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	hartrees
Energy at 0K	-285.724064
Energy at 298.15K	-285.731860
HF Energy	-284.828507
Nuclear repulsion energy	215.454292

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3159	3008	21.68
2	A'	3080	2933	13.12
3	A'	3025	2881	42.09
4	A'	3014	2870	25.22
5	A'	2356	2244	1.53
6	A'	1584	1508	1.88
7	A'	1558	1484	3.31
8	A'	1549	1475	4.14
9	A'	1493	1421	10.88
10	A'	1455	1386	14.61
11	A'	1418	1351	70.37
12	A'	1200	1143	174.93
13	A'	1183	1127	20.77
14	A'	1082	1031	17.27
15	A'	976	929	12.54
16	A'	925	881	4.18
17	A'	554	528	1.00
18	A'	430	410	1.15
19	A'	301	287	2.32
20	A'	133	127	3.31
21	A"	3169	3018	21.75
22	A"	3059	2913	13.76
23	A"	3050	2905	63.99
24	A"	1534	1461	5.38
25	A"	1328	1265	1.94
26	A"	1285	1224	3.30
27	A"	1221	1163	6.86
28	A"	1063	1012	1.80
29	A"	846	806	0.38
30	A"	359	342	2.06
31	A"	261	249	0.45
32	A"	112	107	7.13
33	A"	77	73	0.09

Atom	x (Å)	y (Å)	z (Å)
C1	-0.932	2.543	0.000
C2	-1.244	1.060	0.000
O3	0.000	0.358	0.000
C4	-0.193	-1.039	0.000
C5	1.133	-1.689	0.000
N6	2.163	-2.238	0.000
H7	-1.860	3.127	0.000
H8	-0.350	2.807	0.889
H9	-0.350	2.807	-0.889
H10	-1.832	0.778	-0.890
H11	-1.832	0.778	0.890
H12	-0.751	-1.373	-0.890
H13	-0.751	-1.373	0.890

	C1	C2	O3	C4	C5	N6	H7	H8	H9	H10	H11	H12	H13
C1		1.5158	2.3752	3.6570	4.7094	5.6956	1.0967	1.0952	1.0952	2.1717	2.1717	4.0203	4.0203
C2	1.5158		1.4283	2.3469	3.6344	4.7419	2.1577	2.1548	2.1548	1.1033	1.1033	2.6374	2.6374
O3	2.3752	1.4283		1.4102	2.3403	3.3794	3.3360	2.6283	2.6283	2.0795	2.0795	2.0869	2.0869
C4	3.6570	2.3469	1.4102		1.4770	2.6439	4.4874	3.9499	3.9499	2.6037	2.6037	1.1028	1.1028
C5	4.7094	3.6344	2.3403	1.4770		1.1672	5.6713	4.8172	4.8172	3.9587	3.9587	2.1074	2.1074
N6	5.6956	4.7419	3.3794	2.6439	1.1672		6.7065	5.7057	5.7057	5.0843	5.0843	3.1674	3.1674
H7	1.0967	2.1577	3.3360	4.4874	5.6713	6.7065		1.7819	1.7819	2.5126	2.5126	4.7204	4.7204
H8	1.0952	2.1548	2.6283	3.9499	4.8172	5.7057	1.7819		1.7780	3.0787	2.5123	4.5608	4.1994
H9	1.0952	2.1548	2.6283	3.9499	4.8172	5.7057	1.7819	1.7780		2.5123	3.0787	4.1994	4.5608
H10	2.1717	1.1033	2.0795	2.6037	3.9587	5.0843	2.5126	3.0787	2.5123		1.7809	2.4078	2.9948
H11	2.1717	1.1033	2.0795	2.6037	3.9587	5.0843	2.5126	2.5123	3.0787	1.7809		2.9948	2.4078
H12	4.0203	2.6374	2.0869	1.1028	2.1074	3.1674	4.7204	4.5608	4.1994	2.4078	2.9948		1.7809
H13	4.0203	2.6374	2.0869	1.1028	2.1074	3.1674	4.7204	4.1994	4.5608	2.9948	2.4078	1.7809

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	107.530	C1	C2	H10	111.053
C1	C2	H11	111.053	C2	C1	H7	110.335
C2	C1	H8	110.199	C2	C1	H9	110.199
C2	O3	C4	111.544	O3	C2	H10	109.789
O3	C2	H11	109.789	O3	C4	C5	108.286
O3	C4	H12	111.710	O3	C4	H13	111.710
C4	C5	N6	178.122	C5	C4	H12	108.682
C5	C4	H13	108.682	H7	C1	H8	108.765
H7	C1	H9	108.765	H8	C1	H9	108.531
H10	C2	H11	107.630	H12	C4	H13	107.692

All results from a given calculation for C₄H₇NO (Ethoxyacetonitrile)

using model chemistry: QCISD/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: QCISD/6-31G*

States and conformations

All results from a given calculation for C₄H₇NO (Ethoxyacetonitrile)