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	hartrees
Energy at 0K	-286.466139
Energy at 298.15K	-286.473748
HF Energy	-286.466139
Nuclear repulsion energy	213.685833

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3053	3028	24.33
2	A'	2986	2962	15.22
3	A'	2897	2873	73.62
4	A'	2884	2861	17.84
5	A'	2278	2260	0.15
6	A'	1519	1507	2.18
7	A'	1494	1481	1.28
8	A'	1484	1472	7.42
9	A'	1420	1408	10.73
10	A'	1394	1382	3.66
11	A'	1352	1341	73.29
12	A'	1122	1112	32.98
13	A'	1075	1066	184.54
14	A'	996	988	15.05
15	A'	926	919	8.63
16	A'	867	860	7.87
17	A'	537	532	0.94
18	A'	409	405	0.98
19	A'	291	289	1.96
20	A'	128	127	2.93
21	A"	3060	3035	26.64
22	A"	2919	2895	47.42
23	A"	2902	2879	53.88
24	A"	1477	1465	4.95
25	A"	1271	1261	1.40
26	A"	1222	1212	3.11
27	A"	1163	1153	6.09
28	A"	1015	1006	0.87
29	A"	815	809	0.67
30	A"	365	362	1.43
31	A"	242	240	0.28
32	A"	111	111	5.79
33	A"	75	75	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	-0.823	2.611	0.000
C2	-1.205	1.128	0.000
O3	0.000	0.352	0.000
C4	-0.230	-1.043	0.000
C5	1.068	-1.760	0.000
N6	2.081	-2.342	0.000
H7	-1.729	3.238	0.000
H8	-0.227	2.856	0.892
H9	-0.227	2.856	-0.892
H10	-1.818	0.884	-0.893
H11	-1.818	0.884	0.893
H12	-0.805	-1.374	-0.892
H13	-0.805	-1.374	0.892

	C1	C2	O3	C4	C5	N6	H7	H8	H9	H10	H11	H12	H13
C1		1.5310	2.4040	3.7019	4.7626	5.7415	1.1016	1.1009	1.1009	2.1840	2.1840	4.0830	4.0830
C2	1.5310		1.4330	2.3801	3.6754	4.7789	2.1741	2.1769	2.1769	1.1107	1.1107	2.6859	2.6859
O3	2.4040	1.4330		1.4142	2.3669	3.4043	3.3642	2.6681	2.6681	2.0942	2.0942	2.1028	2.1028
C4	3.7019	2.3801	1.4142		1.4832	2.6510	4.5361	4.0004	4.0004	2.6519	2.6519	1.1117	1.1117
C5	4.7626	3.6754	2.3669	1.4832		1.1680	5.7276	4.8769	4.8769	4.0148	4.0148	2.1108	2.1108
N6	5.7415	4.7789	3.4043	2.6510	1.1680		6.7567	5.7573	5.7573	5.1386	5.1386	3.1723	3.1723
H7	1.1016	2.1741	3.3642	4.5361	5.7276	6.7567		1.7881	1.7881	2.5197	2.5197	4.7871	4.7871
H8	1.1009	2.1769	2.6681	4.0004	4.8769	5.7573	1.7881		1.7847	3.1000	2.5341	4.6271	4.2691
H9	1.1009	2.1769	2.6681	4.0004	4.8769	5.7573	1.7881	1.7847		2.5341	3.1000	4.2691	4.6271
H10	2.1840	1.1107	2.0942	2.6519	4.0148	5.1386	2.5197	3.1000	2.5341		1.7867	2.4741	3.0512
H11	2.1840	1.1107	2.0942	2.6519	4.0148	5.1386	2.5197	2.5341	3.1000	1.7867		3.0512	2.4741
H12	4.0830	2.6859	2.1028	1.1117	2.1108	3.1723	4.7871	4.6271	4.2691	2.4741	3.0512		1.7847
H13	4.0830	2.6859	2.1028	1.1117	2.1108	3.1723	4.7871	4.2691	4.6271	3.0512	2.4741	1.7847

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	108.356	C1	C2	H10	110.522
C1	C2	H11	110.522	C2	C1	H7	110.284
C2	C1	H8	110.544	C2	C1	H9	110.544
C2	O3	C4	113.421	O3	C2	H10	110.180
O3	C2	H11	110.180	O3	C4	C5	109.531
O3	C4	H12	112.161	O3	C4	H13	112.161
C4	C5	N6	179.003	C5	C4	H12	108.012
C5	C4	H13	108.012	H7	C1	H8	108.552
H7	C1	H9	108.552	H8	C1	H9	108.299
H10	C2	H11	107.086	H12	C4	H13	106.783

All results from a given calculation for C₄H₇NO (Ethoxyacetonitrile)

using model chemistry: BLYP/6-31G*

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	-0.415
2	C	0.001
3	O	-0.421
4	C	-0.058
5	C	0.364
6	N	-0.458
7	H	0.137
8	H	0.153
9	H	0.153
10	H	0.115
11	H	0.115
12	H	0.157
13	H	0.157

	x	y	z	Total
	-4.231	1.523	0.000	4.497
CHELPG
AIM
ESP

	x	y	z
x	8.462	-1.966	0.000
y	-1.966	8.519	0.000
z	0.000	0.000	5.834

<r²>	235.274
(<r²>)^1/2	15.339

All results from a given calculation for C4H7NO (Ethoxyacetonitrile)

using model chemistry: BLYP/6-31G*

States and conformations

All results from a given calculation for C₄H₇NO (Ethoxyacetonitrile)