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	hartrees
Energy at 0K	-285.791639
Energy at 298.15K	-285.799427
HF Energy	-284.850229
Nuclear repulsion energy	215.007879

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3161	3033	21.13
2	A'	3072	2947	14.82
3	A'	3021	2898	43.27
4	A'	3002	2880	34.15
5	A'	2334	2240	1.79
6	A'	1535	1473	2.30
7	A'	1506	1445	3.05
8	A'	1502	1441	2.92
9	A'	1463	1404	8.03
10	A'	1414	1357	35.21
11	A'	1388	1331	66.04
12	A'	1199	1150	188.24
13	A'	1166	1118	19.02
14	A'	1081	1037	17.31
15	A'	963	924	10.27
16	A'	916	879	4.78
17	A'	551	528	0.74
18	A'	426	409	0.98
19	A'	299	287	1.60
20	A'	132	127	3.00
21	A"	3167	3038	21.54
22	A"	3059	2935	19.24
23	A"	3042	2918	66.88
24	A"	1482	1421	5.12
25	A"	1304	1251	3.17
26	A"	1265	1214	3.81
27	A"	1195	1147	6.83
28	A"	1040	998	2.47
29	A"	826	793	0.15
30	A"	362	347	1.35
31	A"	258	248	0.50
32	A"	111	106	5.71
33	A"	74	71	0.15

Atom	x (Å)	y (Å)	z (Å)
C1	-0.955	2.542	0.000
C2	-1.247	1.049	0.000
O3	0.000	0.362	0.000
C4	-0.186	-1.032	0.000
C5	1.145	-1.688	0.000
N6	2.181	-2.234	0.000
H7	-1.899	3.116	0.000
H8	-0.372	2.816	0.896
H9	-0.372	2.816	-0.896
H10	-1.839	0.762	-0.896
H11	-1.839	0.762	0.896
H12	-0.744	-1.376	-0.896
H13	-0.744	-1.376	0.896

	C1	C2	O3	C4	C5	N6	H7	H8	H9	H10	H11	H12	H13
C1		1.5211	2.3806	3.6559	4.7232	5.7143	1.1042	1.1036	1.1036	2.1803	2.1803	4.0251	4.0251
C2	1.5211		1.4238	2.3357	3.6354	4.7469	2.1671	2.1657	2.1657	1.1119	1.1119	2.6341	2.6341
O3	2.3806	1.4238		1.4060	2.3481	3.3907	3.3454	2.6393	2.6393	2.0843	2.0843	2.0923	2.0923
C4	3.6559	2.3357	1.4060		1.4848	2.6555	4.4874	3.9554	3.9554	2.5981	2.5981	1.1105	1.1105
C5	4.7232	3.6354	2.3481	1.4848		1.1710	5.6874	4.8368	4.8368	3.9636	3.9636	2.1147	2.1147
N6	5.7143	4.7469	3.3907	2.6555	1.1710		6.7285	5.7297	5.7297	5.0931	5.0931	3.1780	3.1780
H7	1.1042	2.1671	3.3454	4.4874	5.6874	6.7285		1.7955	1.7955	2.5198	2.5198	4.7239	4.7239
H8	1.1036	2.1657	2.6393	3.9554	4.8368	5.7297	1.7955		1.7911	3.0958	2.5247	4.5746	4.2091
H9	1.1036	2.1657	2.6393	3.9554	4.8368	5.7297	1.7955	1.7911		2.5247	3.0958	4.2091	4.5746
H10	2.1803	1.1119	2.0843	2.5981	3.9636	5.0931	2.5198	3.0958	2.5247		1.7923	2.4017	2.9968
H11	2.1803	1.1119	2.0843	2.5981	3.9636	5.0931	2.5198	2.5247	3.0958	1.7923		2.9968	2.4017
H12	4.0251	2.6341	2.0923	1.1105	2.1147	3.1780	4.7239	4.5746	4.2091	2.4017	2.9968		1.7924
H13	4.0251	2.6341	2.0923	1.1105	2.1147	3.1780	4.7239	4.2091	4.5746	2.9968	2.4017	1.7924

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	107.834	C1	C2	H10	110.846
C1	C2	H11	110.846	C2	C1	H7	110.266
C2	C1	H8	110.192	C2	C1	H9	110.192
C2	O3	C4	111.255	O3	C2	H10	109.959
O3	C2	H11	109.959	O3	C4	C5	108.610
O3	C4	H12	111.961	O3	C4	H13	111.961
C4	C5	N6	178.432	C5	C4	H12	108.283
C5	C4	H13	108.283	H7	C1	H8	108.829
H7	C1	H9	108.829	H8	C1	H9	108.489
H10	C2	H11	107.405	H12	C4	H13	107.620

All results from a given calculation for C₄H₇NO (Ethoxyacetonitrile)

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

States and conformations

All results from a given calculation for C₄H₇NO (Ethoxyacetonitrile)