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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	-244.927505
Energy at 298.15K	-244.933131
HF Energy	-244.415479
Nuclear repulsion energy	153.882767

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3191	3046	16.07
2	A'	3049	2910	34.27
3	A'	3044	2905	15.20
4	A'	2157	2059	14.89
5	A'	1618	1544	2.39
6	A'	1605	1532	6.63
7	A'	1537	1467	2.43
8	A'	1447	1381	28.62
9	A'	1212	1156	10.80
10	A'	1092	1042	92.74
11	A'	941	899	4.54
12	A'	909	868	21.10
13	A'	558	533	0.70
14	A'	377	359	1.86
15	A'	181	173	0.75
16	A"	3102	2961	48.56
17	A"	3075	2935	30.67
18	A"	1589	1517	7.58
19	A"	1295	1236	0.52
20	A"	1190	1136	2.43
21	A"	1086	1036	2.18
22	A"	427	407	0.08
23	A"	235	224	5.25
24	A"	92	88	0.91

Atom	x (Å)	y (Å)	z (Å)
C1	-2.169	-0.413	0.000
O2	-0.714	-0.645	0.000
C3	0.000	0.639	0.000
C4	1.439	0.325	0.000
N5	2.598	0.072	0.000
H6	-2.618	-1.407	0.000
H7	-2.490	0.139	0.894
H8	-2.490	0.139	-0.894
H9	-0.248	1.236	-0.890
H10	-0.248	1.236	0.890

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4740	2.4110	3.6828	4.7919	1.0903	1.0982	1.0982	2.6842	2.6842
O2	1.4740		1.4689	2.3608	3.3882	2.0512	2.1373	2.1373	2.1324	2.1324
C3	2.4110	1.4689		1.4727	2.6593	3.3226	2.6924	2.6924	1.1000	1.1000
C4	3.6828	2.3608	1.4727		1.1866	4.4110	4.0334	4.0334	2.1135	2.1135
N5	4.7919	3.3882	2.6593	1.1866		5.4215	5.1663	5.1663	3.2011	3.2011
H6	1.0903	2.0512	3.3226	4.4110	5.4215		1.7900	1.7900	3.6601	3.6601
H7	1.0982	2.1373	2.6924	4.0334	5.1663	1.7900		1.7871	3.0680	2.4964
H8	1.0982	2.1373	2.6924	4.0334	5.1663	1.7900	1.7871		2.4964	3.0680
H9	2.6842	2.1324	1.1000	2.1135	3.2011	3.6601	3.0680	2.4964		1.7799
H10	2.6842	2.1324	1.1000	2.1135	3.2011	3.6601	2.4964	3.0680	1.7799

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)

using model chemistry: MP2/3-21G

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	110.026	O2	C1	H6	105.261
O2	C1	H7	111.555	O2	C1	H8	111.555
O2	C3	C4	106.750	O2	C3	H9	111.412
O2	C3	H10	111.412	C3	C4	N5	179.985
C4	C3	H9	109.625	C4	C3	H10	109.625
H6	C1	H7	109.755	H6	C1	H8	109.755
H7	C1	H8	108.903	H9	C3	H10	108.005

	hartrees
Energy at 0K	-244.931073
Energy at 298.15K	-244.936805
HF Energy	-244.418769
Nuclear repulsion energy	156.796154

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3194	3049	16.89
2	A	3158	3014	4.99
3	A	3118	2976	37.94
4	A	3059	2919	25.74
5	A	3057	2918	24.91
6	A	2139	2041	15.59
7	A	1614	1540	7.86
8	A	1590	1518	8.43
9	A	1576	1505	3.20
10	A	1538	1468	1.33
11	A	1422	1357	8.80
12	A	1336	1276	2.36
13	A	1216	1161	3.77
14	A	1192	1137	2.15
15	A	1107	1056	70.84
16	A	1050	1002	19.21
17	A	892	852	26.37
18	A	872	832	13.31
19	A	599	572	1.86
20	A	415	396	1.05
21	A	385	367	3.50
22	A	263	251	9.92
23	A	189	181	4.53
24	A	124	118	9.44

Atom	x (Å)	y (Å)	z (Å)
C1	1.567	-0.809	0.148
O2	1.110	0.459	-0.458
C3	-0.083	0.964	0.226
C4	-1.254	0.072	0.046
N5	-2.166	-0.672	-0.113
H6	2.468	-1.083	-0.402
H7	0.813	-1.598	0.043
H8	1.805	-0.678	1.212
H9	-0.287	1.939	-0.224
H10	0.097	1.096	1.303

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4778	2.4235	2.9572	3.7445	1.0902	1.0963	1.0982	3.3359	2.6691
O2	1.4778		1.4648	2.4483	3.4830	2.0551	2.1383	2.1363	2.0486	2.1288
C3	2.4235	1.4648		1.4836	2.6707	3.3302	2.7210	2.6894	1.0930	1.0998
C4	2.9572	2.4483	1.4836		1.1875	3.9226	2.6577	3.3581	2.1206	2.1104
N5	3.7445	3.4830	2.6707	1.1875		4.6609	3.1237	4.1858	3.2192	3.2020
H6	1.0902	2.0551	3.3302	3.9226	4.6609		1.7895	1.7910	4.0929	3.6432
H7	1.0963	2.1383	2.7210	2.6577	3.1237	1.7895		1.7875	3.7144	3.0592
H8	1.0982	2.1363	2.6894	3.3581	4.1858	1.7910	1.7875		3.6452	2.4641
H9	3.3359	2.0486	1.0930	2.1206	3.2192	4.0929	3.7144	3.6452		1.7861
H10	2.6691	2.1288	1.0998	2.1104	3.2020	3.6432	3.0592	2.4641	1.7861

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	110.887	O2	C1	H6	105.316
O2	C1	H7	111.483	O2	C1	H8	111.203
O2	C3	C4	112.271	O2	C3	H9	105.518
O2	C3	H10	111.415	C3	C4	N5	177.962
C4	C3	H9	109.847	C4	C3	H10	108.639
H6	C1	H7	109.850	H6	C1	H8	109.855
H7	C1	H8	109.079	H9	C3	H10	109.082

All results from a given calculation for CH3OCH2CN (Methoxyacetonitrile)

using model chemistry: MP2/3-21G

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)