All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)

Energy calculated at MP2/LANL2DZ

	hartrees
Energy at 0K	-246.205820
Energy at 298.15K	-246.211135
HF Energy	-245.699477
Nuclear repulsion energy	151.952021

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/LANL2DZ

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'	3191	3073	21.89
2	A'	3016	2905	43.47
3	A'	3009	2898	54.83
4	A'	2066	1990	13.90
5	A'	1542	1486	4.80
6	A'	1533	1476	4.65
7	A'	1489	1434	0.24
8	A'	1420	1368	24.87
9	A'	1190	1146	12.74
10	A'	1064	1024	112.98
11	A'	934	900	2.23
12	A'	873	841	27.35
13	A'	510	491	0.47
14	A'	350	337	2.31
15	A'	166	160	0.88
16	A"	3104	2990	58.26
17	A"	3076	2963	38.34
18	A"	1526	1469	10.33
19	A"	1244	1198	0.81
20	A"	1149	1107	3.00
21	A"	1049	1011	3.83
22	A"	338	325	0.05
23	A"	206	198	6.90
24	A"	72	70	1.39

Unscaled Zero Point Vibrational Energy (zpe) 17058.0 cm^-1
Scaled (by 0.9631) Zero Point Vibrational Energy (zpe) 16428.6 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/LANL2DZ

A	B	C
0.89593	0.07747	0.07335

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

Geometric Data calculated at MP2/LANL2DZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.204	-0.441	0.000
O2	-0.732	-0.639	0.000
C3	0.000	0.647	0.000
C4	1.457	0.331	0.000
N5	2.645	0.094	0.000
H6	-2.622	-1.455	0.000
H7	-2.525	0.106	0.906
H8	-2.525	0.106	-0.906
H9	-0.252	1.238	-0.902
H10	-0.252	1.238	0.902

Atom - Atom Distances (Å)

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4856	2.4579	3.7412	4.8784	1.0972	1.1059	1.1059	2.7284	2.7284
O2	1.4856		1.4797	2.3938	3.4554	2.0593	2.1431	2.1431	2.1372	2.1372
C3	2.4579	1.4797		1.4904	2.7022	3.3610	2.7366	2.7366	1.1076	1.1076
C4	3.7412	2.3938	1.4904		1.2119	4.4531	4.0896	4.0896	2.1341	2.1341
N5	4.8784	3.4554	2.7022	1.2119		5.4905	5.2489	5.2489	3.2425	3.2425
H6	1.0972	2.0593	3.3610	4.4531	5.4905		1.8079	1.8079	3.6996	3.6996
H7	1.1059	2.1431	2.7366	4.0896	5.2489	1.8079		1.8114	3.1173	2.5394
H8	1.1059	2.1431	2.7366	4.0896	5.2489	1.8079	1.8114		2.5394	3.1173
H9	2.7284	2.1372	1.1076	2.1341	3.2425	3.6996	3.1173	2.5394		1.8046
H10	2.7284	2.1372	1.1076	2.1341	3.2425	3.6996	2.5394	3.1173	1.8046

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O2	C3	111.972		O2	C1	H6	104.750
O2	C1	H7	110.721		O2	C1	H8	110.721
O2	C3	C4	107.410		O2	C3	H9	110.570
O2	C3	H10	110.570		C3	C4	N5	179.065
C4	C3	H9	109.583		C4	C3	H10	109.583
H6	C1	H7	110.293		H6	C1	H8	110.293
H7	C1	H8	109.962		H9	C3	H10	109.102

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP2/LANL2DZ

	hartrees
Energy at 0K	-246.208933
Energy at 298.15K	-246.214391
HF Energy	-245.701670
Nuclear repulsion energy	154.699122

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/LANL2DZ

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	3191	3073	22.70
2	A	3160	3043	7.85
3	A	3115	3000	50.85
4	A	3041	2929	41.55
5	A	3014	2903	45.51
6	A	2045	1969	15.02
7	A	1540	1484	11.34
8	A	1527	1471	10.05
9	A	1517	1461	4.13
10	A	1490	1435	0.43
11	A	1395	1343	8.61
12	A	1290	1242	2.35
13	A	1191	1147	7.65
14	A	1154	1111	2.72
15	A	1083	1043	80.48
16	A	1023	985	28.10
17	A	888	856	32.14
18	A	826	796	18.59
19	A	565	544	2.49
20	A	364	350	5.11
21	A	332	320	1.03
22	A	239	231	14.73
23	A	171	165	3.74
24	A	108	104	11.30

Unscaled Zero Point Vibrational Energy (zpe) 17134.7 cm^-1
Scaled (by 0.9631) Zero Point Vibrational Energy (zpe) 16502.4 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 MP2/LANL2DZ

A	B	C
0.36654	0.10683	0.08922

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

Geometric Data calculated at MP2/LANL2DZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.612	-0.818	0.143
O2	1.124	0.462	-0.438
C3	-0.091	0.979	0.217
C4	-1.273	0.066	0.039
N5	-2.216	-0.682	-0.103
H6	2.557	-1.017	-0.379
H7	0.892	-1.634	-0.045
H8	1.787	-0.707	1.229
H9	-0.286	1.945	-0.269
H10	0.084	1.130	1.300

Atom - Atom Distances (Å)

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4879	2.4770	3.0194	3.8388	1.0973	1.1042	1.1061	3.3778	2.7328
O2	1.4879		1.4740	2.4754	3.5464	2.0603	2.1450	2.1417	2.0538	2.1325
C3	2.4770	1.4740		1.5040	2.7168	3.3692	2.8044	2.7190	1.0991	1.1069
C4	3.0194	2.4754	1.5040		1.2129	4.0021	2.7545	3.3728	2.1443	2.1361
N5	3.8388	3.5464	2.7168	1.2129		4.7930	3.2517	4.2189	3.2645	3.2476
H6	1.0973	2.0603	3.3692	4.0021	4.7930		1.8065	1.8097	4.1077	3.6798
H7	1.1042	2.1450	2.8044	2.7545	3.2517	1.8065		1.8115	3.7752	3.1783
H8	1.1061	2.1417	2.7190	3.3728	4.2189	1.8097	1.8115		3.6848	2.5057
H9	3.3778	2.0538	1.0991	2.1443	3.2645	4.1077	3.7752	3.6848		1.8061
H10	2.7328	2.1325	1.1069	2.1361	3.2476	3.6798	3.1783	2.5057	1.8061

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O2	C3	113.504		O2	C1	H6	104.670
O2	C1	H7	110.818		O2	C1	H8	110.443
O2	C3	C4	112.448		O2	C3	H9	104.981
O2	C3	H10	110.632		C3	C4	N5	179.232
C4	C3	H9	109.950		C4	C3	H10	108.854
H6	C1	H7	110.281		H6	C1	H8	110.434
H7	C1	H8	110.084		H9	C3	H10	109.921

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability