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	hartrees
Energy at 0K	-286.693728
Energy at 298.15K	-286.701428
HF Energy	-286.693728
Nuclear repulsion energy	216.000980

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3109	3010	22.97
2	A'	3039	2943	15.30
3	A'	2970	2876	63.92
4	A'	2963	2869	18.72
5	A'	2343	2269	0.37
6	A'	1532	1484	3.00
7	A'	1511	1463	1.38
8	A'	1500	1453	4.89
9	A'	1440	1395	10.28
10	A'	1411	1367	4.43
11	A'	1371	1328	53.02
12	A'	1146	1110	34.83
13	A'	1122	1087	201.84
14	A'	1033	1000	17.79
15	A'	946	916	7.31
16	A'	890	862	7.19
17	A'	550	533	0.84
18	A'	409	396	1.03
19	A'	291	281	1.88
20	A'	128	124	3.28
21	A"	3116	3018	25.64
22	A"	2997	2902	4.17
23	A"	2990	2895	68.86
24	A"	1494	1447	5.87
25	A"	1296	1255	1.98
26	A"	1249	1210	3.52
27	A"	1182	1144	6.19
28	A"	1028	995	1.45
29	A"	816	790	0.58
30	A"	367	355	1.17
31	A"	236	229	0.28
32	A"	110	107	5.91
33	A"	72	70	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	-0.887	2.561	0.000
C2	-1.221	1.082	0.000
O3	0.000	0.353	0.000
C4	-0.200	-1.034	0.000
C5	1.104	-1.713	0.000
N6	2.111	-2.270	0.000
H7	-1.805	3.151	0.000
H8	-0.305	2.820	0.885
H9	-0.305	2.820	-0.885
H10	-1.814	0.818	-0.887
H11	-1.814	0.818	0.887
H12	-0.756	-1.369	-0.887
H13	-0.756	-1.369	0.887

	C1	C2	O3	C4	C5	N6	H7	H8	H9	H10	H11	H12	H13
C1		1.5158	2.3788	3.6598	4.7140	5.6852	1.0915	1.0908	1.0908	2.1645	2.1645	4.0310	4.0310
C2	1.5158		1.4216	2.3495	3.6348	4.7261	2.1498	2.1545	2.1545	1.0996	1.0996	2.6480	2.6480
O3	2.3788	1.4216		1.4017	2.3421	3.3672	3.3294	2.6382	2.6382	2.0719	2.0719	2.0801	2.0801
C4	3.6598	2.3495	1.4017		1.4695	2.6207	4.4823	3.9556	3.9556	2.6116	2.6116	1.0998	1.0998
C5	4.7140	3.6348	2.3421	1.4695		1.1515	5.6668	4.8278	4.8278	3.9623	3.9623	2.0892	2.0892
N6	5.6852	4.7261	3.3672	2.6207	1.1515		6.6874	5.7030	5.7030	5.0720	5.0720	3.1339	3.1339
H7	1.0915	2.1498	3.3294	4.4823	5.6668	6.6874		1.7732	1.7732	2.4964	2.4964	4.7243	4.7243
H8	1.0908	2.1545	2.6382	3.9556	4.8278	5.7030	1.7732		1.7709	3.0705	2.5071	4.5710	4.2132
H9	1.0908	2.1545	2.6382	3.9556	4.8278	5.7030	1.7732	1.7709		2.5071	3.0705	4.2132	4.5710
H10	2.1645	1.0996	2.0719	2.6116	3.9623	5.0720	2.4964	3.0705	2.5071		1.7744	2.4291	3.0083
H11	2.1645	1.0996	2.0719	2.6116	3.9623	5.0720	2.4964	2.5071	3.0705	1.7744		3.0083	2.4291
H12	4.0310	2.6480	2.0801	1.0998	2.0892	3.1339	4.7243	4.5710	4.2132	2.4291	3.0083		1.7748
H13	4.0310	2.6480	2.0801	1.0998	2.0892	3.1339	4.7243	4.2132	4.5710	3.0083	2.4291	1.7748

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	108.118	C1	C2	H10	110.701
C1	C2	H11	110.701	C2	C1	H7	110.012
C2	C1	H8	110.432	C2	C1	H9	110.432
C2	O3	C4	112.641	O3	C2	H10	109.871
O3	C2	H11	109.871	O3	C4	C5	109.295
O3	C4	H12	111.951	O3	C4	H13	111.951
C4	C5	N6	178.547	C5	C4	H12	107.949
C5	C4	H13	107.949	H7	C1	H8	108.689
H7	C1	H9	108.689	H8	C1	H9	108.536
H10	C2	H11	107.583	H12	C4	H13	107.585

All results from a given calculation for C₄H₇NO (Ethoxyacetonitrile)

using model chemistry: TPSSh/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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Number	Element	Mulliken
1	C	-0.209
2	C	0.065
3	O	-0.277
4	C	0.084
5	C	-0.067
6	N	-0.065
7	H	0.071
8	H	0.086
9	H	0.086
10	H	0.044
11	H	0.044
12	H	0.070
13	H	0.070

	x	y	z	Total
	-4.464	1.590	0.000	4.739
CHELPG
AIM
ESP

	x	y	z
x	9.195	-1.875	0.000
y	-1.875	9.473	0.000
z	0.000	0.000	6.623

<r²>	231.381
(<r²>)^1/2	15.211

All results from a given calculation for C4H7NO (Ethoxyacetonitrile)

using model chemistry: TPSSh/cc-pVTZ

States and conformations

All results from a given calculation for C₄H₇NO (Ethoxyacetonitrile)