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	hartrees
Energy at 0K	-286.442696
Energy at 298.15K	-286.450491
HF Energy	-286.442696
Nuclear repulsion energy	216.871738

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3180	3018	18.50
2	A'	3096	2939	12.34
3	A'	3017	2864	64.57
4	A'	3011	2858	12.08
5	A'	2419	2296	0.56
6	A'	1561	1482	3.43
7	A'	1530	1453	0.99
8	A'	1525	1448	7.78
9	A'	1471	1397	10.41
10	A'	1429	1357	19.72
11	A'	1399	1328	64.33
12	A'	1206	1145	209.04
13	A'	1169	1110	20.76
14	A'	1079	1025	17.83
15	A'	972	923	7.23
16	A'	921	874	4.07
17	A'	563	535	1.09
18	A'	424	402	1.13
19	A'	301	286	2.25
20	A'	133	126	3.28
21	A"	3185	3024	19.38
22	A"	3051	2896	17.50
23	A"	3042	2887	65.36
24	A"	1512	1435	6.41
25	A"	1318	1251	2.72
26	A"	1275	1210	3.80
27	A"	1201	1140	7.23
28	A"	1045	992	0.85
29	A"	832	790	0.89
30	A"	384	364	1.80
31	A"	249	236	0.35
32	A"	116	110	6.50
33	A"	79	75	0.04

Atom	x (Å)	y (Å)	z (Å)
C1	-0.955	2.525	0.000
C2	-1.238	1.043	0.000
O3	0.000	0.360	0.000
C4	-0.172	-1.025	0.000
C5	1.139	-1.677	0.000
N6	2.160	-2.219	0.000
H7	-1.891	3.088	0.000
H8	-0.381	2.803	0.885
H9	-0.381	2.803	-0.885
H10	-1.823	0.755	-0.886
H11	-1.823	0.755	0.886
H12	-0.729	-1.368	-0.885
H13	-0.729	-1.368	0.885

	C1	C2	O3	C4	C5	N6	H7	H8	H9	H10	H11	H12	H13
C1		1.5087	2.3664	3.6354	4.6942	5.6752	1.0920	1.0913	1.0913	2.1612	2.1612	3.9983	3.9983
C2	1.5087		1.4139	2.3266	3.6115	4.7100	2.1472	2.1488	2.1488	1.1004	1.1004	2.6179	2.6179
O3	2.3664	1.4139		1.3957	2.3330	3.3638	3.3196	2.6265	2.6265	2.0655	2.0655	2.0737	2.0737
C4	3.6354	2.3266	1.3957		1.4637	2.6195	4.4582	3.9349	3.9349	2.5849	2.5849	1.1007	1.1007
C5	4.6942	3.6115	2.3330	1.4637		1.1561	5.6463	4.8124	4.8124	3.9334	3.9334	2.0901	2.0901
N6	5.6752	4.7100	3.3638	2.6195	1.1561		6.6765	5.6975	5.6975	5.0493	5.0493	3.1391	3.1391
H7	1.0920	2.1472	3.3196	4.4582	5.6463	6.6765		1.7732	1.7732	2.4969	2.4969	4.6894	4.6894
H8	1.0913	2.1488	2.6265	3.9349	4.8124	5.6975	1.7732		1.7702	3.0681	2.5052	4.5445	4.1855
H9	1.0913	2.1488	2.6265	3.9349	4.8124	5.6975	1.7732	1.7702		2.5052	3.0681	4.1855	4.5445
H10	2.1612	1.1004	2.0655	2.5849	3.9334	5.0493	2.4969	3.0681	2.5052		1.7724	2.3882	2.9735
H11	2.1612	1.1004	2.0655	2.5849	3.9334	5.0493	2.4969	2.5052	3.0681	1.7724		2.9735	2.3882
H12	3.9983	2.6179	2.0737	1.1007	2.0901	3.1391	4.6894	4.5445	4.1855	2.3882	2.9735		1.7707
H13	3.9983	2.6179	2.0737	1.1007	2.0901	3.1391	4.6894	4.1855	4.5445	2.9735	2.3882	1.7707

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	108.088	C1	C2	H10	110.887
C1	C2	H11	110.887	C2	C1	H7	110.281
C2	C1	H8	110.440	C2	C1	H9	110.440
C2	O3	C4	111.804	O3	C2	H10	109.846
O3	C2	H11	109.846	O3	C4	C5	109.336
O3	C4	H12	111.790	O3	C4	H13	111.790
C4	C5	N6	178.412	C5	C4	H12	108.353
C5	C4	H13	108.353	H7	C1	H8	108.615
H7	C1	H9	108.615	H8	C1	H9	108.393
H10	C2	H11	107.290	H12	C4	H13	107.091

All results from a given calculation for C₄H₇NO (Ethoxyacetonitrile)

using model chemistry: B1B95/6-31G*

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: B1B95/6-31G*

States and conformations

All results from a given calculation for C₄H₇NO (Ethoxyacetonitrile)