All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)

Energy calculated at CID/6-31G*

	hartrees
Energy at 0K	-246.414177
Energy at 298.15K	-246.419857
HF Energy	-245.791927
Nuclear repulsion energy	157.781460

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 CID/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'	3287	3037	19.12
2	A'	3138	2899	42.99
3	A'	3130	2892	19.75
4	A'	2512	2320	0.31
5	A'	1615	1491	2.10
6	A'	1597	1475	7.74
7	A'	1573	1453	0.20
8	A'	1504	1389	52.71
9	A'	1314	1214	89.63
10	A'	1245	1150	102.07
11	A'	1070	988	36.47
12	A'	1004	927	11.16
13	A'	572	528	1.84
14	A'	397	367	2.93
15	A'	189	174	2.71
16	A"	3198	2954	48.28
17	A"	3173	2931	28.58
18	A"	1589	1467	7.68
19	A"	1337	1235	3.65
20	A"	1248	1153	4.41
21	A"	1100	1016	2.49
22	A"	390	360	2.90
23	A"	232	215	5.51
24	A"	90	83	0.13

Unscaled Zero Point Vibrational Energy (zpe) 18251.5 cm^-1
Scaled (by 0.9237) Zero Point Vibrational Energy (zpe) 16858.9 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 CID/6-31G*

A	B	C
0.99229	0.08293	0.07880

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

Geometric Data calculated at CID/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.123	-0.355	0.000
O2	-0.734	-0.592	0.000
C3	0.000	0.595	0.000
C4	1.432	0.261	0.000
N5	2.559	0.036	0.000
H6	-2.603	-1.327	0.000
H7	-2.430	0.200	0.889
H8	-2.430	0.200	-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		1.4088	2.3261	3.6078	4.6986	1.0842	1.0923	1.0923	2.6180	2.6180
O2	1.4088		1.3960	2.3279	3.3530	2.0085	2.0723	2.0723	2.0673	2.0673
C3	2.3261	1.3960		1.4703	2.6195	3.2363	2.6181	2.6181	1.0936	1.0936
C4	3.6078	2.3279	1.4703		1.1496	4.3364	3.9637	3.9637	2.0920	2.0920
N5	4.6986	3.3530	2.6195	1.1496		5.3397	5.0709	5.0709	3.1355	3.1355
H6	1.0842	2.0085	3.2363	4.3364	5.3397		1.7754	1.7754	3.5906	3.5906
H7	1.0923	2.0723	2.6181	3.9637	5.0709	1.7754		1.7786	3.0105	2.4331
H8	1.0923	2.0723	2.6181	3.9637	5.0709	1.7754	1.7786		2.4331	3.0105
H9	2.6180	2.0673	1.0936	2.0920	3.1355	3.5906	3.0105	2.4331		1.7672
H10	2.6180	2.0673	1.0936	2.0920	3.1355	3.5906	2.4331	3.0105	1.7672

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O2	C3	112.059		O2	C1	H6	106.622
O2	C1	H7	111.270		O2	C1	H8	111.270
O2	C3	C4	108.590		O2	C3	H9	111.703
O2	C3	H10	111.703		C3	C4	N5	178.107
C4	C3	H9	108.474		C4	C3	H10	108.474
H6	C1	H7	109.311		H6	C1	H8	109.311
H7	C1	H8	109.004		H9	C3	H10	107.800

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at CID/6-31G*

	hartrees
Energy at 0K	-246.416582
Energy at 298.15K	-246.422382
HF Energy	-245.793890
Nuclear repulsion energy	160.575941

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 CID/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	3288	3037	20.06
2	A	3253	3004	6.08
3	A	3215	2970	37.13
4	A	3155	2914	26.78
5	A	3143	2903	31.47
6	A	2497	2306	0.23
7	A	1605	1482	9.65
8	A	1591	1470	6.99
9	A	1586	1465	2.01
10	A	1571	1451	0.32
11	A	1476	1364	22.47
12	A	1388	1282	10.48
13	A	1306	1206	95.86
14	A	1254	1158	25.97
15	A	1241	1146	49.53
16	A	1100	1016	8.07
17	A	1015	937	34.65
18	A	950	878	26.77
19	A	628	580	2.03
20	A	414	382	3.01
21	A	381	352	1.96
22	A	270	250	13.89
23	A	184	170	4.09
24	A	121	112	9.73

Unscaled Zero Point Vibrational Energy (zpe) 18315.1 cm^-1
Scaled (by 0.9237) Zero Point Vibrational Energy (zpe) 16917.6 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 CID/6-31G*

A	B	C
0.40659	0.11312	0.09570

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

Geometric Data calculated at CID/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.570	-0.762	0.136
O2	1.068	0.428	-0.437
C3	-0.061	0.926	0.208
C4	-1.244	0.050	0.035
N5	-2.158	-0.637	-0.093
H6	2.468	-1.015	-0.416
H7	0.851	-1.578	0.051
H8	1.821	-0.612	1.188
H9	-0.281	1.895	-0.229
H10	0.108	1.060	1.280

Atom - Atom Distances (Å)

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4128	2.3479	2.9300	3.7364	1.0843	1.0904	1.0921	3.2589	2.6006
O2	1.4128		1.3929	2.3898	3.4144	2.0101	2.0757	2.0715	2.0046	2.0663
C3	2.3479	1.3929		1.4814	2.6316	3.2482	2.6691	2.6209	1.0862	1.0929
C4	2.9300	2.3898	1.4814		1.1503	3.8875	2.6532	3.3412	2.0977	2.0965
N5	3.7364	3.4144	2.6316	1.1503		4.6521	3.1560	4.1802	3.1542	3.1453
H6	1.0843	2.0101	3.2482	3.8875	4.6521		1.7744	1.7760	4.0077	3.5706
H7	1.0904	2.0757	2.6691	2.6532	3.1560	1.7744		1.7796	3.6639	3.0032
H8	1.0921	2.0715	2.6209	3.3412	4.1802	1.7760	1.7796		3.5661	2.3958
H9	3.2589	2.0046	1.0862	2.0977	3.1542	4.0077	3.6639	3.5661		1.7677
H10	2.6006	2.0663	1.0929	2.0965	3.1453	3.5706	3.0032	2.3958	1.7677

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O2	C3	113.616		O2	C1	H6	106.475
O2	C1	H7	111.385		O2	C1	H8	110.932
O2	C3	C4	112.454		O2	C3	H9	107.272
O2	C3	H10	111.884		C3	C4	N5	179.466
C4	C3	H9	108.586		C4	C3	H10	108.102
H6	C1	H7	109.355		H6	C1	H8	109.381
H7	C1	H8	109.255		H9	C3	H10	108.426

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability