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	hartrees
Energy at 0K	-52.577932
Energy at 298.15K	-52.585541
HF Energy	-52.577932
Nuclear repulsion energy	116.065900

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3093	3014	38.27
2	A'	3005	2928	23.55
3	A'	2964	2889	60.02
4	A'	2949	2873	44.93
5	A'	2253	2196	0.16
6	A'	1538	1498	5.23
7	A'	1520	1481	3.37
8	A'	1509	1470	7.65
9	A'	1443	1406	11.47
10	A'	1427	1391	3.69
11	A'	1372	1337	54.05
12	A'	1140	1110	21.92
13	A'	1084	1056	171.17
14	A'	1014	988	19.71
15	A'	936	913	12.95
16	A'	865	843	10.07
17	A'	533	519	0.05
18	A'	401	390	1.72
19	A'	284	276	1.38
20	A'	126	122	2.36
21	A"	3108	3029	42.86
22	A"	3011	2935	31.45
23	A"	3002	2925	66.12
24	A"	1501	1463	8.26
25	A"	1285	1252	1.01
26	A"	1236	1205	1.66
27	A"	1172	1142	8.69
28	A"	1025	998	2.17
29	A"	830	809	1.23
30	A"	354	345	0.06
31	A"	226	220	0.64
32	A"	104	101	10.06
33	A"	64	62	0.05

Atom	x (Å)	y (Å)	z (Å)
C1	-0.907	2.607	0.000
C2	-1.269	1.117	0.000
O3	0.000	0.362	0.000
C4	-0.202	-1.083	0.000
C5	1.125	-1.747	0.000
N6	2.172	-2.296	0.000
H7	-1.820	3.218	0.000
H8	-0.318	2.857	0.889
H9	-0.318	2.857	-0.889
H10	-1.854	0.847	-0.896
H11	-1.854	0.847	0.896
H12	-0.761	-1.406	-0.894
H13	-0.761	-1.406	0.894

	C1	C2	O3	C4	C5	N6	H7	H8	H9	H10	H11	H12	H13
C1		1.5334	2.4221	3.7575	4.8054	5.7900	1.0981	1.0957	1.0957	2.1905	2.1905	4.1140	4.1140
C2	1.5334		1.4773	2.4459	3.7334	4.8469	2.1717	2.1736	2.1736	1.1036	1.1036	2.7247	2.7247
O3	2.4221	1.4773		1.4589	2.3900	3.4321	3.3869	2.6684	2.6684	2.1156	2.1156	2.1217	2.1217
C4	3.7575	2.4459	1.4589		1.4838	2.6656	4.5956	4.0415	4.0415	2.6941	2.6941	1.1029	1.1029
C5	4.8054	3.7334	2.3900	1.4838		1.1819	5.7728	4.9064	4.9064	4.0506	4.0506	2.1151	2.1151
N6	5.7900	4.8469	3.4321	2.6656	1.1819		6.8072	5.7918	5.7918	5.1854	5.1854	3.1927	3.1927
H7	1.0981	2.1717	3.3869	4.5956	5.7728	6.8072		1.7825	1.7825	2.5350	2.5350	4.8270	4.8270
H8	1.0957	2.1736	2.6684	4.0415	4.9064	5.7918	1.7825		1.7777	3.0967	2.5305	4.6423	4.2861
H9	1.0957	2.1736	2.6684	4.0415	4.9064	5.7918	1.7825	1.7777		2.5305	3.0967	4.2861	4.6423
H10	2.1905	1.1036	2.1156	2.6941	4.0506	5.1854	2.5350	3.0967	2.5305		1.7922	2.5038	3.0782
H11	2.1905	1.1036	2.1156	2.6941	4.0506	5.1854	2.5350	2.5305	3.0967	1.7922		3.0782	2.5038
H12	4.1140	2.7247	2.1217	1.1029	2.1151	3.1927	4.8270	4.6423	4.2861	2.5038	3.0782		1.7890
H13	4.1140	2.7247	2.1217	1.1029	2.1151	3.1927	4.8270	4.2861	4.6423	3.0782	2.5038	1.7890

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	107.112	C1	C2	H10	111.295
C1	C2	H11	111.295	C2	C1	H7	110.136
C2	C1	H8	110.425	C2	C1	H9	110.425
C2	O3	C4	112.815	O3	C2	H10	109.260
O3	C2	H11	109.260	O3	C4	C5	108.615
O3	C4	H12	111.070	O3	C4	H13	111.070
C4	C5	N6	178.896	C5	C4	H12	108.817
C5	C4	H13	108.817	H7	C1	H8	108.687
H7	C1	H9	108.687	H8	C1	H9	108.429
H10	C2	H11	108.579	H12	C4	H13	108.401

All results from a given calculation for C₄H₇NO (Ethoxyacetonitrile)

using model chemistry: B3LYP/CEP-121G

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-121G

States and conformations

All results from a given calculation for C₄H₇NO (Ethoxyacetonitrile)