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	hartrees
Energy at 0K	-286.303541
Energy at 298.15K	-286.311375
HF Energy	-286.303541
Nuclear repulsion energy	217.051548

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3149	3019	23.51
2	A'	3069	2942	15.15
3	A'	3003	2879	57.64
4	A'	2993	2869	29.48
5	A'	2402	2302	0.69
6	A'	1545	1481	6.03
7	A'	1516	1453	0.73
8	A'	1510	1448	9.21
9	A'	1465	1404	7.26
10	A'	1418	1359	34.51
11	A'	1395	1337	40.26
12	A'	1194	1145	218.91
13	A'	1168	1119	20.97
14	A'	1076	1031	20.04
15	A'	973	933	6.74
16	A'	918	880	4.74
17	A'	570	546	1.09
18	A'	426	409	1.27
19	A'	305	292	1.86
20	A'	134	128	3.34
21	A"	3153	3022	26.14
22	A"	3031	2905	0.20
23	A"	3024	2898	84.87
24	A"	1496	1434	9.19
25	A"	1321	1266	3.42
26	A"	1279	1226	3.90
27	A"	1196	1147	7.55
28	A"	1040	996	1.17
29	A"	830	795	0.74
30	A"	385	369	1.34
31	A"	251	241	0.37
32	A"	117	112	6.57
33	A"	77	74	0.05

Atom	x (Å)	y (Å)	z (Å)
C1	-0.973	2.518	0.000
C2	-1.242	1.035	0.000
O3	0.000	0.360	0.000
C4	-0.162	-1.026	0.000
C5	1.148	-1.671	0.000
N6	2.167	-2.206	0.000
H7	-1.912	3.077	0.000
H8	-0.400	2.804	0.885
H9	-0.400	2.804	-0.885
H10	-1.825	0.742	-0.887
H11	-1.825	0.742	0.887
H12	-0.717	-1.372	-0.886
H13	-0.717	-1.372	0.886

	C1	C2	O3	C4	C5	N6	H7	H8	H9	H10	H11	H12	H13
C1		1.5071	2.3673	3.6358	4.6949	5.6721	1.0928	1.0921	1.0921	2.1606	2.1606	3.9976	3.9976
C2	1.5071		1.4140	2.3274	3.6104	4.7039	2.1487	2.1495	2.1495	1.1013	1.1013	2.6180	2.6180
O3	2.3673	1.4140		1.3953	2.3325	3.3583	3.3224	2.6299	2.6299	2.0651	2.0651	2.0730	2.0730
C4	3.6358	2.3274	1.3953		1.4597	2.6104	4.4607	3.9381	3.9381	2.5847	2.5847	1.1014	1.1014
C5	4.6949	3.6104	2.3325	1.4597		1.1508	5.6482	4.8166	4.8166	3.9304	3.9304	2.0864	2.0864
N6	5.6721	4.7039	3.3583	2.6104	1.1508		6.6742	5.6982	5.6982	5.0412	5.0412	3.1301	3.1301
H7	1.0928	2.1487	3.3224	4.4607	5.6482	6.6742		1.7729	1.7729	2.4993	2.4993	4.6907	4.6907
H8	1.0921	2.1495	2.6299	3.9381	4.8166	5.6982	1.7729		1.7697	3.0696	2.5065	4.5466	4.1875
H9	1.0921	2.1495	2.6299	3.9381	4.8166	5.6982	1.7729	1.7697		2.5065	3.0696	4.1875	4.5466
H10	2.1606	1.1013	2.0651	2.5847	3.9304	5.0412	2.4993	3.0696	2.5065		1.7743	2.3866	2.9733
H11	2.1606	1.1013	2.0651	2.5847	3.9304	5.0412	2.4993	2.5065	3.0696	1.7743		2.9733	2.3866
H12	3.9976	2.6180	2.0730	1.1014	2.0864	3.1301	4.6907	4.5466	4.1875	2.3866	2.9733		1.7723
H13	3.9976	2.6180	2.0730	1.1014	2.0864	3.1301	4.6907	4.1875	4.5466	2.9733	2.3866	1.7723

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	108.230	C1	C2	H10	110.892
C1	C2	H11	110.892	C2	C1	H7	110.457
C2	C1	H8	110.565	C2	C1	H9	110.565
C2	O3	C4	111.876	O3	C2	H10	109.751
O3	C2	H11	109.751	O3	C4	C5	109.543
O3	C4	H12	111.720	O3	C4	H13	111.720
C4	C5	N6	178.476	C5	C4	H12	108.293
C5	C4	H13	108.293	H7	C1	H8	108.473
H7	C1	H9	108.473	H8	C1	H9	108.232
H10	C2	H11	107.323	H12	C4	H13	107.140

All results from a given calculation for C₄H₇NO (Ethoxyacetonitrile)

using model chemistry: PBE1PBE/6-311G*

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: PBE1PBE/6-311G*

States and conformations

All results from a given calculation for C₄H₇NO (Ethoxyacetonitrile)