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	hartrees
Energy at 0K	-286.580454
Energy at 298.15K	-286.588249
HF Energy	-286.580454
Nuclear repulsion energy	216.844371

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3151	3009	20.08
2	A'	3068	2930	13.12
3	A'	3001	2866	47.57
4	A'	2992	2857	33.29
5	A'	2420	2311	0.79
6	A'	1536	1467	6.20
7	A'	1508	1440	0.47
8	A'	1505	1437	8.40
9	A'	1465	1399	7.16
10	A'	1423	1359	20.92
11	A'	1398	1336	50.30
12	A'	1190	1136	216.95
13	A'	1166	1113	22.65
14	A'	1069	1021	19.56
15	A'	968	924	10.34
16	A'	917	876	4.33
17	A'	567	542	0.86
18	A'	429	410	1.46
19	A'	307	293	1.75
20	A'	135	129	3.55
21	A"	3152	3010	21.03
22	A"	3033	2897	0.27
23	A"	3025	2889	68.95
24	A"	1491	1424	7.73
25	A"	1321	1262	3.67
26	A"	1273	1216	2.88
27	A"	1193	1139	6.57
28	A"	1038	992	1.30
29	A"	834	796	0.62
30	A"	371	355	1.31
31	A"	247	236	0.34
32	A"	114	108	7.12
33	A"	59	57	0.16

Atom	x (Å)	y (Å)	z (Å)
C1	-0.906	2.546	0.000
C2	-1.220	1.068	0.000
O3	0.000	0.353	0.000
C4	-0.191	-1.028	0.000
C5	1.113	-1.700	0.000
N6	2.117	-2.251	0.000
H7	-1.831	3.126	0.000
H8	-0.328	2.812	0.885
H9	-0.328	2.812	-0.885
H10	-1.811	0.800	-0.887
H11	-1.811	0.800	0.887
H12	-0.743	-1.368	-0.887
H13	-0.743	-1.368	0.887

	C1	C2	O3	C4	C5	N6	H7	H8	H9	H10	H11	H12	H13
C1		1.5115	2.3735	3.6450	4.7019	5.6708	1.0910	1.0901	1.0901	2.1575	2.1575	4.0175	4.0175
C2	1.5115		1.4138	2.3343	3.6194	4.7063	2.1467	2.1497	2.1497	1.0990	1.0990	2.6363	2.6363
O3	2.3735	1.4138		1.3937	2.3349	3.3560	3.3228	2.6343	2.6343	2.0653	2.0653	2.0741	2.0741
C4	3.6450	2.3343	1.3937		1.4669	2.6125	4.4653	3.9430	3.9430	2.5981	2.5981	1.0991	1.0991
C5	4.7019	3.6194	2.3349	1.4669		1.1459	5.6525	4.8186	4.8186	3.9474	3.9474	2.0833	2.0833
N6	5.6708	4.7063	3.3560	2.6125	1.1459		6.6706	5.6921	5.6921	5.0522	5.0522	3.1220	3.1220
H7	1.0910	2.1467	3.3228	4.4653	5.6525	6.6706		1.7719	1.7719	2.4892	2.4892	4.7083	4.7083
H8	1.0901	2.1497	2.6343	3.9430	4.8186	5.6921	1.7719		1.7704	3.0639	2.4993	4.5598	4.2011
H9	1.0901	2.1497	2.6343	3.9430	4.8186	5.6921	1.7719	1.7704		2.4993	3.0639	4.2011	4.5598
H10	2.1575	1.0990	2.0653	2.5981	3.9474	5.0522	2.4892	3.0639	2.4993		1.7740	2.4171	2.9985
H11	2.1575	1.0990	2.0653	2.5981	3.9474	5.0522	2.4892	2.4993	3.0639	1.7740		2.9985	2.4171
H12	4.0175	2.6363	2.0741	1.0991	2.0833	3.1220	4.7083	4.5598	4.2011	2.4171	2.9985		1.7749
H13	4.0175	2.6363	2.0741	1.0991	2.0833	3.1220	4.7083	4.2011	4.5598	2.9985	2.4171	1.7749

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	108.414	C1	C2	H10	110.480
C1	C2	H11	110.480	C2	C1	H7	110.104
C2	C1	H8	110.389	C2	C1	H9	110.389
C2	O3	C4	112.496	O3	C2	H10	109.921
O3	C2	H11	109.921	O3	C4	C5	109.390
O3	C4	H12	112.079	O3	C4	H13	112.079
C4	C5	N6	178.524	C5	C4	H12	107.703
C5	C4	H13	107.703	H7	C1	H8	108.659
H7	C1	H9	108.659	H8	C1	H9	108.589
H10	C2	H11	107.626	H12	C4	H13	107.695

All results from a given calculation for C₄H₇NO (Ethoxyacetonitrile)

using model chemistry: wB97X-D/TZVP

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	-0.343
2	C	-0.084
3	O	-0.224
4	C	-0.144
5	C	0.046
6	N	-0.113
7	H	0.118
8	H	0.132
9	H	0.132
10	H	0.102
11	H	0.102
12	H	0.138
13	H	0.138

	x	y	z	Total
	-4.663	1.579	0.000	4.923
CHELPG
AIM
ESP

	x	y	z
x	8.852	-1.704	0.000
y	-1.704	8.791	0.000
z	0.000	0.000	6.466

<r²>	230.185
(<r²>)^1/2	15.172

All results from a given calculation for C4H7NO (Ethoxyacetonitrile)

using model chemistry: wB97X-D/TZVP

States and conformations

All results from a given calculation for C₄H₇NO (Ethoxyacetonitrile)