All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)

Energy calculated at QCISD/3-21G

	hartrees
Energy at 0K	-244.954099
Energy at 298.15K	-244.959720
HF Energy	-244.417932
Nuclear repulsion energy	154.018502

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 QCISD/3-21G

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'	3125	3029	17.79
2	A'	2995	2902	30.50
3	A'	2990	2898	19.76
4	A'	2301	2230	4.62
5	A'	1595	1546	1.62
6	A'	1583	1534	7.95
7	A'	1516	1470	2.11
8	A'	1433	1389	29.97
9	A'	1202	1165	12.30
10	A'	1094	1060	88.33
11	A'	937	908	5.67
12	A'	911	883	22.68
13	A'	558	541	0.72
14	A'	378	366	1.88
15	A'	182	177	0.83
16	A"	3036	2942	49.39
17	A"	3018	2925	31.28
18	A"	1564	1516	7.36
19	A"	1283	1243	0.55
20	A"	1177	1141	2.81
21	A"	1073	1040	2.41
22	A"	430	417	0.20
23	A"	232	225	5.44
24	A"	92	89	0.91

Unscaled Zero Point Vibrational Energy (zpe) 17352.1 cm^-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 16817.7 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 QCISD/3-21G

A	B	C
0.89892	0.08026	0.07582

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

Geometric Data calculated at QCISD/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.169	-0.419	0.000
O2	-0.712	-0.643	0.000
C3	0.000	0.639	0.000
C4	1.445	0.326	0.000
N5	2.591	0.077	0.000
H6	-2.615	-1.418	0.000
H7	-2.493	0.134	0.897
H8	-2.493	0.134	-0.897
H9	-0.246	1.239	-0.893
H10	-0.246	1.239	0.893

Atom - Atom Distances (Å)

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4734	2.4133	3.6898	4.7851	1.0945	1.1025	1.1025	2.6918	2.6918
O2	1.4734		1.4667	2.3648	3.3805	2.0548	2.1393	2.1393	2.1346	2.1346
C3	2.4133	1.4667		1.4787	2.6510	3.3277	2.6971	2.6971	1.1036	1.1036
C4	3.6898	2.3648	1.4787		1.1723	4.4189	4.0432	4.0432	2.1191	2.1191
N5	4.7851	3.3805	2.6510	1.1723		5.4162	5.1622	5.1622	3.1927	3.1927
H6	1.0945	2.0548	3.3277	4.4189	5.4162		1.7969	1.7969	3.6708	3.6708
H7	1.1025	2.1393	2.6971	4.0432	5.1622	1.7969		1.7948	3.0787	2.5043
H8	1.1025	2.1393	2.6971	4.0432	5.1622	1.7969	1.7948		2.5043	3.0787
H9	2.6918	2.1346	1.1036	2.1191	3.1927	3.6708	3.0787	2.5043		1.7866
H10	2.6918	2.1346	1.1036	2.1191	3.1927	3.6708	2.5043	3.0787	1.7866

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O2	C3	110.336		O2	C1	H6	105.342
O2	C1	H7	111.494		O2	C1	H8	111.494
O2	C3	C4	106.814		O2	C3	H9	111.522
O2	C3	H10	111.522		C3	C4	N5	179.984
C4	C3	H9	109.437		C4	C3	H10	109.437
H6	C1	H7	109.743		H6	C1	H8	109.743
H7	C1	H8	108.967		H9	C3	H10	108.083

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at QCISD/3-21G

	hartrees
Energy at 0K	-244.957397
Energy at 298.15K	-244.963122
HF Energy	-244.421297
Nuclear repulsion energy	156.862336

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 QCISD/3-21G

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	3128	3031	18.73
2	A	3100	3004	5.91
3	A	3054	2960	38.29
4	A	3007	2914	27.56
5	A	3000	2908	25.05
6	A	2284	2214	6.12
7	A	1589	1540	7.92
8	A	1565	1517	8.49
9	A	1555	1507	3.00
10	A	1517	1470	1.36
11	A	1409	1365	9.60
12	A	1326	1285	2.43
13	A	1207	1170	4.72
14	A	1179	1142	2.45
15	A	1105	1071	76.12
16	A	1044	1012	10.86
17	A	888	860	29.77
18	A	869	842	14.29
19	A	598	580	1.76
20	A	419	406	0.62
21	A	387	375	3.78
22	A	262	254	10.85
23	A	189	183	4.13
24	A	123	120	9.86

Unscaled Zero Point Vibrational Energy (zpe) 17400.6 cm^-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 16864.7 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 QCISD/3-21G

A	B	C
0.37339	0.11062	0.09262

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

Geometric Data calculated at QCISD/3-21G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.580	-0.801	0.147
O2	1.105	0.460	-0.457
C3	-0.087	0.960	0.226
C4	-1.262	0.061	0.044
N5	-2.165	-0.671	-0.111
H6	2.484	-1.068	-0.409
H7	0.831	-1.601	0.047
H8	1.823	-0.665	1.213
H9	-0.299	1.939	-0.223
H10	0.090	1.090	1.307

Atom - Atom Distances (Å)

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4771	2.4267	2.9714	3.7555	1.0945	1.1005	1.1024	3.3426	2.6730
O2	1.4771		1.4621	2.4519	3.4771	2.0591	2.1400	2.1381	2.0521	2.1307
C3	2.4267	1.4621		1.4901	2.6629	3.3360	2.7269	2.6953	1.0967	1.1034
C4	2.9714	2.4519	1.4901		1.1731	3.9386	2.6726	3.3778	2.1265	2.1169
N5	3.7555	3.4771	2.6629	1.1731		4.6750	3.1403	4.2018	3.2101	3.1935
H6	1.0945	2.0591	3.3360	3.9386	4.6750		1.7962	1.7979	4.1011	3.6520
H7	1.1005	2.1400	2.7269	2.6726	3.1403	1.7962		1.7949	3.7254	3.0629
H8	1.1024	2.1381	2.6953	3.3778	4.2018	1.7979	1.7949		3.6525	2.4683
H9	3.3426	2.0521	1.0967	2.1265	3.2101	4.1011	3.7254	3.6525		1.7917
H10	2.6730	2.1307	1.1034	2.1169	3.1935	3.6520	3.0629	2.4683	1.7917

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O2	C3	111.297		O2	C1	H6	105.426
O2	C1	H7	111.407		O2	C1	H8	111.132
O2	C3	C4	112.302		O2	C3	H9	105.746
O2	C3	H10	111.537		C3	C4	N5	178.268
C4	C3	H9	109.641		C4	C3	H10	108.498
H6	C1	H7	109.836		H6	C1	H8	109.845
H7	C1	H8	109.139		H9	C3	H10	109.049

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability