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State	Conformation	minimum conformation	conformer description	state description
1	1	no	CS	¹A^'
1	2	yes	C1	¹A

	hartrees
Energy at 0K	-246.588313
Energy at 298.15K	-246.593909
HF Energy	-245.809229
Nuclear repulsion energy	156.789120

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3210	3018	17.72
2	A'	3055	2872	37.00
3	A'	3046	2865	30.50
4	A'	2441	2296	0.68
5	A'	1529	1437	3.12
6	A'	1508	1418	7.30
7	A'	1491	1402	0.18
8	A'	1434	1349	56.54
9	A'	1259	1184	96.01
10	A'	1205	1133	78.37
11	A'	1044	982	30.76
12	A'	974	915	8.70
13	A'	552	519	0.92
14	A'	388	364	1.76
15	A'	181	170	2.12
16	A"	3114	2928	43.57
17	A"	3094	2909	37.24
18	A"	1496	1407	7.25
19	A"	1279	1203	3.89
20	A"	1195	1124	4.92
21	A"	1046	984	2.91
22	A"	369	347	1.43
23	A"	227	213	4.17
24	A"	86	81	0.03

Atom	x (Å)	y (Å)	z (Å)
C1	-2.131	-0.322	0.000
O2	-0.746	-0.599	0.000
C3	0.000	0.588	0.000
C4	1.440	0.248	0.000
N5	2.578	0.011	0.000
H6	-2.653	-1.288	0.000
H7	-2.431	0.251	0.899
H8	-2.431	0.251	-0.899
H9	-0.209	1.208	-0.894
H10	-0.209	1.208	0.894

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4125	2.3175	3.6166	4.7206	1.0980	1.1072	1.1072	2.6144	2.6144
O2	1.4125		1.4022	2.3445	3.3792	2.0278	2.0904	2.0904	2.0862	2.0862
C3	2.3175	1.4022		1.4802	2.6416	3.2496	2.6140	2.6140	1.1075	1.1075
C4	3.6166	2.3445	1.4802		1.1617	4.3720	3.9746	3.9746	2.1076	2.1076
N5	4.7206	3.3792	2.6416	1.1617		5.3896	5.0947	5.0947	3.1620	3.1620
H6	1.0980	2.0278	3.2496	4.3720	5.3896		1.7959	1.7959	3.6060	3.6060
H7	1.1072	2.0904	2.6140	3.9746	5.0947	1.7959		1.7972	3.0113	2.4197
H8	1.1072	2.0904	2.6140	3.9746	5.0947	1.7959	1.7972		2.4197	3.0113
H9	2.6144	2.0862	1.1075	2.1076	3.1620	3.6060	3.0113	2.4197		1.7877
H10	2.6144	2.0862	1.1075	2.1076	3.1620	3.6060	2.4197	3.0113	1.7877

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)

using model chemistry: MP3=FULL/cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	110.842	O2	C1	H6	107.081
O2	C1	H7	111.550	O2	C1	H8	111.550
O2	C3	C4	108.826	O2	C3	H9	111.922
O2	C3	H10	111.922	C3	C4	N5	178.438
C4	C3	H9	108.210	C4	C3	H10	108.210
H6	C1	H7	109.050	H6	C1	H8	109.050
H7	C1	H8	108.503	H9	C3	H10	107.621

	hartrees
Energy at 0K	-246.590866
Energy at 298.15K	-246.596585
HF Energy	-245.811086
Nuclear repulsion energy	159.607077

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3212	3020	18.21
2	A	3183	2993	6.17
3	A	3131	2944	37.08
4	A	3075	2892	29.41
5	A	3057	2875	34.11
6	A	2426	2281	1.09
7	A	1519	1429	9.60
8	A	1501	1412	1.98
9	A	1497	1407	7.19
10	A	1483	1394	0.97
11	A	1412	1327	25.90
12	A	1335	1255	11.65
13	A	1253	1178	94.96
14	A	1202	1131	41.00
15	A	1192	1121	19.14
16	A	1048	986	11.12
17	A	991	932	25.56
18	A	922	867	20.26
19	A	606	570	1.71
20	A	404	380	3.00
21	A	362	341	0.85
22	A	260	244	9.94
23	A	178	167	3.47
24	A	120	113	7.52

Atom	x (Å)	y (Å)	z (Å)
C1	1.561	-0.771	0.136
O2	1.085	0.431	-0.444
C3	-0.047	0.925	0.212
C4	-1.246	0.056	0.035
N5	-2.177	-0.629	-0.097
H6	2.466	-1.053	-0.417
H7	0.818	-1.585	0.056
H8	1.818	-0.627	1.203
H9	-0.272	1.912	-0.217
H10	0.121	1.048	1.299

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4167	2.3384	2.9284	3.7477	1.0980	1.1054	1.1069	3.2678	2.5955
O2	1.4167		1.3985	2.4095	3.4471	2.0278	2.0942	2.0900	2.0209	2.0853
C3	2.3384	1.3985		1.4920	2.6543	3.2600	2.6600	2.6209	1.0989	1.1068
C4	2.9284	2.4095	1.4920		1.1624	3.9011	2.6374	3.3499	2.1114	2.1102
N5	3.7477	3.4471	2.6543	1.1624		4.6733	3.1476	4.2009	3.1776	3.1685
H6	1.0980	2.0278	3.2600	3.9011	4.6733		1.7950	1.7967	4.0407	3.5868
H7	1.1054	2.0942	2.6600	2.6374	3.1476	1.7950		1.7989	3.6729	2.9950
H8	1.1069	2.0900	2.6209	3.3499	4.2009	1.7967	1.7989		3.5815	2.3867
H9	3.2678	2.0209	1.0989	2.1114	3.1776	4.0407	3.6729	3.5815		1.7883
H10	2.5955	2.0853	1.1068	2.1102	3.1685	3.5868	2.9950	2.3867	1.7883

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	112.321	O2	C1	H6	106.804
O2	C1	H7	111.672	O2	C1	H8	111.232
O2	C3	C4	112.899	O2	C3	H9	107.425
O2	C3	H10	112.162	C3	C4	N5	179.490
C4	C3	H9	108.204	C4	C3	H10	107.660
H6	C1	H7	109.113	H6	C1	H8	109.150
H7	C1	H8	108.810	H9	C3	H10	108.340

All results from a given calculation for CH3OCH2CN (Methoxyacetonitrile)

using model chemistry: MP3=FULL/cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)