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	hartrees
Energy at 0K	-286.538568
Energy at 298.15K	-286.546354
HF Energy	-286.538568
Nuclear repulsion energy	216.233081

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3159	3027	17.93
2	A'	3071	2943	13.58
3	A'	3007	2882	60.67
4	A'	3000	2875	21.23
5	A'	2389	2289	1.05
6	A'	1506	1443	5.58
7	A'	1480	1418	2.47
8	A'	1472	1410	4.92
9	A'	1436	1376	8.03
10	A'	1390	1332	18.34
11	A'	1362	1305	43.38
12	A'	1181	1132	215.63
13	A'	1153	1105	17.68
14	A'	1074	1029	19.79
15	A'	967	926	4.50
16	A'	909	871	5.12
17	A'	558	535	0.97
18	A'	422	405	1.09
19	A'	300	287	2.34
20	A'	132	127	3.59
21	A"	3164	3032	20.27
22	A"	3044	2917	1.71
23	A"	3038	2911	58.83
24	A"	1462	1401	7.02
25	A"	1295	1241	2.45
26	A"	1248	1196	3.23
27	A"	1175	1126	5.53
28	A"	1018	976	0.77
29	A"	820	786	0.85
30	A"	370	354	1.60
31	A"	243	233	0.18
32	A"	116	111	6.49
33	A"	77	74	0.04

Atom	x (Å)	y (Å)	z (Å)
C1	-1.005	2.519	0.000
C2	-1.254	1.030	0.000
O3	0.000	0.363	0.000
C4	-0.151	-1.029	0.000
C5	1.169	-1.665	0.000
N6	2.194	-2.202	0.000
H7	-1.962	3.055	0.000
H8	-0.439	2.816	0.890
H9	-0.439	2.816	-0.890
H10	-1.832	0.727	-0.891
H11	-1.832	0.727	0.891
H12	-0.702	-1.379	-0.891
H13	-0.702	-1.379	0.891

	C1	C2	O3	C4	C5	N6	H7	H8	H9	H10	H11	H12	H13
C1		1.5094	2.3784	3.6494	4.7145	5.7026	1.0967	1.0959	1.0959	2.1647	2.1647	4.0096	4.0096
C2	1.5094		1.4204	2.3362	3.6236	4.7259	2.1453	2.1559	2.1559	1.1043	1.1043	2.6270	2.6270
O3	2.3784	1.4204		1.4005	2.3404	3.3754	3.3310	2.6463	2.6463	2.0696	2.0696	2.0788	2.0788
C4	3.6494	2.3362	1.4005		1.4643	2.6215	4.4679	3.9578	3.9578	2.5899	2.5899	1.1046	1.1046
C5	4.7145	3.6236	2.3404	1.4643		1.1576	5.6636	4.8432	4.8432	3.9396	3.9396	2.0916	2.0916
N6	5.7026	4.7259	3.3754	2.6215	1.1576		6.7013	5.7366	5.7366	5.0581	5.0581	3.1396	3.1396
H7	1.0967	2.1453	3.3310	4.4679	5.6636	6.7013		1.7799	1.7799	2.4957	2.4957	4.6948	4.6948
H8	1.0959	2.1559	2.6463	3.9578	4.8432	5.7366	1.7799		1.7796	3.0783	2.5108	4.5652	4.2035
H9	1.0959	2.1559	2.6463	3.9578	4.8432	5.7366	1.7799	1.7796		2.5108	3.0783	4.2035	4.5652
H10	2.1647	1.1043	2.0696	2.5899	3.9396	5.0581	2.4957	3.0783	2.5108		1.7822	2.3904	2.9817
H11	2.1647	1.1043	2.0696	2.5899	3.9396	5.0581	2.4957	2.5108	3.0783	1.7822		2.9817	2.3904
H12	4.0096	2.6270	2.0788	1.1046	2.0916	3.1396	4.6948	4.5652	4.2035	2.3904	2.9817		1.7823
H13	4.0096	2.6270	2.0788	1.1046	2.0916	3.1396	4.6948	4.2035	4.5652	2.9817	2.3904	1.7823

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	108.507	C1	C2	H10	110.874
C1	C2	H11	110.874	C2	C1	H7	109.791
C2	C1	H8	110.680	C2	C1	H9	110.680
C2	O3	C4	111.819	O3	C2	H10	109.484
O3	C2	H11	109.484	O3	C4	C5	109.541
O3	C4	H12	111.611	O3	C4	H13	111.611
C4	C5	N6	178.057	C5	C4	H12	108.197
C5	C4	H13	108.197	H7	C1	H8	108.533
H7	C1	H9	108.533	H8	C1	H9	108.564
H10	C2	H11	107.601	H12	C4	H13	107.558

All results from a given calculation for C₄H₇NO (Ethoxyacetonitrile)

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for C4H7NO (Ethoxyacetonitrile)

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₄H₇NO (Ethoxyacetonitrile)