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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	-243.709842
Energy at 298.15K	-243.715170
HF Energy	-243.599296
Nuclear repulsion energy	152.564383

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3494	3494	1.09
2	A'	3285	3285	10.53
3	A'	3280	3280	4.14
4	A'	2291	2291	34.59
5	A'	1696	1696	4.74
6	A'	1665	1665	0.73
7	A'	1611	1611	8.48
8	A'	1480	1480	39.98
9	A'	1279	1279	4.03
10	A'	1228	1228	17.28
11	A'	1037	1037	2.88
12	A'	976	976	4.71
13	A'	540	540	0.40
14	A'	411	411	0.70
15	A'	173	173	1.46
16	A"	3434	3434	9.38
17	A"	3375	3375	3.28
18	A"	1672	1672	4.75
19	A"	1303	1303	1.40
20	A"	1206	1206	2.93
21	A"	1071	1071	1.15
22	A"	361	361	0.78
23	A"	250	250	2.40
24	A"	94	94	0.04

Atom	x (Å)	y (Å)	z (Å)
C1	-2.183	-0.277	0.000
O2	-0.765	-0.654	0.000
C3	0.000	0.604	0.000
C4	1.470	0.255	0.000
N5	2.645	-0.015	0.000
H6	-2.756	-1.222	0.000
H7	-2.461	0.311	0.900
H8	-2.461	0.311	-0.900
H9	-0.220	1.226	-0.900
H10	-0.220	1.226	0.900

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4677	2.3541	3.6919	4.8347	1.1049	1.1103	1.1103	2.6313	2.6313
O2	1.4677		1.4722	2.4129	3.4686	2.0706	2.1489	2.1489	2.1547	2.1547
C3	2.3541	1.4722		1.5110	2.7160	3.3057	2.6363	2.6363	1.1164	1.1164
C4	3.6919	2.4129	1.5110		1.2050	4.4769	4.0330	4.0330	2.1470	2.1470
N5	4.8347	3.4686	2.7160	1.2050		5.5336	5.1941	5.1941	3.2490	3.2490
H6	1.1049	2.0706	3.3057	4.4769	5.5336		1.8019	1.8019	3.6378	3.6378
H7	1.1103	2.1489	2.6363	4.0330	5.1941	1.8019		1.8000	3.0165	2.4203
H8	1.1103	2.1489	2.6363	4.0330	5.1941	1.8019	1.8000		2.4203	3.0165
H9	2.6313	2.1547	1.1164	2.1470	3.2490	3.6378	3.0165	2.4203		1.8009
H10	2.6313	2.1547	1.1164	2.1470	3.2490	3.6378	2.4203	3.0165	1.8009

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)

using model chemistry: B2PLYP=FULL/STO-3G

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	106.399	O2	C1	H6	106.334
O2	C1	H7	112.187	O2	C1	H8	112.187
O2	C3	C4	107.957	O2	C3	H9	111.958
O2	C3	H10	111.958	C3	C4	N5	179.635
C4	C3	H9	108.677	C4	C3	H10	108.677
H6	C1	H7	108.862	H6	C1	H8	108.862
H7	C1	H8	108.309	H9	C3	H10	107.528

	hartrees
Energy at 0K	-243.712073
Energy at 298.15K	-243.717482
HF Energy	-243.601107
Nuclear repulsion energy	155.331220

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3497	3497	0.71
2	A	3442	3442	6.95
3	A	3432	3432	1.37
4	A	3307	3307	3.42
5	A	3289	3289	7.48
6	A	2273	2273	34.45
7	A	1693	1693	5.57
8	A	1671	1671	4.44
9	A	1633	1633	2.55
10	A	1610	1610	4.17
11	A	1466	1466	27.19
12	A	1378	1378	3.35
13	A	1261	1261	2.68
14	A	1237	1237	25.27
15	A	1205	1205	2.54
16	A	1078	1078	0.69
17	A	988	988	5.76
18	A	910	910	14.55
19	A	595	595	0.58
20	A	427	427	1.38
21	A	353	353	0.43
22	A	260	260	4.37
23	A	179	179	3.35
24	A	119	119	5.44

Atom	x (Å)	y (Å)	z (Å)
C1	1.569	-0.807	0.149
O2	1.143	0.451	-0.480
C3	-0.036	0.938	0.239
C4	-1.273	0.071	0.046
N5	-2.242	-0.628	-0.118
H6	2.468	-1.139	-0.401
H7	0.792	-1.596	0.078
H8	1.831	-0.667	1.219
H9	-0.251	1.949	-0.168
H10	0.147	1.033	1.335

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4694	2.3726	2.9763	3.8242	1.1047	1.1097	1.1100	3.3184	2.6104
O2	1.4694		1.4645	2.5017	3.5709	2.0709	2.1501	2.1471	2.0709	2.1514
C3	2.3726	1.4645		1.5236	2.7290	3.3155	2.6708	2.6501	1.1110	1.1155
C4	2.9763	2.5017	1.5236		1.2055	3.9568	2.6537	3.3994	2.1492	2.1458
N5	3.8242	3.5709	2.7290	1.2055		4.7454	3.1902	4.2866	3.2568	3.2519
H6	1.1047	2.0709	3.3155	3.9568	4.7454		1.8016	1.8030	4.1216	3.6220
H7	1.1097	2.1501	2.6708	2.6537	3.1902	1.8016		1.8009	3.7037	2.9844
H8	1.1100	2.1471	2.6501	3.3994	4.2866	1.8030	1.8009		3.6203	2.3960
H9	3.3184	2.0709	1.1110	2.1492	3.2568	4.1216	3.7037	3.6203		1.8053
H10	2.6104	2.1514	1.1155	2.1458	3.2519	3.6220	2.9844	2.3960	1.8053

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	107.933	O2	C1	H6	106.262
O2	C1	H7	112.205	O2	C1	H8	111.940
O2	C3	C4	113.681	O2	C3	H9	106.227
O2	C3	H10	112.293	C3	C4	N5	179.083
C4	C3	H9	108.304	C4	C3	H10	107.798
H6	C1	H7	108.891	H6	C1	H8	108.994
H7	C1	H8	108.458	H9	C3	H10	108.354

All results from a given calculation for CH3OCH2CN (Methoxyacetonitrile)

using model chemistry: B2PLYP=FULL/STO-3G

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)