All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)

Energy calculated at MP2/CEP-31G*

	hartrees
Energy at 0K	-45.394166
Energy at 298.15K	-45.399648
HF Energy	-44.706550
Nuclear repulsion energy	84.277289

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/CEP-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'	3220	3057	23.97
2	A'	3061	2906	55.57
3	A'	3057	2902	45.49
4	A'	2183	2072	8.06
5	A'	1538	1460	3.88
6	A'	1522	1445	5.31
7	A'	1500	1424	0.46
8	A'	1427	1355	45.81
9	A'	1236	1173	42.94
10	A'	1160	1101	128.59
11	A'	997	946	36.06
12	A'	954	906	8.08
13	A'	522	496	0.54
14	A'	376	357	1.49
15	A'	171	163	1.46
16	A"	3142	2983	47.52
17	A"	3120	2962	41.75
18	A"	1516	1440	8.49
19	A"	1274	1210	1.26
20	A"	1190	1130	2.67
21	A"	1042	989	3.68
22	A"	341	324	0.48
23	A"	234	222	4.65
24	A"	89	85	0.23

Unscaled Zero Point Vibrational Energy (zpe) 17435.4 cm^-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 16553.1 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/CEP-31G*

A	B	C
0.95080	0.07994	0.07592

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

Geometric Data calculated at MP2/CEP-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.164	-0.290	0.000
O2	-0.762	-0.606	0.000
C3	0.000	0.598	0.000
C4	1.451	0.235	0.000
N5	2.622	-0.022	0.000
H6	-2.690	-1.255	0.000
H7	-2.441	0.288	0.904
H8	-2.441	0.288	-0.904
H9	-0.206	1.211	-0.901
H10	-0.206	1.211	0.901

Atom - Atom Distances (Å)

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4375	2.3392	3.6526	4.7939	1.0990	1.1079	1.1079	2.6265	2.6265
O2	1.4375		1.4246	2.3668	3.4340	2.0345	2.1058	2.1058	2.1025	2.1025
C3	2.3392	1.4246		1.4952	2.6948	3.2664	2.6212	2.6212	1.1091	1.1091
C4	3.6526	2.3668	1.4952		1.1999	4.4005	3.9952	3.9952	2.1230	2.1230
N5	4.7939	3.4340	2.6948	1.1999		5.4534	5.1525	5.1525	3.2143	3.2143
H6	1.0990	2.0345	3.2664	4.4005	5.4534		1.8053	1.8053	3.6141	3.6141
H7	1.1079	2.1058	2.6212	3.9952	5.1525	1.8053		1.8083	3.0177	2.4179
H8	1.1079	2.1058	2.6212	3.9952	5.1525	1.8053	1.8083		2.4179	3.0177
H9	2.6265	2.1025	1.1091	2.1230	3.2143	3.6141	3.0177	2.4179		1.8029
H10	2.6265	2.1025	1.1091	2.1230	3.2143	3.6141	2.4179	3.0177	1.8029

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O2	C3	109.631		O2	C1	H6	105.893
O2	C1	H7	110.980		O2	C1	H8	110.980
O2	C3	C4	108.282		O2	C3	H9	111.556
O2	C3	H10	111.556		C3	C4	N5	178.367
C4	C3	H9	108.300		C4	C3	H10	108.300
H6	C1	H7	109.773		H6	C1	H8	109.773
H7	C1	H8	109.388		H9	C3	H10	108.741

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP2/CEP-31G*

	hartrees
Energy at 0K	-45.397114
Energy at 298.15K	-45.402725
HF Energy	-44.708465
Nuclear repulsion energy	85.866250

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/CEP-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	3220	3058	25.24
2	A	3194	3033	7.27
3	A	3153	2994	45.30
4	A	3085	2929	39.83
5	A	3063	2908	48.95
6	A	2164	2054	8.59
7	A	1532	1454	11.56
8	A	1520	1443	6.87
9	A	1512	1435	1.84
10	A	1500	1424	0.79
11	A	1406	1335	23.79
12	A	1324	1257	3.93
13	A	1227	1165	40.71
14	A	1192	1132	6.13
15	A	1165	1106	110.20
16	A	1044	991	9.22
17	A	947	899	37.17
18	A	898	852	20.64
19	A	584	554	1.95
20	A	397	377	3.92
21	A	335	318	1.19
22	A	261	248	8.73
23	A	179	169	4.54
24	A	116	110	9.03

Unscaled Zero Point Vibrational Energy (zpe) 17508.2 cm^-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 16622.3 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/CEP-31G*

A	B	C
0.38327	0.11093	0.09312

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

Geometric Data calculated at MP2/CEP-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.544	-0.808	0.141
O2	1.112	0.434	-0.445
C3	-0.034	0.955	0.215
C4	-1.245	0.078	0.038
N5	-2.198	-0.639	-0.101
H6	2.469	-1.082	-0.387
H7	0.785	-1.601	0.001
H8	1.751	-0.680	1.222
H9	-0.243	1.937	-0.237
H10	0.139	1.077	1.302

Atom - Atom Distances (Å)

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4402	2.3672	2.9284	3.7528	1.0995	1.1059	1.1080	3.2972	2.6219
O2	1.4402		1.4206	2.4325	3.4961	2.0354	2.1087	2.1041	2.0337	2.0999
C3	2.3672	1.4206		1.5065	2.7067	3.2821	2.6924	2.6214	1.1009	1.1075
C4	2.9284	2.4325	1.5065		1.2003	3.9141	2.6349	3.3098	2.1301	2.1244
N5	3.7528	3.4961	2.7067	1.2003		4.6958	3.1353	4.1646	3.2370	3.2213
H6	1.0995	2.0354	3.2821	3.9141	4.6958		1.8038	1.8067	4.0604	3.5969
H7	1.1059	2.1087	2.6924	2.6349	3.1353	1.8038		1.8091	3.6917	3.0464
H8	1.1080	2.1041	2.6214	3.3098	4.1646	1.8067	1.8091		3.5988	2.3854
H9	3.2972	2.0337	1.1009	2.1301	3.2370	4.0604	3.6917	3.5988		1.8040
H10	2.6219	2.0999	1.1075	2.1244	3.2213	3.5969	3.0464	2.3854	1.8040

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O2	C3	111.671		O2	C1	H6	105.752
O2	C1	H7	111.156		O2	C1	H8	110.650
O2	C3	C4	112.371		O2	C3	H9	106.835
O2	C3	H10	111.728		C3	C4	N5	178.901
C4	C3	H9	108.558		C4	C3	H10	107.741
H6	C1	H7	109.755		H6	C1	H8	109.852
H7	C1	H8	109.610		H9	C3	H10	109.550

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability