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	hartrees
Energy at 0K	-286.233633
Energy at 298.15K	-286.241260
HF Energy	-286.233633
Nuclear repulsion energy	214.592794

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3075	3057	13.88
2	A'	2986	2968	12.82
3	A'	2883	2866	71.22
4	A'	2873	2856	16.87
5	A'	2286	2272	0.40
6	A'	1452	1444	3.88
7	A'	1425	1417	1.38
8	A'	1413	1405	6.63
9	A'	1377	1369	11.11
10	A'	1335	1327	10.17
11	A'	1306	1298	56.57
12	A'	1124	1118	208.70
13	A'	1107	1101	20.52
14	A'	1028	1022	20.82
15	A'	937	931	2.34
16	A'	876	871	6.94
17	A'	540	537	0.54
18	A'	411	408	0.90
19	A'	290	288	1.37
20	A'	127	127	2.71
21	A"	3075	3057	15.99
22	A"	2913	2896	33.02
23	A"	2897	2880	58.60
24	A"	1403	1395	6.83
25	A"	1238	1230	1.77
26	A"	1188	1181	4.15
27	A"	1130	1123	6.82
28	A"	976	971	0.69
29	A"	797	792	1.15
30	A"	364	362	0.55
31	A"	244	243	0.31
32	A"	109	109	4.99
33	A"	73	73	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	-1.032	2.522	0.000
C2	-1.272	1.023	0.000
O3	0.000	0.370	0.000
C4	-0.143	-1.035	0.000
C5	1.184	-1.665	0.000
N6	2.231	-2.194	0.000
H7	-1.997	3.065	0.000
H8	-0.458	2.825	0.898
H9	-0.458	2.825	-0.898
H10	-1.861	0.711	-0.899
H11	-1.861	0.711	0.899
H12	-0.704	-1.401	-0.898
H13	-0.704	-1.401	0.898

	C1	C2	O3	C4	C5	N6	H7	H8	H9	H10	H11	H12	H13
C1		1.5177	2.3866	3.6664	4.7368	5.7351	1.1079	1.1079	1.1079	2.1846	2.1846	4.0370	4.0370
C2	1.5177		1.4298	2.3476	3.6410	4.7565	2.1674	2.1712	2.1712	1.1191	1.1191	2.6461	2.6461
O3	2.3866	1.4298		1.4124	2.3540	3.3991	3.3550	2.6536	2.6536	2.0949	2.0949	2.1063	2.1063
C4	3.6664	2.3476	1.4124		1.4691	2.6422	4.5005	3.9754	3.9754	2.6097	2.6097	1.1201	1.1201
C5	4.7368	3.6410	2.3540	1.4691		1.1733	5.7006	4.8636	4.8636	3.9659	3.9659	2.1080	2.1080
N6	5.7351	4.7565	3.3991	2.6422	1.1733		6.7489	5.7643	5.7643	5.0990	5.0990	3.1709	3.1709
H7	1.1079	2.1674	3.3550	4.5005	5.7006	6.7489		1.7984	1.7984	2.5234	2.5234	4.7352	4.7352
H8	1.1079	2.1712	2.6536	3.9754	4.8636	5.7643	1.7984		1.7953	3.1085	2.5368	4.5974	4.2323
H9	1.1079	2.1712	2.6536	3.9754	4.8636	5.7643	1.7984	1.7953		2.5368	3.1085	4.2323	4.5974
H10	2.1846	1.1191	2.0949	2.6097	3.9659	5.0990	2.5234	3.1085	2.5368		1.7978	2.4079	3.0044
H11	2.1846	1.1191	2.0949	2.6097	3.9659	5.0990	2.5234	2.5368	3.1085	1.7978		3.0044	2.4079
H12	4.0370	2.6461	2.1063	1.1201	2.1080	3.1709	4.7352	4.5974	4.2323	2.4079	3.0044		1.7957
H13	4.0370	2.6461	2.1063	1.1201	2.1080	3.1709	4.7352	4.2323	4.5974	3.0044	2.4079	1.7957

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	108.099	C1	C2	H10	110.990
C1	C2	H11	110.990	C2	C1	H7	110.297
C2	C1	H8	110.601	C2	C1	H9	110.601
C2	O3	C4	111.374	O3	C2	H10	109.945
O3	C2	H11	109.945	O3	C4	C5	109.544
O3	C4	H12	112.032	O3	C4	H13	112.032
C4	C5	N6	178.512	C5	C4	H12	108.254
C5	C4	H13	108.254	H7	C1	H8	108.515
H7	C1	H9	108.515	H8	C1	H9	108.239
H10	C2	H11	106.877	H12	C4	H13	106.564

All results from a given calculation for C₄H₇NO (Ethoxyacetonitrile)

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

States and conformations

All results from a given calculation for C₄H₇NO (Ethoxyacetonitrile)