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	hartrees
Energy at 0K	-286.481497
Energy at 298.15K	-286.489260
HF Energy	-286.481497
Nuclear repulsion energy	215.985012

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3150	3039	15.52
2	A'	3058	2951	13.47
3	A'	2977	2873	60.55
4	A'	2969	2865	20.32
5	A'	2381	2298	0.87
6	A'	1503	1450	4.67
7	A'	1473	1422	1.96
8	A'	1466	1415	5.85
9	A'	1432	1382	8.82
10	A'	1384	1336	20.75
11	A'	1358	1311	58.61
12	A'	1182	1140	218.52
13	A'	1147	1107	18.85
14	A'	1065	1028	19.42
15	A'	964	930	4.71
16	A'	908	876	5.43
17	A'	560	540	0.77
18	A'	421	406	1.10
19	A'	299	289	1.73
20	A'	131	127	3.00
21	A"	3152	3041	16.85
22	A"	3012	2907	4.63
23	A"	3004	2899	77.78
24	A"	1451	1400	7.01
25	A"	1286	1241	2.32
26	A"	1238	1195	4.06
27	A"	1170	1129	7.28
28	A"	1015	979	0.87
29	A"	821	793	1.05
30	A"	377	364	1.00
31	A"	248	239	0.37
32	A"	110	107	5.81
33	A"	74	71	0.05

Atom	x (Å)	y (Å)	z (Å)
C1	-0.956	2.535	0.000
C2	-1.240	1.050	0.000
O3	0.000	0.360	0.000
C4	-0.172	-1.029	0.000
C5	1.140	-1.684	0.000
N6	2.163	-2.231	0.000
H7	-1.898	3.104	0.000
H8	-0.376	2.818	0.892
H9	-0.376	2.818	-0.892
H10	-1.833	0.762	-0.892
H11	-1.833	0.762	0.892
H12	-0.732	-1.380	-0.892
H13	-0.732	-1.380	0.892

	C1	C2	O3	C4	C5	N6	H7	H8	H9	H10	H11	H12	H13
C1		1.5116	2.3756	3.6495	4.7103	5.6958	1.1003	1.1001	1.1001	2.1703	2.1703	4.0215	4.0215
C2	1.5116		1.4189	2.3378	3.6244	4.7273	2.1561	2.1597	2.1597	1.1097	1.1097	2.6381	2.6381
O3	2.3756	1.4189		1.4000	2.3400	3.3754	3.3359	2.6415	2.6415	2.0777	2.0777	2.0877	2.0877
C4	3.6495	2.3378	1.4000		1.4658	2.6263	4.4787	3.9545	3.9545	2.6005	2.6005	1.1098	1.1098
C5	4.7103	3.6244	2.3400	1.4658		1.1607	5.6695	4.8330	4.8330	3.9512	3.9512	2.0952	2.0952
N6	5.6958	4.7273	3.3754	2.6263	1.1607		6.7044	5.7215	5.7215	5.0717	5.0717	3.1466	3.1466
H7	1.1003	2.1561	3.3359	4.4787	5.6695	6.7044		1.7862	1.7862	2.5069	2.5069	4.7177	4.7177
H8	1.1001	2.1597	2.6415	3.9545	4.8330	5.7215	1.7862		1.7830	3.0873	2.5198	4.5748	4.2129
H9	1.1001	2.1597	2.6415	3.9545	4.8330	5.7215	1.7862	1.7830		2.5198	3.0873	4.2129	4.5748
H10	2.1703	1.1097	2.0777	2.6005	3.9512	5.0717	2.5069	3.0873	2.5198		1.7846	2.4081	2.9970
H11	2.1703	1.1097	2.0777	2.6005	3.9512	5.0717	2.5069	2.5198	3.0873	1.7846		2.9970	2.4081
H12	4.0215	2.6381	2.0877	1.1098	2.0952	3.1466	4.7177	4.5748	4.2129	2.4081	2.9970		1.7836
H13	4.0215	2.6381	2.0877	1.1098	2.0952	3.1466	4.7177	4.2129	4.5748	2.9970	2.4081	1.7836

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	108.283	C1	C2	H10	110.850
C1	C2	H11	110.850	C2	C1	H7	110.285
C2	C1	H8	110.581	C2	C1	H9	110.581
C2	O3	C4	112.059	O3	C2	H10	109.907
O3	C2	H11	109.907	O3	C4	C5	109.457
O3	C4	H12	112.054	O3	C4	H13	112.054
C4	C5	N6	178.382	C5	C4	H12	108.082
C5	C4	H13	108.082	H7	C1	H8	108.532
H7	C1	H9	108.532	H8	C1	H9	108.261
H10	C2	H11	107.045	H12	C4	H13	106.945

All results from a given calculation for C₄H₇NO (Ethoxyacetonitrile)

using model chemistry: B3PW91/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: B3PW91/cc-pVDZ

States and conformations

All results from a given calculation for C₄H₇NO (Ethoxyacetonitrile)