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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	-246.735859
Energy at 298.15K	-246.741430
HF Energy	-245.850110
Nuclear repulsion energy	157.071200

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3208	3043	15.84
2	A'	3044	2887	54.02
3	A'	3038	2882	19.24
4	A'	2219	2105	9.81
5	A'	1545	1466	4.69
6	A'	1522	1444	7.84
7	A'	1501	1423	0.46
8	A'	1436	1362	37.99
9	A'	1247	1183	53.87
10	A'	1186	1125	114.86
11	A'	1022	970	34.15
12	A'	966	916	5.57
13	A'	548	519	1.00
14	A'	382	363	1.59
15	A'	180	170	2.06
16	A"	3112	2952	44.83
17	A"	3080	2922	30.11
18	A"	1507	1430	8.53
19	A"	1285	1219	4.23
20	A"	1204	1142	4.34
21	A"	1047	993	2.79
22	A"	361	343	1.20
23	A"	228	217	4.03
24	A"	83	78	0.03

Atom	x (Å)	y (Å)	z (Å)
C1	-2.126	-0.320	0.000
O2	-0.741	-0.605	0.000
C3	0.000	0.588	0.000
C4	1.428	0.256	0.000
N5	2.575	0.011	0.000
H6	-2.642	-1.279	0.000
H7	-2.416	0.248	0.894
H8	-2.416	0.248	-0.894
H9	-0.216	1.198	-0.889
H10	-0.216	1.198	0.889

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4143	2.3120	3.6006	4.7123	1.0887	1.0979	1.0979	2.5967	2.5967
O2	1.4143		1.4045	2.3334	3.3721	2.0169	2.0817	2.0817	2.0777	2.0777
C3	2.3120	1.4045		1.4665	2.6385	3.2350	2.5987	2.5987	1.0998	1.0998
C4	3.6006	2.3334	1.4665		1.1721	4.3496	3.9470	3.9470	2.0938	2.0938
N5	4.7123	3.3721	2.6385	1.1721		5.3734	5.0758	5.0758	3.1605	3.1605
H6	1.0887	2.0169	3.2350	4.3496	5.3734		1.7834	1.7834	3.5789	3.5789
H7	1.0979	2.0817	2.5987	3.9470	5.0758	1.7834		1.7873	2.9869	2.3964
H8	1.0979	2.0817	2.5987	3.9470	5.0758	1.7834	1.7873		2.3964	2.9869
H9	2.5967	2.0777	1.0998	2.0938	3.1605	3.5789	2.9869	2.3964		1.7787
H10	2.5967	2.0777	1.0998	2.0938	3.1605	3.5789	2.3964	2.9869	1.7787

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)

using model chemistry: MP2=FULL/6-311G**

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	110.210	O2	C1	H6	106.651
O2	C1	H7	111.294	O2	C1	H8	111.294
O2	C3	C4	108.717	O2	C3	H9	111.549
O2	C3	H10	111.549	C3	C4	N5	178.923
C4	C3	H9	108.506	C4	C3	H10	108.506
H6	C1	H7	109.293	H6	C1	H8	109.293
H7	C1	H8	108.964	H9	C3	H10	107.926

	hartrees
Energy at 0K	-246.738520
Energy at 298.15K	-246.744229
HF Energy	-245.851719
Nuclear repulsion energy	160.087820

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3209	3044	16.64
2	A	3172	3009	4.55
3	A	3126	2965	35.03
4	A	3059	2902	31.83
5	A	3050	2893	35.58
6	A	2200	2087	10.04
7	A	1535	1456	9.78
8	A	1514	1436	4.48
9	A	1507	1429	6.00
10	A	1495	1419	1.26
11	A	1409	1336	17.47
12	A	1334	1265	6.98
13	A	1240	1176	50.71
14	A	1208	1145	10.05
15	A	1183	1122	87.92
16	A	1043	989	8.37
17	A	972	922	30.15
18	A	916	869	17.37
19	A	603	572	1.85
20	A	401	381	2.73
21	A	353	335	0.92
22	A	263	250	9.67
23	A	180	171	3.94
24	A	119	113	7.82

Atom	x (Å)	y (Å)	z (Å)
C1	1.529	-0.786	0.138
O2	1.089	0.430	-0.441
C3	-0.044	0.936	0.211
C4	-1.230	0.071	0.040
N5	-2.156	-0.635	-0.100
H6	2.443	-1.065	-0.384
H7	0.785	-1.582	0.017
H8	1.746	-0.656	1.207
H9	-0.256	1.913	-0.228
H10	0.131	1.065	1.288

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4177	2.3338	2.8913	3.6964	1.0887	1.0962	1.0979	3.2569	2.5895
O2	1.4177		1.4014	2.3956	3.4325	2.0179	2.0860	2.0804	2.0134	2.0767
C3	2.3338	1.4014		1.4783	2.6512	3.2468	2.6583	2.5944	1.0911	1.0995
C4	2.8913	2.3956	1.4783		1.1730	3.8680	2.6068	3.2783	2.1001	2.0977
N5	3.6964	3.4325	2.6512	1.1730		4.6279	3.0924	4.1152	3.1804	3.1704
H6	1.0887	2.0179	3.2468	3.8680	4.6279		1.7822	1.7845	4.0221	3.5608
H7	1.0962	2.0860	2.6583	2.6068	3.0924	1.7822		1.7874	3.6548	3.0086
H8	1.0979	2.0804	2.5944	3.2783	4.1152	1.7845	1.7874		3.5589	2.3616
H9	3.2569	2.0134	1.0911	2.1001	3.1804	4.0221	3.6548	3.5589		1.7795
H10	2.5895	2.0767	1.0995	2.0977	3.1704	3.5608	3.0086	2.3616	1.7795

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	111.756	O2	C1	H6	106.500
O2	C1	H7	111.521	O2	C1	H8	110.953
O2	C3	C4	112.553	O2	C3	H9	107.097
O2	C3	H10	111.710	C3	C4	N5	178.761
C4	C3	H9	108.702	C4	C3	H10	108.029
H6	C1	H7	109.307	H6	C1	H8	109.392
H7	C1	H8	109.112	H9	C3	H10	108.651

All results from a given calculation for CH3OCH2CN (Methoxyacetonitrile)

using model chemistry: MP2=FULL/6-311G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)