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	hartrees
Energy at 0K	-286.464419
Energy at 298.15K	-286.472196
HF Energy	-286.464419
Nuclear repulsion energy	216.130360

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3155	3018	19.60
2	A'	3074	2941	13.13
3	A'	2995	2865	66.60
4	A'	2987	2858	14.19
5	A'	2390	2287	0.53
6	A'	1555	1488	3.55
7	A'	1526	1460	1.23
8	A'	1520	1454	7.95
9	A'	1466	1402	10.25
10	A'	1427	1365	15.59
11	A'	1394	1334	63.75
12	A'	1187	1135	204.56
13	A'	1162	1111	24.18
14	A'	1065	1019	17.58
15	A'	966	924	7.46
16	A'	914	874	4.18
17	A'	561	537	1.01
18	A'	424	405	1.16
19	A'	302	289	2.25
20	A'	133	127	3.25
21	A"	3161	3024	20.68
22	A"	3026	2895	19.90
23	A"	3017	2886	66.75
24	A"	1508	1443	6.61
25	A"	1314	1257	2.31
26	A"	1269	1214	3.59
27	A"	1197	1145	7.13
28	A"	1042	997	0.77
29	A"	832	796	1.00
30	A"	381	365	1.70
31	A"	249	238	0.33
32	A"	115	110	6.58
33	A"	77	74	0.03

Atom	x (Å)	y (Å)	z (Å)
C1	-0.950	2.537	0.000
C2	-1.239	1.051	0.000
O3	0.000	0.359	0.000
C4	-0.175	-1.031	0.000
C5	1.138	-1.686	0.000
N6	2.160	-2.232	0.000
H7	-1.887	3.105	0.000
H8	-0.374	2.816	0.887
H9	-0.374	2.816	-0.887
H10	-1.828	0.767	-0.888
H11	-1.828	0.767	0.888
H12	-0.734	-1.374	-0.888
H13	-0.734	-1.374	0.888

	C1	C2	O3	C4	C5	N6	H7	H8	H9	H10	H11	H12	H13
C1		1.5138	2.3760	3.6511	4.7106	5.6940	1.0950	1.0942	1.0942	2.1667	2.1667	4.0165	4.0165
C2	1.5138		1.4193	2.3382	3.6248	4.7264	2.1532	2.1564	2.1564	1.1033	1.1033	2.6316	2.6316
O3	2.3760	1.4193		1.4011	2.3401	3.3740	3.3311	2.6384	2.6384	2.0731	2.0731	2.0814	2.0814
C4	3.6511	2.3382	1.4011		1.4669	2.6263	4.4757	3.9525	3.9525	2.5987	2.5987	1.1038	1.1038
C5	4.7106	3.6248	2.3401	1.4669		1.1596	5.6651	4.8305	4.8305	3.9496	3.9496	2.0949	2.0949
N6	5.6940	4.7264	3.3740	2.6263	1.1596		6.6979	5.7177	5.7177	5.0687	5.0687	3.1468	3.1468
H7	1.0950	2.1532	3.3311	4.4757	5.6651	6.6979		1.7775	1.7775	2.5018	2.5018	4.7092	4.7092
H8	1.0942	2.1564	2.6384	3.9525	4.8305	5.7177	1.7775		1.7748	3.0770	2.5128	4.5646	4.2054
H9	1.0942	2.1564	2.6384	3.9525	4.8305	5.7177	1.7775	1.7748		2.5128	3.0770	4.2054	4.5646
H10	2.1667	1.1033	2.0731	2.5987	3.9496	5.0687	2.5018	3.0770	2.5128		1.7770	2.4042	2.9890
H11	2.1667	1.1033	2.0731	2.5987	3.9496	5.0687	2.5018	2.5128	3.0770	1.7770		2.9890	2.4042
H12	4.0165	2.6316	2.0814	1.1038	2.0949	3.1468	4.7092	4.5646	4.2054	2.4042	2.9890		1.7750
H13	4.0165	2.6316	2.0814	1.1038	2.0949	3.1468	4.7092	4.2054	4.5646	2.9890	2.4042	1.7750

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	108.160	C1	C2	H10	110.798
C1	C2	H11	110.798	C2	C1	H7	110.212
C2	C1	H8	110.523	C2	C1	H9	110.523
C2	O3	C4	111.994	O3	C2	H10	109.903
O3	C2	H11	109.903	O3	C4	C5	109.337
O3	C4	H12	111.840	O3	C4	H13	111.840
C4	C5	N6	178.383	C5	C4	H12	108.329
C5	C4	H13	108.329	H7	C1	H8	108.568
H7	C1	H9	108.568	H8	C1	H9	108.382
H10	C2	H11	107.284	H12	C4	H13	107.035

All results from a given calculation for C₄H₇NO (Ethoxyacetonitrile)

using model chemistry: B3PW91/6-31G*

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: B3PW91/6-31G*

States and conformations

All results from a given calculation for C₄H₇NO (Ethoxyacetonitrile)