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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	-246.584250
Energy at 298.15K	-246.589827
HF Energy	-245.808097
Nuclear repulsion energy	156.439643

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3186	3048	18.69
2	A'	3033	2902	42.85
3	A'	3025	2894	27.16
4	A'	2372	2269	2.45
5	A'	1524	1458	2.54
6	A'	1504	1439	7.12
7	A'	1487	1422	0.18
8	A'	1430	1368	57.40
9	A'	1254	1200	95.25
10	A'	1198	1146	79.61
11	A'	1037	992	31.21
12	A'	966	925	8.17
13	A'	546	522	0.92
14	A'	385	369	1.78
15	A'	180	172	2.07
16	A"	3093	2959	46.91
17	A"	3072	2939	36.21
18	A"	1492	1427	6.74
19	A"	1274	1218	3.86
20	A"	1191	1139	5.09
21	A"	1044	999	3.04
22	A"	364	349	1.45
23	A"	227	217	4.20
24	A"	86	82	0.04

Atom	x (Å)	y (Å)	z (Å)
C1	-2.136	-0.321	0.000
O2	-0.748	-0.597	0.000
C3	0.000	0.592	0.000
C4	1.442	0.246	0.000
N5	2.584	0.006	0.000
H6	-2.656	-1.291	0.000
H7	-2.437	0.252	0.901
H8	-2.437	0.252	-0.901
H9	-0.209	1.212	-0.896
H10	-0.209	1.212	0.896

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4148	2.3225	3.6224	4.7313	1.1003	1.1094	1.1094	2.6201	2.6201
O2	1.4148		1.4042	2.3466	3.3863	2.0305	2.0939	2.0939	2.0895	2.0895
C3	2.3225	1.4042		1.4831	2.6500	3.2555	2.6200	2.6200	1.1099	1.1099
C4	3.6224	2.3466	1.4831		1.1672	4.3769	3.9821	3.9821	2.1130	2.1130
N5	4.7313	3.3863	2.6500	1.1672		5.3985	5.1073	5.1073	3.1724	3.1724
H6	1.1003	2.0305	3.2555	4.3769	5.3985		1.7999	1.7999	3.6131	3.6131
H7	1.1094	2.0939	2.6200	3.9821	5.1073	1.7999		1.8014	3.0185	2.4256
H8	1.1094	2.0939	2.6200	3.9821	5.1073	1.7999	1.8014		2.4256	3.0185
H9	2.6201	2.0895	1.1099	2.1130	3.1724	3.6131	3.0185	2.4256		1.7918
H10	2.6201	2.0895	1.1099	2.1130	3.1724	3.6131	2.4256	3.0185	1.7918

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)

using model chemistry: CCD/cc-pVDZ

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	110.948	O2	C1	H6	107.003
O2	C1	H7	111.530	O2	C1	H8	111.530
O2	C3	C4	108.698	O2	C3	H9	111.896
O2	C3	H10	111.896	C3	C4	N5	178.388
C4	C3	H9	108.292	C4	C3	H10	108.292
H6	C1	H7	109.081	H6	C1	H8	109.081
H7	C1	H8	108.560	H9	C3	H10	107.645

	hartrees
Energy at 0K	-246.586695
Energy at 298.15K	-246.592395
HF Energy	-245.809976
Nuclear repulsion energy	159.208647

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3188	3050	19.19
2	A	3158	3022	7.12
3	A	3111	2976	38.34
4	A	3053	2921	31.30
5	A	3036	2905	34.64
6	A	2357	2255	3.24
7	A	1515	1449	9.43
8	A	1497	1432	1.68
9	A	1493	1428	6.67
10	A	1479	1415	0.71
11	A	1408	1347	26.55
12	A	1329	1271	11.66
13	A	1248	1194	95.69
14	A	1198	1146	40.04
15	A	1188	1136	21.85
16	A	1045	1000	10.42
17	A	985	942	26.19
18	A	915	875	20.25
19	A	600	574	1.67
20	A	402	385	2.98
21	A	358	342	0.88
22	A	259	248	9.91
23	A	177	169	3.43
24	A	118	113	7.39

Atom	x (Å)	y (Å)	z (Å)
C1	1.568	-0.771	0.137
O2	1.086	0.430	-0.445
C3	-0.047	0.926	0.213
C4	-1.249	0.056	0.035
N5	-2.186	-0.629	-0.096
H6	2.475	-1.051	-0.419
H7	0.826	-1.590	0.057
H8	1.826	-0.624	1.205
H9	-0.270	1.915	-0.218
H10	0.123	1.050	1.302

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4189	2.3432	2.9375	3.7634	1.1003	1.1075	1.1091	3.2734	2.5996
O2	1.4189		1.4005	2.4135	3.4569	2.0307	2.0977	2.0933	2.0233	2.0885
C3	2.3432	1.4005		1.4950	2.6629	3.2658	2.6675	2.6256	1.1014	1.1091
C4	2.9375	2.4135	1.4950		1.1680	3.9118	2.6490	3.3598	2.1164	2.1156
N5	3.7634	3.4569	2.6629	1.1680		4.6910	3.1653	4.2179	3.1873	3.1792
H6	1.1003	2.0307	3.2658	3.9118	4.6910		1.7988	1.8006	4.0460	3.5923
H7	1.1075	2.0977	2.6675	2.6490	3.1653	1.7988		1.8031	3.6824	3.0018
H8	1.1091	2.0933	2.6256	3.3598	4.2179	1.8006	1.8031		3.5864	2.3894
H9	3.2734	2.0233	1.1014	2.1164	3.1873	4.0460	3.6824	3.5864		1.7922
H10	2.5996	2.0885	1.1091	2.1156	3.1792	3.5923	3.0018	2.3894	1.7922

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	112.429	O2	C1	H6	106.746
O2	C1	H7	111.675	O2	C1	H8	111.212
O2	C3	C4	112.889	O2	C3	H9	107.342
O2	C3	H10	112.134	C3	C4	N5	179.550
C4	C3	H9	108.247	C4	C3	H10	107.742
H6	C1	H7	109.121	H6	C1	H8	109.163
H7	C1	H8	108.862	H9	C3	H10	108.340

All results from a given calculation for CH3OCH2CN (Methoxyacetonitrile)

using model chemistry: CCD/cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)