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	hartrees
Energy at 0K	-285.556287
Energy at 298.15K	-285.564259
HF Energy	-284.832447
Nuclear repulsion energy	217.130872

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3260	3018	23.12
2	A'	3180	2944	13.41
3	A'	3139	2907	37.08
4	A'	3124	2892	29.72
5	A'	2514	2327	0.35
6	A'	1636	1515	2.21
7	A'	1609	1489	3.30
8	A'	1599	1480	3.69
9	A'	1551	1436	8.85
10	A'	1510	1398	26.66
11	A'	1477	1367	74.44
12	A'	1267	1173	204.72
13	A'	1229	1138	24.28
14	A'	1123	1040	17.16
15	A'	1011	936	16.51
16	A'	960	888	2.43
17	A'	586	543	1.46
18	A'	443	410	1.34
19	A'	317	294	2.80
20	A'	140	129	3.67
21	A"	3271	3028	23.15
22	A"	3177	2941	19.72
23	A"	3162	2928	56.93
24	A"	1583	1465	5.39
25	A"	1381	1278	2.96
26	A"	1340	1241	3.34
27	A"	1264	1171	7.71
28	A"	1104	1022	2.04
29	A"	871	806	0.29
30	A"	393	364	2.80
31	A"	269	249	0.52
32	A"	115	107	8.04
33	A"	78	72	0.03

Atom	x (Å)	y (Å)	z (Å)
C1	-0.831	2.562	0.000
C2	-1.199	1.096	0.000
O3	0.000	0.348	0.000
C4	-0.227	-1.027	0.000
C5	1.072	-1.718	0.000
N6	2.069	-2.290	0.000
H7	-1.729	3.177	0.000
H8	-0.243	2.802	0.882
H9	-0.243	2.802	-0.882
H10	-1.793	0.843	-0.883
H11	-1.793	0.843	0.883
H12	-0.787	-1.346	-0.883
H13	-0.787	-1.346	0.883

	C1	C2	O3	C4	C5	N6	H7	H8	H9	H10	H11	H12	H13
C1		1.5105	2.3644	3.6395	4.6839	5.6524	1.0883	1.0869	1.0869	2.1584	2.1584	4.0059	4.0059
C2	1.5105		1.4133	2.3358	3.6166	4.7061	2.1467	2.1450	2.1450	1.0938	1.0938	2.6292	2.6292
O3	2.3644	1.4133		1.3940	2.3279	3.3527	3.3152	2.6193	2.6193	2.0586	2.0586	2.0658	2.0658
C4	3.6395	2.3358	1.3940		1.4711	2.6199	4.4645	3.9301	3.9301	2.5941	2.5941	1.0930	1.0930
C5	4.6839	3.6166	2.3279	1.4711		1.1491	5.6398	4.7900	4.7900	3.9428	3.9428	2.0917	2.0917
N6	5.6524	4.7061	3.3527	2.6199	1.1491		6.6566	5.6621	5.6621	5.0504	5.0504	3.1350	3.1350
H7	1.0883	2.1467	3.3152	4.4645	5.6398	6.6566		1.7677	1.7677	2.4963	2.4963	4.7030	4.7030
H8	1.0869	2.1450	2.6193	3.9301	4.7900	5.6621	1.7677		1.7637	3.0587	2.4984	4.5405	4.1836
H9	1.0869	2.1450	2.6193	3.9301	4.7900	5.6621	1.7677	1.7637		2.4984	3.0587	4.1836	4.5405
H10	2.1584	1.0938	2.0586	2.5941	3.9428	5.0504	2.4963	3.0587	2.4984		1.7655	2.4083	2.9862
H11	2.1584	1.0938	2.0586	2.5941	3.9428	5.0504	2.4963	2.4984	3.0587	1.7655		2.9862	2.4083
H12	4.0059	2.6292	2.0658	1.0930	2.0917	3.1350	4.7030	4.5405	4.1836	2.4083	2.9862		1.7657
H13	4.0059	2.6292	2.0658	1.0930	2.0917	3.1350	4.7030	4.1836	4.5405	2.9862	2.4083	1.7657

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	107.887	C1	C2	H10	110.933
C1	C2	H11	110.933	C2	C1	H7	110.330
C2	C1	H8	110.281	C2	C1	H9	110.281
C2	O3	C4	112.619	O3	C2	H10	109.738
O3	C2	H11	109.738	O3	C4	C5	108.648
O3	C4	H12	111.753	O3	C4	H13	111.753
C4	C5	N6	178.153	C5	C4	H12	108.421
C5	C4	H13	108.421	H7	C1	H8	108.717
H7	C1	H9	108.717	H8	C1	H9	108.464
H10	C2	H11	107.611	H12	C4	H13	107.741

All results from a given calculation for C₄H₇NO (Ethoxyacetonitrile)

using model chemistry: CISD/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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All results from a given calculation for C4H7NO (Ethoxyacetonitrile)

using model chemistry: CISD/6-31G*

States and conformations

All results from a given calculation for C₄H₇NO (Ethoxyacetonitrile)