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	hartrees
Energy at 0K	-286.277507
Energy at 298.15K	-286.285297
HF Energy	-286.277507
Nuclear repulsion energy	216.253421

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3157	3036	16.41
2	A'	3068	2950	12.53
3	A'	3001	2886	59.53
4	A'	2994	2879	20.66
5	A'	2388	2296	1.04
6	A'	1500	1442	5.83
7	A'	1473	1416	2.60
8	A'	1465	1408	5.06
9	A'	1431	1376	7.92
10	A'	1384	1331	21.36
11	A'	1356	1304	40.76
12	A'	1185	1140	213.01
13	A'	1152	1108	18.59
14	A'	1077	1036	20.20
15	A'	968	930	3.87
16	A'	909	874	4.95
17	A'	558	537	0.95
18	A'	423	407	1.05
19	A'	300	289	2.32
20	A'	132	127	3.59
21	A"	3161	3040	18.72
22	A"	3039	2922	2.50
23	A"	3032	2916	56.87
24	A"	1454	1399	7.24
25	A"	1291	1241	2.51
26	A"	1244	1197	3.31
27	A"	1171	1126	5.58
28	A"	1014	975	0.73
29	A"	817	786	0.90
30	A"	370	356	1.55
31	A"	244	234	0.17
32	A"	117	112	6.39
33	A"	79	76	0.04

Atom	x (Å)	y (Å)	z (Å)
C1	-1.018	2.513	0.000
C2	-1.258	1.023	0.000
O3	0.000	0.365	0.000
C4	-0.146	-1.028	0.000
C5	1.175	-1.659	0.000
N6	2.203	-2.193	0.000
H7	-1.978	3.044	0.000
H8	-0.452	2.814	0.891
H9	-0.452	2.814	-0.891
H10	-1.834	0.716	-0.892
H11	-1.834	0.716	0.892
H12	-0.697	-1.380	-0.892
H13	-0.697	-1.380	0.892

	C1	C2	O3	C4	C5	N6	H7	H8	H9	H10	H11	H12	H13
C1		1.5088	2.3770	3.6463	4.7129	5.7026	1.0979	1.0972	1.0972	2.1655	2.1655	4.0061	4.0061
C2	1.5088		1.4195	2.3328	3.6209	4.7244	2.1459	2.1561	2.1561	1.1057	1.1057	2.6236	2.6236
O3	2.3770	1.4195		1.4000	2.3400	3.3758	3.3309	2.6453	2.6453	2.0700	2.0700	2.0794	2.0794
C4	3.6463	2.3328	1.4000		1.4639	2.6221	4.4655	3.9556	3.9556	2.5865	2.5865	1.1061	1.1061
C5	4.7129	3.6209	2.3400	1.4639		1.1585	5.6626	4.8425	4.8425	3.9365	3.9365	2.0924	2.0924
N6	5.7026	4.7244	3.3758	2.6221	1.1585		6.7020	5.7373	5.7373	5.0560	5.0560	3.1413	3.1413
H7	1.0979	2.1459	3.3309	4.4655	5.6626	6.7020		1.7818	1.7818	2.4971	2.4971	4.6914	4.6914
H8	1.0972	2.1561	2.6453	3.9556	4.8425	5.7373	1.7818		1.7815	3.0802	2.5118	4.5634	4.2007
H9	1.0972	2.1561	2.6453	3.9556	4.8425	5.7373	1.7818	1.7815		2.5118	3.0802	4.2007	4.5634
H10	2.1655	1.1057	2.0700	2.5865	3.9365	5.0560	2.4971	3.0802	2.5118		1.7842	2.3849	2.9784
H11	2.1655	1.1057	2.0700	2.5865	3.9365	5.0560	2.4971	2.5118	3.0802	1.7842		2.9784	2.3849
H12	4.0061	2.6236	2.0794	1.1061	2.0924	3.1413	4.6914	4.5634	4.2007	2.3849	2.9784		1.7842
H13	4.0061	2.6236	2.0794	1.1061	2.0924	3.1413	4.6914	4.2007	4.5634	2.9784	2.3849	1.7842

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	108.496	C1	C2	H10	110.895
C1	C2	H11	110.895	C2	C1	H7	109.820
C2	C1	H8	110.668	C2	C1	H9	110.668
C2	O3	C4	111.663	O3	C2	H10	109.485
O3	C2	H11	109.485	O3	C4	C5	109.566
O3	C4	H12	111.607	O3	C4	H13	111.607
C4	C5	N6	178.080	C5	C4	H12	108.208
C5	C4	H13	108.208	H7	C1	H8	108.536
H7	C1	H9	108.536	H8	C1	H9	108.551
H10	C2	H11	107.568	H12	C4	H13	107.518

All results from a given calculation for C₄H₇NO (Ethoxyacetonitrile)

using model chemistry: PBE1PBE/aug-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: PBE1PBE/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₄H₇NO (Ethoxyacetonitrile)