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	hartrees
Energy at 0K	-285.141954
Energy at 298.15K	-285.149679
HF Energy	-285.141954
Nuclear repulsion energy	217.901191

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3069	3041	6.37
2	A'	2982	2954	6.85
3	A'	2876	2849	51.81
4	A'	2871	2844	23.17
5	A'	2328	2306	1.45
6	A'	1446	1433	9.06
7	A'	1422	1408	1.48
8	A'	1407	1394	9.17
9	A'	1377	1365	8.79
10	A'	1335	1322	19.20
11	A'	1308	1296	27.12
12	A'	1178	1167	208.62
13	A'	1125	1114	16.23
14	A'	1063	1053	25.42
15	A'	958	949	0.73
16	A'	889	881	3.93
17	A'	552	547	1.27
18	A'	419	415	0.98
19	A'	296	293	2.41
20	A'	129	128	3.64
21	A"	3065	3037	8.12
22	A"	2907	2880	17.85
23	A"	2886	2859	35.26
24	A"	1403	1390	9.68
25	A"	1242	1230	2.18
26	A"	1199	1187	4.95
27	A"	1134	1123	6.39
28	A"	976	967	0.15
29	A"	790	783	1.84
30	A"	369	366	1.22
31	A"	239	237	0.08
32	A"	124	123	5.95
33	A"	82	81	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	-1.110	2.449	0.000
C2	-1.275	0.966	0.000
O3	0.000	0.375	0.000
C4	-0.097	-1.011	0.000
C5	1.218	-1.605	0.000
N6	2.254	-2.112	0.000
H7	-2.091	2.943	0.000
H8	-0.557	2.776	0.890
H9	-0.557	2.776	-0.890
H10	-1.841	0.625	-0.893
H11	-1.841	0.625	0.893
H12	-0.651	-1.378	-0.891
H13	-0.651	-1.378	0.891

	C1	C2	O3	C4	C5	N6	H7	H8	H9	H10	H11	H12	H13
C1		1.4916	2.3522	3.6046	4.6745	5.6670	1.0981	1.0983	1.0983	2.1580	2.1580	3.9561	3.9561
C2	1.4916		1.4057	2.3013	3.5814	4.6829	2.1383	2.1410	2.1410	1.1104	1.1104	2.5847	2.5847
O3	2.3522	1.4057		1.3890	2.3244	3.3562	3.3115	2.6203	2.6203	2.0611	2.0611	2.0720	2.0720
C4	3.6046	2.3013	1.3890		1.4430	2.5963	4.4278	3.9167	3.9167	2.5518	2.5518	1.1122	1.1122
C5	4.6745	3.5814	2.3244	1.4430		1.1536	5.6240	4.8094	4.8094	3.8889	3.8889	2.0833	2.0833
N6	5.6670	4.6829	3.3562	2.5963	1.1536		6.6653	5.7077	5.7077	5.0054	5.0054	3.1265	3.1265
H7	1.0981	2.1383	3.3115	4.4278	5.6240	6.6653		1.7818	1.7818	2.4965	2.4965	4.6410	4.6410
H8	1.0983	2.1410	2.6203	3.9167	4.8094	5.7077	1.7818		1.7806	3.0749	2.5053	4.5210	4.1552
H9	1.0983	2.1410	2.6203	3.9167	4.8094	5.7077	1.7818	1.7806		2.5053	3.0749	4.1552	4.5210
H10	2.1580	1.1104	2.0611	2.5518	3.8889	5.0054	2.4965	3.0749	2.5053		1.7851	2.3296	2.9342
H11	2.1580	1.1104	2.0611	2.5518	3.8889	5.0054	2.4965	2.5053	3.0749	1.7851		2.9342	2.3296
H12	3.9561	2.5847	2.0720	1.1122	2.0833	3.1265	4.6410	4.5210	4.1552	2.3296	2.9342		1.7828
H13	3.9561	2.5847	2.0720	1.1122	2.0833	3.1265	4.6410	4.1552	4.5210	2.9342	2.3296	1.7828

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	108.519	C1	C2	H10	111.219
C1	C2	H11	111.219	C2	C1	H7	110.396
C2	C1	H8	110.596	C2	C1	H9	110.596
C2	O3	C4	110.860	O3	C2	H10	109.436
O3	C2	H11	109.436	O3	C4	C5	110.308
O3	C4	H12	111.385	O3	C4	H13	111.385
C4	C5	N6	178.266	C5	C4	H12	108.545
C5	C4	H13	108.545	H7	C1	H8	108.437
H7	C1	H9	108.437	H8	C1	H9	108.306
H10	C2	H11	106.985	H12	C4	H13	106.535

All results from a given calculation for C₄H₇NO (Ethoxyacetonitrile)

using model chemistry: LSDA/aug-cc-pVTZ

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: LSDA/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₄H₇NO (Ethoxyacetonitrile)