C1	H7	111.461		O2	C1	H8	110.911
O2	C3	C4	112.561		O2	C3	H9	106.955
O2	C3	H10	111.635		C3	C4	N5	178.886
C4	C3	H9	108.890		C4	C3	H10	108.224
H6	C1	H7	109.387		H6	C1	H8	109.478
H7	C1	H8	109.190		H9	C3	H10	108.471

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability