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	hartrees
Energy at 0K	-285.802938
Energy at 298.15K	-285.810743
HF Energy	-284.850858
Nuclear repulsion energy	215.251868

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3170	3170	20.62
2	A'	3080	3080	14.48
3	A'	3030	3030	40.41
4	A'	3010	3010	34.69
5	A'	2353	2353	2.15
6	A'	1538	1538	2.51
7	A'	1509	1509	3.05
8	A'	1504	1504	2.96
9	A'	1467	1467	7.61
10	A'	1418	1418	38.33
11	A'	1392	1392	62.42
12	A'	1205	1205	185.73
13	A'	1169	1169	19.77
14	A'	1085	1085	17.03
15	A'	968	968	9.97
16	A'	920	920	4.72
17	A'	553	553	0.74
18	A'	428	428	0.98
19	A'	300	300	1.63
20	A'	132	132	2.99
21	A"	3175	3175	20.95
22	A"	3069	3069	19.26
23	A"	3050	3050	64.28
24	A"	1484	1484	5.21
25	A"	1307	1307	3.23
26	A"	1270	1270	3.70
27	A"	1198	1198	6.89
28	A"	1043	1043	2.47
29	A"	828	828	0.17
30	A"	364	364	1.34
31	A"	259	259	0.50
32	A"	111	111	5.76
33	A"	74	74	0.15

Atom	x (Å)	y (Å)	z (Å)
C1	-0.950	2.541	0.000
C2	-1.244	1.050	0.000
O3	0.000	0.361	0.000
C4	-0.187	-1.031	0.000
C5	1.142	-1.688	0.000
N6	2.175	-2.235	0.000
H7	-1.892	3.116	0.000
H8	-0.367	2.814	0.895
H9	-0.367	2.814	-0.895
H10	-1.836	0.764	-0.895
H11	-1.836	0.764	0.895
H12	-0.745	-1.374	-0.895
H13	-0.745	-1.374	0.895

	C1	C2	O3	C4	C5	N6	H7	H8	H9	H10	H11	H12	H13
C1		1.5196	2.3784	3.6527	4.7185	5.7079	1.1030	1.1024	1.1024	2.1779	2.1779	4.0218	4.0218
C2	1.5196		1.4220	2.3339	3.6317	4.7414	2.1652	2.1637	2.1637	1.1107	1.1107	2.6322	2.6322
O3	2.3784	1.4220		1.4044	2.3457	3.3867	3.3421	2.6369	2.6369	2.0821	2.0821	2.0899	2.0899
C4	3.6527	2.3339	1.4044		1.4827	2.6516	4.4837	3.9519	3.9519	2.5966	2.5966	1.1092	1.1092
C5	4.7185	3.6317	2.3457	1.4827		1.1691	5.6818	4.8319	4.8319	3.9602	3.9602	2.1118	2.1118
N6	5.7079	4.7414	3.3867	2.6516	1.1691		6.7211	5.7233	5.7233	5.0879	5.0879	3.1732	3.1732
H7	1.1030	2.1652	3.3421	4.4837	5.6818	6.7211		1.7935	1.7935	2.5171	2.5171	4.7203	4.7203
H8	1.1024	2.1637	2.6369	3.9519	4.8319	5.7233	1.7935		1.7891	3.0926	2.5221	4.5706	4.2057
H9	1.1024	2.1637	2.6369	3.9519	4.8319	5.7233	1.7935	1.7891		2.5221	3.0926	4.2057	4.5706
H10	2.1779	1.1107	2.0821	2.5966	3.9602	5.0879	2.5171	3.0926	2.5221		1.7902	2.4009	2.9949
H11	2.1779	1.1107	2.0821	2.5966	3.9602	5.0879	2.5171	2.5221	3.0926	1.7902		2.9949	2.4009
H12	4.0218	2.6322	2.0899	1.1092	2.1118	3.1732	4.7203	4.5706	4.2057	2.4009	2.9949		1.7903
H13	4.0218	2.6322	2.0899	1.1092	2.1118	3.1732	4.7203	4.2057	4.5706	2.9949	2.4009	1.7903

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	107.854	C1	C2	H10	110.825
C1	C2	H11	110.825	C2	C1	H7	110.285
C2	C1	H8	110.198	C2	C1	H9	110.198
C2	O3	C4	111.322	O3	C2	H10	109.978
O3	C2	H11	109.978	O3	C4	C5	108.644
O3	C4	H12	111.962	O3	C4	H13	111.962
C4	C5	N6	178.427	C5	C4	H12	108.265
C5	C4	H13	108.265	H7	C1	H8	108.820
H7	C1	H9	108.820	H8	C1	H9	108.473
H10	C2	H11	107.392	H12	C4	H13	107.617

All results from a given calculation for C₄H₇NO (Ethoxyacetonitrile)

using model chemistry: CCSD=FULL/cc-pVDZ

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: CCSD=FULL/cc-pVDZ

States and conformations

All results from a given calculation for C₄H₇NO (Ethoxyacetonitrile)