All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)

Energy calculated at B2PLYP=FULLultrafine/aug-cc-pVDZ

	hartrees
Energy at 0K	-247.060836
Energy at 298.15K
HF Energy	-246.795226
Nuclear repulsion energy	156.289735

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 B2PLYP=FULLultrafine/aug-cc-pVDZ

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'	3177	3057	14.06
2	A'	3015	2901	57.10
3	A'	3008	2894	23.27
4	A'	2284	2198	0.98
5	A'	1494	1438	7.24
6	A'	1481	1425	4.32
7	A'	1460	1405	0.03
8	A'	1393	1341	36.03
9	A'	1216	1170	38.46
10	A'	1145	1102	145.27
11	A'	986	949	28.40
12	A'	951	915	8.49
13	A'	535	514	1.56
14	A'	376	362	1.88
15	A'	176	170	2.57
16	A"	3078	2962	40.06
17	A"	3047	2932	23.24
18	A"	1478	1422	8.40
19	A"	1250	1203	2.94
20	A"	1170	1126	3.28
21	A"	1023	985	1.55
22	A"	356	342	1.65
23	A"	221	213	3.85
24	A"	86	83	0.02

Unscaled Zero Point Vibrational Energy (zpe) 17202.1 cm^-1
Scaled (by 0.9623) Zero Point Vibrational Energy (zpe) 16553.6 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 B2PLYP=FULLultrafine/aug-cc-pVDZ

A	B	C
0.98028	0.08140	0.07739

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

Geometric Data calculated at B2PLYP=FULLultrafine/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.141	-0.360	0.000
O2	-0.739	-0.614	0.000
C3	0.000	0.590	0.000
C4	1.437	0.273	0.000
N5	2.586	0.060	0.000
H6	-2.635	-1.336	0.000
H7	-2.441	0.204	0.898
H8	-2.441	0.204	-0.898
H9	-0.226	1.199	-0.893
H10	-0.226	1.199	0.893

Atom - Atom Distances (Å)

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4245	2.3420	3.6332	4.7452	1.0938	1.1026	1.1026	2.6261	2.6261
O2	1.4245		1.4129	2.3499	3.3926	2.0291	2.0911	2.0911	2.0857	2.0857
C3	2.3420	1.4129		1.4714	2.6397	3.2640	2.6292	2.6292	1.1046	1.1046
C4	3.6332	2.3499	1.4714		1.1687	4.3787	3.9809	3.9809	2.1024	2.1024
N5	4.7452	3.3926	2.6397	1.1687		5.4048	5.1083	5.1083	3.1625	3.1625
H6	1.0938	2.0291	3.2640	4.3787	5.4048		1.7935	1.7935	3.6098	3.6098
H7	1.1026	2.0911	2.6292	3.9809	5.1083	1.7935		1.7968	3.0175	2.4281
H8	1.1026	2.0911	2.6292	3.9809	5.1083	1.7935	1.7968		2.4281	3.0175
H9	2.6261	2.0857	1.1046	2.1024	3.1625	3.6098	3.0175	2.4281		1.7863
H10	2.6261	2.0857	1.1046	2.1024	3.1625	3.6098	2.4281	3.0175	1.7863

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O2	C3	111.261		O2	C1	H6	106.626
O2	C1	H7	111.041		O2	C1	H8	111.041
O2	C3	C4	109.106		O2	C3	H9	111.302
O2	C3	H10	111.302		C3	C4	N5	178.083
C4	C3	H9	108.565		C4	C3	H10	108.565
H6	C1	H7	109.480		H6	C1	H8	109.480
H7	C1	H8	109.128		H9	C3	H10	107.922

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at B2PLYP=FULLultrafine/aug-cc-pVDZ

	hartrees
Energy at 0K	-247.062960
Energy at 298.15K
HF Energy	-246.796928
Nuclear repulsion energy	159.159887

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 B2PLYP=FULLultrafine/aug-cc-pVDZ

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	3179	3059	14.83
2	A	3141	3023	3.41
3	A	3097	2980	30.02
4	A	3030	2916	29.43
5	A	3024	2910	38.60
6	A	2266	2180	1.15
7	A	1491	1435	9.84
8	A	1479	1423	8.52
9	A	1467	1412	2.63
10	A	1457	1402	1.63
11	A	1372	1320	15.31
12	A	1301	1252	6.41
13	A	1209	1164	33.50
14	A	1171	1127	6.03
15	A	1141	1098	111.89
16	A	1023	984	7.64
17	A	935	900	34.31
18	A	897	864	15.03
19	A	590	568	1.60
20	A	388	373	3.00
21	A	348	335	0.95
22	A	249	240	10.58
23	A	173	166	3.60
24	A	112	108	8.56

Unscaled Zero Point Vibrational Energy (zpe) 17269.6 cm^-1
Scaled (by 0.9623) Zero Point Vibrational Energy (zpe) 16618.5 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 B2PLYP=FULLultrafine/aug-cc-pVDZ

A	B	C
0.39517	0.11218	0.09443

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

Geometric Data calculated at B2PLYP=FULLultrafine/aug-cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.564	-0.782	0.136
O2	1.090	0.439	-0.435
C3	-0.061	0.937	0.209
C4	-1.244	0.059	0.034
N5	-2.170	-0.643	-0.097
H6	2.479	-1.039	-0.405
H7	0.826	-1.590	0.018
H8	1.793	-0.649	1.206
H9	-0.279	1.914	-0.237
H10	0.106	1.073	1.292

Atom - Atom Distances (Å)

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4288	2.3669	2.9333	3.7436	1.0937	1.1006	1.1022	3.2875	2.6267
O2	1.4288		1.4096	2.4107	3.4512	2.0284	2.0955	2.0903	2.0224	2.0854
C3	2.3669	1.4096		1.4838	2.6533	3.2762	2.6856	2.6356	1.0962	1.1037
C4	2.9333	2.4107	1.4838		1.1696	3.9065	2.6473	3.3313	2.1089	2.1051
N5	3.7436	3.4512	2.6533	1.1696		4.6757	3.1442	4.1712	3.1841	3.1707
H6	1.0937	2.0284	3.2762	3.9065	4.6757		1.7927	1.7941	4.0444	3.6009
H7	1.1006	2.0955	2.6856	2.6473	3.1442	1.7927		1.7979	3.6837	3.0384
H8	1.1022	2.0903	2.6356	3.3313	4.1712	1.7941	1.7979		3.5981	2.4114
H9	3.2875	2.0224	1.0962	2.1089	3.1841	4.0444	3.6837	3.5981		1.7873
H10	2.6267	2.0854	1.1037	2.1051	3.1707	3.6009	3.0384	2.4114	1.7873

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O2	C3	112.995		O2	C1	H6	106.296
O2	C1	H7	111.220		O2	C1	H8	110.700
O2	C3	C4	112.826		O2	C3	H9	106.958
O2	C3	H10	111.564		C3	C4	N5	179.290
C4	C3	H9	108.721		C4	C3	H10	107.994
H6	C1	H7	109.568		H6	C1	H8	109.581
H7	C1	H8	109.421		H9	C3	H10	108.676

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability