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	hartrees
Energy at 0K	-286.345568
Energy at 298.15K	-286.353379
HF Energy	-286.345568
Nuclear repulsion energy	217.088508

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3138	3017	15.49
2	A'	3060	2942	11.66
3	A'	2990	2875	49.16
4	A'	2982	2867	27.14
5	A'	2392	2300	1.14
6	A'	1518	1460	6.18
7	A'	1493	1435	1.36
8	A'	1485	1428	6.39
9	A'	1443	1388	7.16
10	A'	1401	1347	16.57
11	A'	1376	1323	43.41
12	A'	1185	1140	219.38
13	A'	1157	1112	19.02
14	A'	1071	1030	18.87
15	A'	966	928	4.77
16	A'	910	875	4.59
17	A'	565	543	1.21
18	A'	423	406	1.09
19	A'	303	291	2.48
20	A'	133	128	3.58
21	A"	3142	3021	17.63
22	A"	3018	2902	1.01
23	A"	3011	2895	55.77
24	A"	1475	1418	7.41
25	A"	1302	1252	2.43
26	A"	1260	1212	3.42
27	A"	1181	1136	5.89
28	A"	1026	987	0.73
29	A"	821	789	0.93
30	A"	379	364	1.73
31	A"	243	233	0.20
32	A"	116	112	6.35
33	A"	78	75	0.04

Atom	x (Å)	y (Å)	z (Å)
C1	-1.019	2.506	0.000
C2	-1.254	1.018	0.000
O3	0.000	0.363	0.000
C4	-0.141	-1.025	0.000
C5	1.175	-1.655	0.000
N6	2.195	-2.184	0.000
H7	-1.974	3.034	0.000
H8	-0.457	2.807	0.885
H9	-0.457	2.807	-0.885
H10	-1.829	0.713	-0.886
H11	-1.829	0.713	0.886
H12	-0.690	-1.377	-0.886
H13	-0.690	-1.377	0.886

	C1	C2	O3	C4	C5	N6	H7	H8	H9	H10	H11	H12	H13
C1		1.5055	2.3725	3.6385	4.7036	5.6848	1.0911	1.0906	1.0906	2.1570	2.1570	3.9964	3.9964
C2	1.5055		1.4152	2.3274	3.6123	4.7062	2.1401	2.1483	2.1483	1.0995	1.0995	2.6161	2.6161
O3	2.3725	1.4152		1.3957	2.3351	3.3618	3.3211	2.6386	2.6386	2.0624	2.0624	2.0713	2.0713
C4	3.6385	2.3274	1.3957		1.4589	2.6070	4.4539	3.9455	3.9455	2.5805	2.5805	1.1000	1.1000
C5	4.7036	3.6123	2.3351	1.4589		1.1484	5.6481	4.8323	4.8323	3.9268	3.9268	2.0833	2.0833
N6	5.6848	4.7062	3.3618	2.6070	1.1484		6.6783	5.7198	5.7198	5.0367	5.0367	3.1232	3.1232
H7	1.0911	2.1401	3.3211	4.4539	5.6481	6.6783		1.7706	1.7706	2.4881	2.4881	4.6791	4.6791
H8	1.0906	2.1483	2.6386	3.9455	4.8323	5.7198	1.7706		1.7695	3.0658	2.5025	4.5492	4.1904
H9	1.0906	2.1483	2.6386	3.9455	4.8323	5.7198	1.7706	1.7695		2.5025	3.0658	4.1904	4.5492
H10	2.1570	1.0995	2.0624	2.5805	3.9268	5.0367	2.4881	3.0658	2.5025		1.7726	2.3812	2.9683
H11	2.1570	1.0995	2.0624	2.5805	3.9268	5.0367	2.4881	2.5025	3.0658	1.7726		2.9683	2.3812
H12	3.9964	2.6161	2.0713	1.1000	2.0833	3.1232	4.6791	4.5492	4.1904	2.3812	2.9683		1.7720
H13	3.9964	2.6161	2.0713	1.1000	2.0833	3.1232	4.6791	4.1904	4.5492	2.9683	2.3812	1.7720

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	108.607	C1	C2	H10	110.827
C1	C2	H11	110.827	C2	C1	H7	109.982
C2	C1	H8	110.676	C2	C1	H9	110.676
C2	O3	C4	111.788	O3	C2	H10	109.565
O3	C2	H11	109.565	O3	C4	C5	109.756
O3	C4	H12	111.640	O3	C4	H13	111.640
C4	C5	N6	178.135	C5	C4	H12	108.180
C5	C4	H13	108.180	H7	C1	H8	108.498
H7	C1	H9	108.498	H8	C1	H9	108.444
H10	C2	H11	107.435	H12	C4	H13	107.307

All results from a given calculation for C₄H₇NO (Ethoxyacetonitrile)

using model chemistry: PBE1PBE/aug-cc-pVTZ

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/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₄H₇NO (Ethoxyacetonitrile)