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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	-246.540774
Energy at 298.15K	-246.546325
HF Energy	-245.788260
Nuclear repulsion energy	156.452875

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3184	3032	19.17
2	A'	3032	2888	47.70
3	A'	3022	2878	18.54
4	A'	2357	2244	1.76
5	A'	1567	1493	1.56
6	A'	1549	1475	8.32
7	A'	1518	1446	0.45
8	A'	1448	1379	44.49
9	A'	1256	1196	61.01
10	A'	1189	1133	106.05
11	A'	1019	970	31.64
12	A'	970	924	9.59
13	A'	542	516	1.15
14	A'	385	366	2.38
15	A'	178	170	2.39
16	A"	3090	2943	48.30
17	A"	3058	2912	32.33
18	A"	1537	1464	7.16
19	A"	1286	1224	3.21
20	A"	1203	1146	3.71
21	A"	1062	1011	2.30
22	A"	360	343	2.21
23	A"	230	219	4.92
24	A"	88	84	0.12

Atom	x (Å)	y (Å)	z (Å)
C1	-2.138	-0.344	0.000
O2	-0.739	-0.603	0.000
C3	0.000	0.598	0.000
C4	1.437	0.258	0.000
N5	2.581	0.029	0.000
H6	-2.631	-1.319	0.000
H7	-2.440	0.220	0.896
H8	-2.440	0.220	-0.896
H9	-0.218	1.211	-0.891
H10	-0.218	1.211	0.891

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4225	2.3366	3.6258	4.7344	1.0924	1.1010	1.1010	2.6263	2.6263
O2	1.4225		1.4104	2.3408	3.3804	2.0228	2.0910	2.0910	2.0867	2.0867
C3	2.3366	1.4104		1.4768	2.6437	3.2556	2.6272	2.6272	1.1028	1.1028
C4	3.6258	2.3408	1.4768		1.1672	4.3635	3.9799	3.9799	2.1075	2.1075
N5	4.7344	3.3804	2.6437	1.1672		5.3840	5.1047	5.1047	3.1671	3.1671
H6	1.0924	2.0228	3.2556	4.3635	5.3840		1.7905	1.7905	3.6077	3.6077
H7	1.1010	2.0910	2.6272	3.9799	5.1047	1.7905		1.7929	3.0189	2.4332
H8	1.1010	2.0910	2.6272	3.9799	5.1047	1.7905	1.7929		2.4332	3.0189
H9	2.6263	2.0867	1.1028	2.1075	3.1671	3.6077	3.0189	2.4332		1.7812
H10	2.6263	2.0867	1.1028	2.1075	3.1671	3.6077	2.4332	3.0189	1.7812

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)

using model chemistry: QCISD/6-31G*

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	111.141	O2	C1	H6	106.354
O2	C1	H7	111.275	O2	C1	H8	111.275
O2	C3	C4	108.313	O2	C3	H9	111.674
O2	C3	H10	111.674	C3	C4	N5	178.055
C4	C3	H9	108.694	C4	C3	H10	108.694
H6	C1	H7	109.435	H6	C1	H8	109.435
H7	C1	H8	109.016	H9	C3	H10	107.716

	hartrees
Energy at 0K	-246.543334
Energy at 298.15K	-246.549001
HF Energy	-245.790255
Nuclear repulsion energy	159.343516

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3186	3034	19.94
2	A	3148	2998	6.85
3	A	3111	2962	36.79
4	A	3046	2901	32.66
5	A	3041	2896	28.78
6	A	2343	2231	2.32
7	A	1556	1482	9.12
8	A	1541	1467	7.17
9	A	1535	1462	1.56
10	A	1518	1446	0.18
11	A	1422	1354	18.97
12	A	1337	1273	6.88
13	A	1247	1188	58.65
14	A	1208	1150	15.40
15	A	1187	1130	75.80
16	A	1059	1008	6.75
17	A	969	922	32.10
18	A	916	872	22.15
19	A	597	569	2.22
20	A	403	384	3.18
21	A	352	336	1.29
22	A	259	247	11.26
23	A	177	168	4.42
24	A	119	113	8.99

Atom	x (Å)	y (Å)	z (Å)
C1	1.560	-0.779	0.140
O2	1.083	0.432	-0.445
C3	-0.055	0.937	0.213
C4	-1.244	0.061	0.037
N5	-2.168	-0.641	-0.097
H6	2.469	-1.043	-0.407
H7	0.825	-1.589	0.040
H8	1.801	-0.634	1.204
H9	-0.268	1.917	-0.227
H10	0.121	1.069	1.292

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4267	2.3579	2.9296	3.7385	1.0923	1.0988	1.1006	3.2781	2.6109
O2	1.4267		1.4074	2.4051	3.4407	2.0238	2.0943	2.0899	2.0192	2.0851
C3	2.3579	1.4074		1.4883	2.6559	3.2666	2.6808	2.6254	1.0946	1.1019
C4	2.9296	2.4051	1.4883		1.1677	3.8988	2.6464	3.3340	2.1136	2.1112
N5	3.7385	3.4407	2.6559	1.1677		4.6644	3.1425	4.1765	3.1886	3.1773
H6	1.0923	2.0238	3.2666	3.8988	4.6644		1.7894	1.7912	4.0347	3.5859
H7	1.0988	2.0943	2.6808	2.6464	3.1425	1.7894		1.7940	3.6821	3.0216
H8	1.1006	2.0899	2.6254	3.3340	4.1765	1.7912	1.7940		3.5823	2.3935
H9	3.2781	2.0192	1.0946	2.1136	3.1886	4.0347	3.6821	3.5823		1.7830
H10	2.6109	2.0851	1.1019	2.1112	3.1773	3.5859	3.0216	2.3935	1.7830

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	112.605	O2	C1	H6	106.148
O2	C1	H7	111.384	O2	C1	H8	110.908
O2	C3	C4	112.292	O2	C3	H9	106.951
O2	C3	H10	111.821	C3	C4	N5	179.154
C4	C3	H9	108.878	C4	C3	H10	108.266
H6	C1	H7	109.500	H6	C1	H8	109.531
H7	C1	H8	109.310	H9	C3	H10	108.534

All results from a given calculation for CH3OCH2CN (Methoxyacetonitrile)

using model chemistry: QCISD/6-31G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)