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	hartrees
Energy at 0K	-286.591057
Energy at 298.15K	-286.598809
HF Energy	-286.591057
Nuclear repulsion energy	215.403659

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3123	3029	19.50
2	A'	3043	2952	14.31
3	A'	2964	2875	63.48
4	A'	2954	2866	19.65
5	A'	2372	2301	0.49
6	A'	1503	1458	3.62
7	A'	1474	1430	1.23
8	A'	1469	1424	5.65
9	A'	1432	1389	8.34
10	A'	1390	1348	13.35
11	A'	1362	1321	67.16
12	A'	1159	1124	216.96
13	A'	1141	1107	22.43
14	A'	1048	1017	18.34
15	A'	956	927	7.14
16	A'	901	874	6.58
17	A'	556	539	0.81
18	A'	420	407	1.03
19	A'	299	290	1.67
20	A'	132	128	2.94
21	A"	3126	3032	21.12
22	A"	2990	2901	4.98
23	A"	2984	2895	84.86
24	A"	1453	1409	6.06
25	A"	1284	1246	2.24
26	A"	1239	1202	3.90
27	A"	1171	1136	7.15
28	A"	1018	988	1.21
29	A"	823	798	0.66
30	A"	375	364	1.05
31	A"	251	244	0.41
32	A"	109	106	5.68
33	A"	73	71	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	-0.924	2.554	0.000
C2	-1.234	1.070	0.000
O3	0.000	0.358	0.000
C4	-0.186	-1.036	0.000
C5	1.125	-1.702	0.000
N6	2.145	-2.256	0.000
H7	-1.857	3.139	0.000
H8	-0.339	2.827	0.892
H9	-0.339	2.827	-0.892
H10	-1.831	0.790	-0.893
H11	-1.831	0.790	0.893
H12	-0.751	-1.378	-0.892
H13	-0.751	-1.378	0.892

	C1	C2	O3	C4	C5	N6	H7	H8	H9	H10	H11	H12	H13
C1		1.5167	2.3828	3.6651	4.7238	5.7056	1.1013	1.1009	1.1009	2.1759	2.1759	4.0365	4.0365
C2	1.5167		1.4245	2.3518	3.6396	4.7408	2.1614	2.1641	2.1641	1.1100	1.1100	2.6502	2.6502
O3	2.3828	1.4245		1.4060	2.3471	3.3811	3.3443	2.6468	2.6468	2.0822	2.0822	2.0915	2.0915
C4	3.6651	2.3518	1.4060		1.4703	2.6307	4.4970	3.9670	3.9670	2.6143	2.6143	1.1102	1.1102
C5	4.7238	3.6396	2.3471	1.4703		1.1606	5.6860	4.8424	4.8424	3.9675	3.9675	2.1018	2.1018
N6	5.7056	4.7408	3.3811	2.6307	1.1606		6.7173	5.7269	5.7269	5.0869	5.0869	3.1541	3.1541
H7	1.1013	2.1614	3.3443	4.4970	5.6860	6.7173		1.7881	1.7881	2.5139	2.5139	4.7361	4.7361
H8	1.1009	2.1641	2.6468	3.9670	4.8424	5.7269	1.7881		1.7844	3.0922	2.5248	4.5865	4.2251
H9	1.1009	2.1641	2.6468	3.9670	4.8424	5.7269	1.7881	1.7844		2.5248	3.0922	4.2251	4.5865
H10	2.1759	1.1100	2.0822	2.6143	3.9675	5.0869	2.5139	3.0922	2.5248		1.7861	2.4222	3.0091
H11	2.1759	1.1100	2.0822	2.6143	3.9675	5.0869	2.5139	2.5248	3.0922	1.7861		3.0091	2.4222
H12	4.0365	2.6502	2.0915	1.1102	2.1018	3.1541	4.7361	4.5865	4.2251	2.4222	3.0091		1.7847
H13	4.0365	2.6502	2.0915	1.1102	2.1018	3.1541	4.7361	4.2251	4.5865	3.0091	2.4222	1.7847

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	108.180	C1	C2	H10	110.915
C1	C2	H11	110.915	C2	C1	H7	110.289
C2	C1	H8	110.530	C2	C1	H9	110.530
C2	O3	C4	112.379	O3	C2	H10	109.852
O3	C2	H11	109.852	O3	C4	C5	109.356
O3	C4	H12	111.917	O3	C4	H13	111.917
C4	C5	N6	178.461	C5	C4	H12	108.262
C5	C4	H13	108.262	H7	C1	H8	108.578
H7	C1	H9	108.578	H8	C1	H9	108.270
H10	C2	H11	107.128	H12	C4	H13	106.986

All results from a given calculation for C₄H₇NO (Ethoxyacetonitrile)

using model chemistry: B3LYPultrafine/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: B3LYPultrafine/cc-pVDZ

States and conformations

All results from a given calculation for C₄H₇NO (Ethoxyacetonitrile)