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	hartrees
Energy at 0K	-284.927168
Energy at 298.15K	-284.935056
HF Energy	-284.927168
Nuclear repulsion energy	214.690186

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3172	3012	14.49
2	A'	3093	2937	8.71
3	A'	3024	2871	47.26
4	A'	3018	2866	9.42
5	A'	2391	2270	0.09
6	A'	1591	1511	5.08
7	A'	1571	1492	3.08
8	A'	1563	1485	10.25
9	A'	1468	1394	6.46
10	A'	1463	1389	11.96
11	A'	1389	1319	45.90
12	A'	1168	1109	51.61
13	A'	1113	1057	115.78
14	A'	1028	976	7.21
15	A'	971	922	11.60
16	A'	899	853	5.55
17	A'	601	570	0.73
18	A'	416	395	1.57
19	A'	310	294	1.86
20	A'	133	126	2.06
21	A"	3179	3019	15.90
22	A"	3059	2905	36.51
23	A"	3046	2893	32.96
24	A"	1550	1472	8.95
25	A"	1330	1263	0.04
26	A"	1287	1222	0.77
27	A"	1198	1137	8.91
28	A"	1063	1010	0.39
29	A"	869	825	2.64
30	A"	466	443	0.06
31	A"	236	224	0.59
32	A"	114	108	7.75
33	A"	77	73	0.70

Atom	x (Å)	y (Å)	z (Å)
C1	-0.978	2.526	0.000
C2	-1.291	1.038	0.000
O3	0.000	0.359	0.000
C4	-0.167	-1.077	0.000
C5	1.159	-1.676	0.000
N6	2.218	-2.151	0.000
H7	-1.902	3.112	0.000
H8	-0.392	2.777	0.887
H9	-0.392	2.777	-0.887
H10	-1.871	0.757	-0.891
H11	-1.871	0.757	0.891
H12	-0.718	-1.424	-0.888
H13	-0.718	-1.424	0.888

	C1	C2	O3	C4	C5	N6	H7	H8	H9	H10	H11	H12	H13
C1		1.5207	2.3779	3.6935	4.7143	5.6652	1.0935	1.0925	1.0925	2.1728	2.1728	4.0571	4.0571
C2	1.5207		1.4586	2.3951	3.6560	4.7417	2.1623	2.1493	2.1493	1.0997	1.0997	2.6792	2.6792
O3	2.3779	1.4586		1.4458	2.3416	3.3496	3.3462	2.6055	2.6055	2.1102	2.1102	2.1171	2.1171
C4	3.6935	2.3951	1.4458		1.4551	2.6160	4.5342	3.9614	3.9614	2.6572	2.6572	1.1009	1.1009
C5	4.7143	3.6560	2.3416	1.4551		1.1609	5.6826	4.7980	4.7980	3.9866	3.9866	2.0914	2.0914
N6	5.6652	4.7417	3.3496	2.6160	1.1609		6.6839	5.6469	5.6469	5.0962	5.0962	3.1521	3.1521
H7	1.0935	2.1623	3.3462	4.5342	5.6826	6.6839		1.7827	1.7827	2.5184	2.5184	4.7715	4.7715
H8	1.0925	2.1493	2.6055	3.9614	4.7980	5.6469	1.7827		1.7741	3.0708	2.5037	4.5723	4.2136
H9	1.0925	2.1493	2.6055	3.9614	4.7980	5.6469	1.7827	1.7741		2.5037	3.0708	4.2136	4.5723
H10	2.1728	1.0997	2.1102	2.6572	3.9866	5.0962	2.5184	3.0708	2.5037		1.7821	2.4671	3.0417
H11	2.1728	1.0997	2.1102	2.6572	3.9866	5.0962	2.5184	2.5037	3.0708	1.7821		3.0417	2.4671
H12	4.0571	2.6792	2.1171	1.1009	2.0914	3.1521	4.7715	4.5723	4.2136	2.4671	3.0417		1.7763
H13	4.0571	2.6792	2.1171	1.1009	2.0914	3.1521	4.7715	4.2136	4.5723	3.0417	2.4671	1.7763

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	105.887	C1	C2	H10	111.008
C1	C2	H11	111.008	C2	C1	H7	110.547
C2	C1	H8	109.578	C2	C1	H9	109.578
C2	O3	C4	111.104	O3	C2	H10	110.356
O3	C2	H11	110.356	O3	C4	C5	107.648
O3	C4	H12	111.757	O3	C4	H13	111.757
C4	C5	N6	179.880	C5	C4	H12	109.031
C5	C4	H13	109.031	H7	C1	H8	109.269
H7	C1	H9	109.269	H8	C1	H9	108.568
H10	C2	H11	108.237	H12	C4	H13	107.565

All results from a given calculation for C₄H₇NO (Ethoxyacetonitrile)

using model chemistry: mPW1PW91/3-21G*

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: mPW1PW91/3-21G*

States and conformations

All results from a given calculation for C₄H₇NO (Ethoxyacetonitrile)