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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	-246.724246
Energy at 298.15K	-246.729938
HF Energy	-245.814421
Nuclear repulsion energy	157.695958

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3230	3036	10.46
2	A'	3071	2886	36.94
3	A'	3054	2871	17.42
4	A'	2247	2112	6.59
5	A'	1554	1460	5.95
6	A'	1533	1441	4.35
7	A'	1508	1418	0.33
8	A'	1436	1349	36.46
9	A'	1255	1179	58.92
10	A'	1197	1125	103.00
11	A'	1028	966	27.36
12	A'	971	913	6.97
13	A'	558	525	1.89
14	A'	391	368	2.36
15	A'	189	177	2.36
16	A"	3144	2955	32.87
17	A"	3097	2911	19.75
18	A"	1533	1441	8.28
19	A"	1295	1217	3.04
20	A"	1209	1137	2.66
21	A"	1060	996	1.41
22	A"	409	384	2.05
23	A"	246	231	3.85
24	A"	94	89	0.03

Atom	x (Å)	y (Å)	z (Å)
C1	-2.116	-0.324	0.000
O2	-0.735	-0.604	0.000
C3	0.000	0.586	0.000
C4	1.420	0.254	0.000
N5	2.564	0.020	0.000
H6	-2.631	-1.281	0.000
H7	-2.411	0.242	0.889
H8	-2.411	0.242	-0.889
H9	-0.219	1.198	-0.884
H10	-0.219	1.198	0.884

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4095	2.3037	3.5830	4.6933	1.0861	1.0943	1.0943	2.5884	2.5884
O2	1.4095		1.3981	2.3189	3.3575	2.0133	2.0774	2.0774	2.0721	2.0721
C3	2.3037	1.3981		1.4580	2.6260	3.2257	2.5927	2.5927	1.0972	1.0972
C4	3.5830	2.3189	1.4580		1.1682	4.3316	3.9328	3.9328	2.0873	2.0873
N5	4.6933	3.3575	2.6260	1.1682		5.3555	5.0592	5.0592	3.1487	3.1487
H6	1.0861	2.0133	3.2257	4.3316	5.3555		1.7769	1.7769	3.5699	3.5699
H7	1.0943	2.0774	2.5927	3.9328	5.0592	1.7769		1.7772	2.9770	2.3919
H8	1.0943	2.0774	2.5927	3.9328	5.0592	1.7769	1.7772		2.3919	2.9770
H9	2.5884	2.0721	1.0972	2.0873	3.1487	3.5699	2.9770	2.3919		1.7677
H10	2.5884	2.0721	1.0972	2.0873	3.1487	3.5699	2.3919	2.9770	1.7677

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)

using model chemistry: MP2=FULL/6-31G(2df,p)

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	110.275	O2	C1	H6	106.846
O2	C1	H7	111.519	O2	C1	H8	111.519
O2	C3	C4	108.549	O2	C3	H9	111.715
O2	C3	H10	111.715	C3	C4	N5	178.393
C4	C3	H9	108.729	C4	C3	H10	108.729
H6	C1	H7	109.160	H6	C1	H8	109.160
H7	C1	H8	108.584	H9	C3	H10	107.323

	hartrees
Energy at 0K	-246.727522
Energy at 298.15K	-246.733317
HF Energy	-245.815918
Nuclear repulsion energy	160.701599

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3231	3037	10.61
2	A	3181	2990	2.54
3	A	3158	2968	24.75
4	A	3079	2894	22.97
5	A	3077	2892	24.45
6	A	2228	2094	6.92
7	A	1551	1458	8.79
8	A	1533	1441	8.02
9	A	1515	1424	2.77
10	A	1506	1415	1.67
11	A	1412	1327	14.93
12	A	1345	1264	6.64
13	A	1249	1174	46.54
14	A	1210	1137	6.92
15	A	1193	1122	85.55
16	A	1056	992	6.04
17	A	980	921	27.73
18	A	924	869	14.27
19	A	609	573	1.78
20	A	409	385	1.52
21	A	389	365	2.39
22	A	276	259	10.12
23	A	190	178	4.25
24	A	124	117	8.14

Atom	x (Å)	y (Å)	z (Å)
C1	1.526	-0.781	0.137
O2	1.084	0.431	-0.440
C3	-0.045	0.929	0.212
C4	-1.221	0.066	0.036
N5	-2.151	-0.629	-0.099
H6	2.417	-1.080	-0.407
H7	0.770	-1.566	0.050
H8	1.776	-0.647	1.194
H9	-0.261	1.906	-0.220
H10	0.124	1.058	1.287

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4134	2.3234	2.8763	3.6880	1.0861	1.0929	1.0941	3.2465	2.5821
O2	1.4134		1.3959	2.3821	3.4222	2.0150	2.0802	2.0765	2.0083	2.0730
C3	2.3234	1.3959		1.4694	2.6386	3.2374	2.6300	2.6014	1.0892	1.0962
C4	2.8763	2.3821	1.4694		1.1693	3.8396	2.5747	3.2915	2.0908	2.0880
N5	3.6880	3.4222	2.6386	1.1693		4.6006	3.0719	4.1350	3.1646	3.1538
H6	1.0861	2.0150	3.2374	3.8396	4.6006		1.7763	1.7781	4.0151	3.5632
H7	1.0929	2.0802	2.6300	2.5747	3.0719	1.7763		1.7788	3.6317	2.9718
H8	1.0941	2.0765	2.6014	3.2915	4.1350	1.7781	1.7788		3.5591	2.3758
H9	3.2465	2.0083	1.0892	2.0908	3.1646	4.0151	3.6317	3.5591		1.7715
H10	2.5821	2.0730	1.0962	2.0880	3.1538	3.5632	2.9718	2.3758	1.7715

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	111.593	O2	C1	H6	106.711
O2	C1	H7	111.558	O2	C1	H8	111.173
O2	C3	C4	112.457	O2	C3	H9	107.185
O2	C3	H10	112.013	C3	C4	N5	179.443
C4	C3	H9	108.694	C4	C3	H10	108.065
H6	C1	H7	109.212	H6	C1	H8	109.286
H7	C1	H8	108.849	H9	C3	H10	108.307

All results from a given calculation for CH3OCH2CN (Methoxyacetonitrile)

using model chemistry: MP2=FULL/6-31G(2df,p)

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)