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	hartrees
Energy at 0K	-285.782159
Energy at 298.15K	-285.789970
HF Energy	-284.851100
Nuclear repulsion energy	215.258260

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3173	3036	19.85
2	A'	3081	2948	13.98
3	A'	3032	2901	38.31
4	A'	3014	2883	33.75
5	A'	2371	2269	2.24
6	A'	1538	1472	2.88
7	A'	1509	1443	2.97
8	A'	1504	1439	2.96
9	A'	1469	1406	7.08
10	A'	1420	1358	43.58
11	A'	1394	1334	57.91
12	A'	1214	1161	181.66
13	A'	1172	1121	21.66
14	A'	1088	1041	15.82
15	A'	971	929	9.74
16	A'	923	883	4.07
17	A'	556	532	0.78
18	A'	429	410	0.96
19	A'	301	288	1.70
20	A'	133	127	2.99
21	A"	3178	3040	20.24
22	A"	3073	2940	18.38
23	A"	3055	2923	62.17
24	A"	1484	1420	5.16
25	A"	1310	1253	3.32
26	A"	1272	1217	3.60
27	A"	1198	1146	7.02
28	A"	1044	999	2.55
29	A"	828	792	0.17
30	A"	364	348	1.33
31	A"	259	247	0.51
32	A"	111	106	5.84
33	A"	74	70	0.18

Atom	x (Å)	y (Å)	z (Å)
C1	-0.946	2.544	0.000
C2	-1.241	1.052	0.000
O3	0.000	0.360	0.000
C4	-0.189	-1.031	0.000
C5	1.140	-1.691	0.000
N6	2.171	-2.238	0.000
H7	-1.887	3.120	0.000
H8	-0.362	2.816	0.895
H9	-0.362	2.816	-0.895
H10	-1.835	0.767	-0.896
H11	-1.835	0.767	0.896
H12	-0.747	-1.373	-0.896
H13	-0.747	-1.373	0.896

	C1	C2	O3	C4	C5	N6	H7	H8	H9	H10	H11	H12	H13
C1		1.5211	2.3794	3.6539	4.7203	5.7077	1.1037	1.1031	1.1031	2.1790	2.1790	4.0229	4.0229
C2	1.5211		1.4209	2.3335	3.6319	4.7396	2.1669	2.1655	2.1655	1.1113	1.1113	2.6317	2.6317
O3	2.3794	1.4209		1.4041	2.3466	3.3858	3.3432	2.6389	2.6389	2.0818	2.0818	2.0896	2.0896
C4	3.6539	2.3335	1.4041		1.4832	2.6502	4.4850	3.9538	3.9538	2.5971	2.5971	1.1098	1.1098
C5	4.7203	3.6319	2.3466	1.4832		1.1673	5.6839	4.8343	4.8343	3.9612	3.9612	2.1128	2.1128
N6	5.7077	4.7396	3.3858	2.6502	1.1673		6.7212	5.7237	5.7237	5.0869	5.0869	3.1727	3.1727
H7	1.1037	2.1669	3.3432	4.4850	5.6839	6.7212		1.7946	1.7946	2.5181	2.5181	4.7213	4.7213
H8	1.1031	2.1655	2.6389	3.9538	4.8343	5.7237	1.7946		1.7902	3.0944	2.5236	4.5725	4.2073
H9	1.1031	2.1655	2.6389	3.9538	4.8343	5.7237	1.7946	1.7902		2.5236	3.0944	4.2073	4.5725
H10	2.1790	1.1113	2.0818	2.5971	3.9612	5.0869	2.5181	3.0944	2.5236		1.7912	2.4007	2.9954
H11	2.1790	1.1113	2.0818	2.5971	3.9612	5.0869	2.5181	2.5236	3.0944	1.7912		2.9954	2.4007
H12	4.0229	2.6317	2.0896	1.1098	2.1128	3.1727	4.7213	4.5725	4.2073	2.4007	2.9954		1.7914
H13	4.0229	2.6317	2.0896	1.1098	2.1128	3.1727	4.7213	4.2073	4.5725	2.9954	2.4007	1.7914

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	107.904	C1	C2	H10	110.776
C1	C2	H11	110.776	C2	C1	H7	110.280
C2	C1	H8	110.204	C2	C1	H9	110.204
C2	O3	C4	111.380	O3	C2	H10	109.999
O3	C2	H11	109.999	O3	C4	C5	108.696
O3	C4	H12	111.918	O3	C4	H13	111.918
C4	C5	N6	178.474	C5	C4	H12	108.279
C5	C4	H13	108.279	H7	C1	H8	108.818
H7	C1	H9	108.818	H8	C1	H9	108.470
H10	C2	H11	107.397	H12	C4	H13	107.627

All results from a given calculation for C₄H₇NO (Ethoxyacetonitrile)

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

States and conformations

All results from a given calculation for C₄H₇NO (Ethoxyacetonitrile)