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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	-246.581343
Energy at 298.15K	-246.586900
HF Energy	-245.796786
Nuclear repulsion energy	156.643399

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3227	3038	21.17
2	A'	3070	2890	52.26
3	A'	3061	2882	20.51
4	A'	2357	2219	2.01
5	A'	1576	1484	0.90
6	A'	1560	1468	6.96
7	A'	1526	1437	1.57
8	A'	1454	1369	54.14
9	A'	1260	1186	62.30
10	A'	1192	1122	108.02
11	A'	1021	961	30.95
12	A'	969	912	9.01
13	A'	542	510	1.10
14	A'	383	361	2.24
15	A'	179	168	2.45
16	A"	3132	2949	51.24
17	A"	3101	2919	34.53
18	A"	1547	1456	5.42
19	A"	1289	1214	3.44
20	A"	1209	1138	4.85
21	A"	1066	1003	2.73
22	A"	360	339	2.31
23	A"	226	213	4.55
24	A"	85	80	0.09

Atom	x (Å)	y (Å)	z (Å)
C1	-2.137	-0.341	0.000
O2	-0.740	-0.602	0.000
C3	0.000	0.598	0.000
C4	1.437	0.257	0.000
N5	2.580	0.025	0.000
H6	-2.631	-1.308	0.000
H7	-2.437	0.221	0.891
H8	-2.437	0.221	-0.891
H9	-0.215	1.208	-0.886
H10	-0.215	1.208	0.886

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4210	2.3344	3.6235	4.7320	1.0865	1.0951	1.0951	2.6229	2.6229
O2	1.4210		1.4095	2.3402	3.3796	2.0188	2.0853	2.0853	2.0823	2.0823
C3	2.3344	1.4095		1.4764	2.6432	3.2494	2.6218	2.6218	1.0971	1.0971
C4	3.6235	2.3402	1.4764		1.1671	4.3589	3.9747	3.9747	2.1017	2.1017
N5	4.7320	3.3796	2.6432	1.1671		5.3799	5.0995	5.0995	3.1620	3.1620
H6	1.0865	2.0188	3.2494	4.3589	5.3799		1.7808	1.7808	3.5996	3.5996
H7	1.0951	2.0853	2.6218	3.9747	5.0995	1.7808		1.7818	3.0113	2.4312
H8	1.0951	2.0853	2.6218	3.9747	5.0995	1.7808	1.7818		2.4312	3.0113
H9	2.6229	2.0823	1.0971	2.1017	3.1620	3.5996	3.0113	2.4312		1.7719
H10	2.6229	2.0823	1.0971	2.1017	3.1620	3.5996	2.4312	3.0113	1.7719

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	111.119	O2	C1	H6	106.485
O2	C1	H7	111.286	O2	C1	H8	111.286
O2	C3	C4	108.344	O2	C3	H9	111.740
O2	C3	H10	111.740	C3	C4	N5	178.103
C4	C3	H9	108.608	C4	C3	H10	108.608
H6	C1	H7	109.429	H6	C1	H8	109.429
H7	C1	H8	108.882	H9	C3	H10	107.716

	hartrees
Energy at 0K	-246.583793
Energy at 298.15K	-246.589475
HF Energy	-245.798755
Nuclear repulsion energy	159.532898

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3228	3039	21.90
2	A	3191	3004	8.04
3	A	3151	2967	40.09
4	A	3087	2906	32.76
5	A	3078	2897	34.55
6	A	2343	2206	2.57
7	A	1568	1476	7.65
8	A	1550	1460	4.96
9	A	1542	1451	1.80
10	A	1526	1437	0.38
11	A	1429	1345	24.25
12	A	1342	1263	6.78
13	A	1251	1178	56.77
14	A	1213	1142	14.47
15	A	1191	1121	83.90
16	A	1061	999	6.85
17	A	971	914	30.66
18	A	916	862	21.91
19	A	597	562	2.14
20	A	402	378	2.81
21	A	353	332	1.31
22	A	258	243	10.93
23	A	177	167	4.28
24	A	118	111	8.70

Atom	x (Å)	y (Å)	z (Å)
C1	1.560	-0.778	0.140
O2	1.082	0.431	-0.445
C3	-0.053	0.936	0.213
C4	-1.244	0.061	0.038
N5	-2.168	-0.640	-0.098
H6	2.463	-1.043	-0.403
H7	0.828	-1.584	0.044
H8	1.798	-0.633	1.198
H9	-0.268	1.911	-0.222
H10	0.120	1.063	1.288

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4251	2.3550	2.9288	3.7379	1.0864	1.0931	1.0948	3.2713	2.6041
O2	1.4251		1.4066	2.4048	3.4398	2.0198	2.0888	2.0842	2.0159	2.0806
C3	2.3550	1.4066		1.4880	2.6555	3.2601	2.6751	2.6194	1.0888	1.0962
C4	2.9288	2.4048	1.4880		1.1676	3.8934	2.6459	3.3296	2.1076	2.1044
N5	3.7379	3.4398	2.6555	1.1676		4.6587	3.1442	4.1726	3.1832	3.1711
H6	1.0864	2.0198	3.2601	3.8934	4.6587		1.7797	1.7814	4.0269	3.5754
H7	1.0931	2.0888	2.6751	2.6459	3.1442	1.7797		1.7830	3.6723	3.0093
H8	1.0948	2.0842	2.6194	3.3296	4.1726	1.7814	1.7830		3.5717	2.3876
H9	3.2713	2.0159	1.0888	2.1076	3.1832	4.0269	3.6723	3.5717		1.7746
H10	2.6041	2.0806	1.0962	2.1044	3.1711	3.5754	3.0093	2.3876	1.7746

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	112.541	O2	C1	H6	106.285
O2	C1	H7	111.417	O2	C1	H8	110.929
O2	C3	C4	112.325	O2	C3	H9	107.084
O2	C3	H10	111.873	C3	C4	N5	179.094
C4	C3	H9	108.761	C4	C3	H10	108.084
H6	C1	H7	109.478	H6	C1	H8	109.512
H7	C1	H8	109.168	H9	C3	H10	108.617

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)