All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)

Energy calculated at CISD/6-31G*

	hartrees
Energy at 0K	-246.417635
Energy at 298.15K	-246.423313
HF Energy	-245.791827
Nuclear repulsion energy	157.729478

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 CISD/6-31G*

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'	3284	3040	19.66
2	A'	3135	2902	43.41
3	A'	3127	2895	20.69
4	A'	2504	2318	0.32
5	A'	1614	1494	1.96
6	A'	1597	1478	7.71
7	A'	1572	1455	0.25
8	A'	1503	1391	53.11
9	A'	1312	1214	87.21
10	A'	1243	1151	105.22
11	A'	1067	988	36.59
12	A'	1002	928	11.09
13	A'	571	529	1.82
14	A'	397	367	2.90
15	A'	188	174	2.70
16	A"	3193	2956	49.22
17	A"	3169	2934	29.62
18	A"	1588	1470	7.53
19	A"	1336	1237	3.65
20	A"	1247	1155	4.45
21	A"	1099	1017	2.52
22	A"	390	361	2.88
23	A"	233	216	5.48
24	A"	90	83	0.13

Unscaled Zero Point Vibrational Energy (zpe) 18229.3 cm^-1
Scaled (by 0.9258) Zero Point Vibrational Energy (zpe) 16876.7 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 CISD/6-31G*

A	B	C
0.99143	0.08288	0.07875

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

Geometric Data calculated at CISD/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.124	-0.354	0.000
O2	-0.735	-0.592	0.000
C3	0.000	0.595	0.000
C4	1.432	0.260	0.000
N5	2.560	0.035	0.000
H6	-2.605	-1.326	0.000
H7	-2.431	0.201	0.889
H8	-2.431	0.201	-0.889
H9	-0.214	1.203	-0.884
H10	-0.214	1.203	0.884

Atom - Atom Distances (Å)

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4093	2.3265	3.6085	4.7001	1.0844	1.0925	1.0925	2.6184	2.6184
O2	1.4093		1.3964	2.3282	3.3540	2.0090	2.0729	2.0729	2.0679	2.0679
C3	2.3265	1.3964		1.4707	2.6208	3.2369	2.6183	2.6183	1.0937	1.0937
C4	3.6085	2.3282	1.4707		1.1505	4.3373	3.9643	3.9643	2.0925	2.0925
N5	4.7001	3.3540	2.6208	1.1505		5.3414	5.0724	5.0724	3.1369	3.1369
H6	1.0844	2.0090	3.2369	4.3373	5.3414		1.7758	1.7758	3.5912	3.5912
H7	1.0925	2.0729	2.6183	3.9643	5.0724	1.7758		1.7788	3.0108	2.4333
H8	1.0925	2.0729	2.6183	3.9643	5.0724	1.7758	1.7788		2.4333	3.0108
H9	2.6184	2.0679	1.0937	2.0925	3.1369	3.5912	3.0108	2.4333		1.7675
H10	2.6184	2.0679	1.0937	2.0925	3.1369	3.5912	2.4333	3.0108	1.7675

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O2	C3	112.028		O2	C1	H6	106.617
O2	C1	H7	111.270		O2	C1	H8	111.270
O2	C3	C4	108.567		O2	C3	H9	111.711
O2	C3	H10	111.711		C3	C4	N5	178.105
C4	C3	H9	108.475		C4	C3	H10	108.475
H6	C1	H7	109.318		H6	C1	H8	109.318
H7	C1	H8	108.995		H9	C3	H10	107.805

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at CISD/6-31G*

	hartrees
Energy at 0K	-246.420076
Energy at 298.15K	-246.425873
HF Energy	-245.793791
Nuclear repulsion energy	160.526603

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 CISD/6-31G*

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	3284	3041	20.62
2	A	3250	3009	6.37
3	A	3211	2973	37.83
4	A	3152	2918	27.73
5	A	3140	2907	31.94
6	A	2488	2304	0.24
7	A	1604	1485	9.53
8	A	1591	1473	6.88
9	A	1585	1468	1.97
10	A	1570	1453	0.28
11	A	1475	1366	22.65
12	A	1387	1284	10.19
13	A	1304	1207	93.00
14	A	1253	1160	24.50
15	A	1239	1147	54.66
16	A	1099	1018	8.00
17	A	1012	937	34.77
18	A	948	878	27.03
19	A	627	580	2.01
20	A	414	383	2.97
21	A	381	352	1.95
22	A	270	250	13.77
23	A	184	170	4.09
24	A	121	112	9.70

Unscaled Zero Point Vibrational Energy (zpe) 18293.8 cm^-1
Scaled (by 0.9258) Zero Point Vibrational Energy (zpe) 16936.4 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 CISD/6-31G*

A	B	C
0.40608	0.11309	0.09566

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

Geometric Data calculated at CISD/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.569	-0.763	0.136
O2	1.069	0.428	-0.438
C3	-0.061	0.926	0.208
C4	-1.244	0.051	0.035
N5	-2.158	-0.637	-0.093
H6	2.468	-1.016	-0.416
H7	0.851	-1.578	0.051
H8	1.820	-0.613	1.189
H9	-0.280	1.896	-0.228
H10	0.109	1.060	1.280

Atom - Atom Distances (Å)

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4133	2.3482	2.9304	3.7365	1.0844	1.0906	1.0923	3.2595	2.6005
O2	1.4133		1.3932	2.3903	3.4152	2.0105	2.0762	2.0721	2.0050	2.0668
C3	2.3482	1.3932		1.4819	2.6331	3.2486	2.6698	2.6207	1.0863	1.0931
C4	2.9304	2.3903	1.4819		1.1512	3.8882	2.6537	3.3410	2.0982	2.0969
N5	3.7365	3.4152	2.6331	1.1512		4.6525	3.1557	4.1799	3.1561	3.1467
H6	1.0844	2.0105	3.2486	3.8882	4.6525		1.7747	1.7764	4.0085	3.5705
H7	1.0906	2.0762	2.6698	2.6537	3.1557	1.7747		1.7798	3.6646	3.0035
H8	1.0923	2.0721	2.6207	3.3410	4.1799	1.7764	1.7798		3.5661	2.3950
H9	3.2595	2.0050	1.0863	2.0982	3.1561	4.0085	3.6646	3.5661		1.7681
H10	2.6005	2.0668	1.0931	2.0969	3.1467	3.5705	3.0035	2.3950	1.7681

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O2	C3	113.585		O2	C1	H6	106.466
O2	C1	H7	111.386		O2	C1	H8	110.933
O2	C3	C4	112.441		O2	C3	H9	107.275
O2	C3	H10	111.893		C3	C4	N5	179.417
C4	C3	H9	108.586		C4	C3	H10	108.086
H6	C1	H7	109.364		H6	C1	H8	109.388
H7	C1	H8	109.247		H9	C3	H10	108.445

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability