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	hartrees
Energy at 0K	-52.562176
Energy at 298.15K	-52.569725
HF Energy	-52.562176
Nuclear repulsion energy	115.655957

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3137	3038	53.15
2	A'	3053	2956	29.46
3	A'	3007	2912	76.22
4	A'	2994	2899	53.04
5	A'	2272	2200	0.16
6	A'	1530	1482	5.82
7	A'	1511	1463	4.67
8	A'	1502	1454	6.49
9	A'	1441	1396	7.21
10	A'	1422	1377	8.94
11	A'	1372	1328	51.46
12	A'	1138	1102	23.34
13	A'	1084	1050	151.20
14	A'	1014	982	16.82
15	A'	946	916	11.95
16	A'	861	834	8.41
17	A'	531	515	0.03
18	A'	400	387	2.21
19	A'	285	276	1.72
20	A'	126	122	2.16
21	A"	3153	3053	58.49
22	A"	3057	2960	28.24
23	A"	3048	2951	86.76
24	A"	1491	1443	9.03
25	A"	1281	1240	0.30
26	A"	1231	1192	0.56
27	A"	1165	1128	9.58
28	A"	1023	991	1.26
29	A"	828	802	3.76
30	A"	359	348	0.03
31	A"	222	215	0.80
32	A"	103	100	11.57
33	A"	61	59	0.10

Atom	x (Å)	y (Å)	z (Å)
C1	-0.897	2.616	0.000
C2	-1.271	1.122	0.000
O3	0.000	0.363	0.000
C4	-0.212	-1.082	0.000
C5	1.122	-1.755	0.000
N6	2.174	-2.310	0.000
H7	-1.810	3.238	0.000
H8	-0.300	2.860	0.894
H9	-0.300	2.860	-0.894
H10	-1.859	0.852	-0.901
H11	-1.859	0.852	0.901
H12	-0.773	-1.405	-0.900
H13	-0.773	-1.405	0.900

	C1	C2	O3	C4	C5	N6	H7	H8	H9	H10	H11	H12	H13
C1		1.5402	2.4245	3.7604	4.8143	5.8044	1.1049	1.1022	1.1022	2.2023	2.2023	4.1221	4.1221
C2	1.5402		1.4800	2.4446	3.7419	4.8624	2.1837	2.1823	2.1823	1.1094	1.1094	2.7280	2.7280
O3	2.4245	1.4800		1.4606	2.3969	3.4455	3.3969	2.6688	2.6688	2.1230	2.1230	2.1294	2.1294
C4	3.7604	2.4446	1.4606		1.4949	2.6839	4.6056	4.0427	4.0427	2.6949	2.6949	1.1087	1.1087
C5	4.8143	3.7419	2.3969	1.4949		1.1892	5.7900	4.9108	4.9108	4.0615	4.0615	2.1275	2.1275
N6	5.8044	4.8624	3.4455	2.6839	1.1892		6.8299	5.8005	5.8005	5.2033	5.2033	3.2119	3.2119
H7	1.1049	2.1837	3.3969	4.6056	5.7900	6.8299		1.7948	1.7948	2.5511	2.5511	4.8416	4.8416
H8	1.1022	2.1823	2.6688	4.0427	4.9108	5.8005	1.7948		1.7884	3.1121	2.5422	4.6509	4.2909
H9	1.1022	2.1823	2.6688	4.0427	4.9108	5.8005	1.7948	1.7884		2.5422	3.1121	4.2909	4.6509
H10	2.2023	1.1094	2.1230	2.6949	4.0615	5.2033	2.5511	3.1121	2.5422		1.8017	2.5044	3.0847
H11	2.2023	1.1094	2.1230	2.6949	4.0615	5.2033	2.5511	2.5422	3.1121	1.8017		3.0847	2.5044
H12	4.1221	2.7280	2.1294	1.1087	2.1275	3.2119	4.8416	4.6509	4.2909	2.5044	3.0847		1.8001
H13	4.1221	2.7280	2.1294	1.1087	2.1275	3.2119	4.8416	4.2909	4.6509	3.0847	2.5044	1.8001

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	106.770	C1	C2	H10	111.408
C1	C2	H11	111.408	C2	C1	H7	110.205
C2	C1	H8	110.254	C2	C1	H9	110.254
C2	O3	C4	112.472	O3	C2	H10	109.311
O3	C2	H11	109.311	O3	C4	C5	108.389
O3	C4	H12	111.220	O3	C4	H13	111.220
C4	C5	N6	178.920	C5	C4	H12	108.700
C5	C4	H13	108.700	H7	C1	H8	108.818
H7	C1	H9	108.818	H8	C1	H9	108.446
H10	C2	H11	108.590	H12	C4	H13	108.549

All results from a given calculation for C₄H₇NO (Ethoxyacetonitrile)

using model chemistry: B3LYP/CEP-31G

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: B3LYP/CEP-31G

States and conformations

All results from a given calculation for C₄H₇NO (Ethoxyacetonitrile)