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	hartrees
Energy at 0K	-286.233641
Energy at 298.15K	-286.241279
HF Energy	-286.233641
Nuclear repulsion energy	214.590088

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3076	3058	13.86
2	A'	2986	2969	12.83
3	A'	2883	2867	70.83
4	A'	2873	2856	17.32
5	A'	2286	2273	0.40
6	A'	1453	1444	4.04
7	A'	1426	1417	1.42
8	A'	1414	1405	6.64
9	A'	1378	1370	10.83
10	A'	1335	1328	10.30
11	A'	1307	1299	56.59
12	A'	1123	1117	207.40
13	A'	1107	1101	21.71
14	A'	1028	1022	20.75
15	A'	937	932	2.41
16	A'	876	871	7.01
17	A'	541	537	0.54
18	A'	411	408	0.90
19	A'	290	289	1.37
20	A'	127	127	2.70
21	A"	3076	3059	15.98
22	A"	2914	2897	32.50
23	A"	2897	2880	59.14
24	A"	1403	1395	6.80
25	A"	1239	1232	1.84
26	A"	1189	1182	4.06
27	A"	1130	1124	6.80
28	A"	977	972	0.71
29	A"	798	793	1.14
30	A"	365	363	0.56
31	A"	243	241	0.29
32	A"	112	112	5.01
33	A"	76	76	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	-1.032	2.522	0.000
C2	-1.272	1.023	0.000
O3	0.000	0.369	0.000
C4	-0.143	-1.036	0.000
C5	1.184	-1.665	0.000
N6	2.231	-2.194	0.000
H7	-1.997	3.065	0.000
H8	-0.458	2.825	0.898
H9	-0.458	2.825	-0.898
H10	-1.861	0.712	-0.899
H11	-1.861	0.712	0.899
H12	-0.705	-1.401	-0.898
H13	-0.705	-1.401	0.898

	C1	C2	O3	C4	C5	N6	H7	H8	H9	H10	H11	H12	H13
C1		1.5177	2.3869	3.6667	4.7368	5.7348	1.1079	1.1078	1.1078	2.1844	2.1844	4.0375	4.0375
C2	1.5177		1.4299	2.3478	3.6409	4.7564	2.1671	2.1712	2.1712	1.1191	1.1191	2.6466	2.6466
O3	2.3869	1.4299		1.4124	2.3537	3.3987	3.3550	2.6539	2.6539	2.0951	2.0951	2.1064	2.1064
C4	3.6667	2.3478	1.4124		1.4691	2.6422	4.5005	3.9758	3.9758	2.6102	2.6102	1.1201	1.1201
C5	4.7368	3.6409	2.3537	1.4691		1.1733	5.7004	4.8637	4.8637	3.9662	3.9662	2.1079	2.1079
N6	5.7348	4.7564	3.3987	2.6422	1.1733		6.7485	5.7641	5.7641	5.0992	5.0992	3.1709	3.1709
H7	1.1079	2.1671	3.3550	4.5005	5.7004	6.7485		1.7984	1.7984	2.5229	2.5229	4.7354	4.7354
H8	1.1078	2.1712	2.6539	3.9758	4.8637	5.7641	1.7984		1.7953	3.1084	2.5366	4.5979	4.2329
H9	1.1078	2.1712	2.6539	3.9758	4.8637	5.7641	1.7984	1.7953		2.5366	3.1084	4.2329	4.5979
H10	2.1844	1.1191	2.0951	2.6102	3.9662	5.0992	2.5229	3.1084	2.5366		1.7978	2.4087	3.0050
H11	2.1844	1.1191	2.0951	2.6102	3.9662	5.0992	2.5229	2.5366	3.1084	1.7978		3.0050	2.4087
H12	4.0375	2.6466	2.1064	1.1201	2.1079	3.1709	4.7354	4.5979	4.2329	2.4087	3.0050		1.7957
H13	4.0375	2.6466	2.1064	1.1201	2.1079	3.1709	4.7354	4.2329	4.5979	3.0050	2.4087	1.7957

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	108.111	C1	C2	H10	110.975
C1	C2	H11	110.975	C2	C1	H7	110.281
C2	C1	H8	110.607	C2	C1	H9	110.607
C2	O3	C4	111.383	O3	C2	H10	109.956
O3	C2	H11	109.956	O3	C4	C5	109.528
O3	C4	H12	112.043	O3	C4	H13	112.043
C4	C5	N6	178.523	C5	C4	H12	108.252
C5	C4	H13	108.252	H7	C1	H8	108.517
H7	C1	H9	108.517	H8	C1	H9	108.241
H10	C2	H11	106.875	H12	C4	H13	106.563

All results from a given calculation for C₄H₇NO (Ethoxyacetonitrile)

using model chemistry: PBEPBE/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: PBEPBE/cc-pVDZ

States and conformations

All results from a given calculation for C₄H₇NO (Ethoxyacetonitrile)