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	hartrees
Energy at 0K	-286.683767
Energy at 298.15K	-286.691538
HF Energy	-286.683767
Nuclear repulsion energy	215.972179

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3111	3004	21.63
2	A'	3045	2940	14.03
3	A'	2976	2873	64.64
4	A'	2969	2866	18.12
5	A'	2377	2295	0.56
6	A'	1532	1479	4.70
7	A'	1504	1452	0.91
8	A'	1499	1447	7.68
9	A'	1452	1401	5.37
10	A'	1418	1369	12.88
11	A'	1390	1341	53.61
12	A'	1151	1111	43.30
13	A'	1130	1091	192.91
14	A'	1036	1000	18.03
15	A'	956	923	9.81
16	A'	896	865	7.54
17	A'	559	539	0.87
18	A'	419	405	1.37
19	A'	301	290	1.84
20	A'	133	128	3.33
21	A"	3120	3012	23.40
22	A"	3000	2897	10.59
23	A"	2995	2891	61.55
24	A"	1486	1435	7.04
25	A"	1305	1260	2.51
26	A"	1261	1218	2.77
27	A"	1186	1145	6.48
28	A"	1032	996	1.38
29	A"	832	803	0.52
30	A"	372	359	1.28
31	A"	247	239	0.34
32	A"	113	109	7.28
33	A"	74	72	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	-0.975	2.538	0.000
C2	-1.250	1.050	0.000
O3	0.000	0.359	0.000
C4	-0.160	-1.040	0.000
C5	1.154	-1.683	0.000
N6	2.171	-2.221	0.000
H7	-1.917	3.091	0.000
H8	-0.406	2.824	0.885
H9	-0.406	2.824	-0.885
H10	-1.831	0.761	-0.887
H11	-1.831	0.761	0.887
H12	-0.712	-1.385	-0.887
H13	-0.712	-1.385	0.887

	C1	C2	O3	C4	C5	N6	H7	H8	H9	H10	H11	H12	H13
C1		1.5134	2.3872	3.6700	4.7280	5.7047	1.0920	1.0906	1.0906	2.1626	2.1626	4.0307	4.0307
C2	1.5134		1.4283	2.3574	3.6403	4.7331	2.1475	2.1553	2.1553	1.0990	1.0990	2.6467	2.6467
O3	2.3872	1.4283		1.4085	2.3461	3.3718	3.3374	2.6506	2.6506	2.0740	2.0740	2.0820	2.0820
C4	3.6700	2.3574	1.4085		1.4631	2.6129	4.4896	3.9724	3.9724	2.6125	2.6125	1.0997	1.0997
C5	4.7280	3.6403	2.3461	1.4631		1.1501	5.6770	4.8515	4.8515	3.9592	3.9592	2.0873	2.0873
N6	5.7047	4.7331	3.3718	2.6129	1.1501		6.7027	5.7338	5.7338	5.0692	5.0692	3.1298	3.1298
H7	1.0920	2.1475	3.3374	4.4896	5.6770	6.7027		1.7711	1.7711	2.4949	2.4949	4.7198	4.7198
H8	1.0906	2.1553	2.6506	3.9724	4.8515	5.7338	1.7711		1.7700	3.0707	2.5078	4.5774	4.2207
H9	1.0906	2.1553	2.6506	3.9724	4.8515	5.7338	1.7711	1.7700		2.5078	3.0707	4.2207	4.5774
H10	2.1626	1.0990	2.0740	2.6125	3.9592	5.0692	2.4949	3.0707	2.5078		1.7742	2.4206	3.0009
H11	2.1626	1.0990	2.0740	2.6125	3.9592	5.0692	2.4949	2.5078	3.0707	1.7742		3.0009	2.4206
H12	4.0307	2.6467	2.0820	1.0997	2.0873	3.1298	4.7198	4.5774	4.2207	2.4206	3.0009		1.7731
H13	4.0307	2.6467	2.0820	1.0997	2.0873	3.1298	4.7198	4.2207	4.5774	3.0009	2.4206	1.7731

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	108.449	C1	C2	H10	110.757
C1	C2	H11	110.757	C2	C1	H7	109.977
C2	C1	H8	110.680	C2	C1	H9	110.680
C2	O3	C4	112.402	O3	C2	H10	109.609
O3	C2	H11	109.609	O3	C4	C5	109.551
O3	C4	H12	111.623	O3	C4	H13	111.623
C4	C5	N6	178.221	C5	C4	H12	108.235
C5	C4	H13	108.235	H7	C1	H8	108.480
H7	C1	H9	108.480	H8	C1	H9	108.478
H10	C2	H11	107.650	H12	C4	H13	107.448

All results from a given calculation for C₄H₇NO (Ethoxyacetonitrile)

using model chemistry: B3LYP/TZVP

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: B3LYP/TZVP

States and conformations

All results from a given calculation for C₄H₇NO (Ethoxyacetonitrile)