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	hartrees
Energy at 0K	-286.238313
Energy at 298.15K	-286.245979
HF Energy	-286.238313
Nuclear repulsion energy	215.140331

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3077	3045	14.18
2	A'	2992	2961	11.36
3	A'	2889	2859	62.55
4	A'	2878	2849	17.28
5	A'	2286	2263	0.28
6	A'	1479	1464	4.61
7	A'	1451	1436	0.75
8	A'	1439	1424	8.06
9	A'	1392	1377	9.84
10	A'	1352	1338	7.66
11	A'	1324	1310	51.80
12	A'	1124	1113	164.29
13	A'	1108	1097	53.63
14	A'	1025	1014	16.65
15	A'	934	924	2.70
16	A'	876	867	5.43
17	A'	544	538	1.00
18	A'	411	407	0.90
19	A'	295	292	2.01
20	A'	129	128	3.09
21	A"	3078	3047	16.15
22	A"	2917	2887	30.99
23	A"	2899	2869	46.00
24	A"	1433	1418	5.38
25	A"	1252	1240	2.14
26	A"	1205	1193	3.90
27	A"	1146	1134	5.66
28	A"	993	983	0.48
29	A"	798	790	1.06
30	A"	378	374	1.33
31	A"	236	233	0.16
32	A"	116	115	5.08
33	A"	80	79	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	-1.042	2.516	0.000
C2	-1.273	1.014	0.000
O3	0.000	0.369	0.000
C4	-0.138	-1.034	0.000
C5	1.190	-1.657	0.000
N6	2.233	-2.183	0.000
H7	-2.007	3.047	0.000
H8	-0.474	2.820	0.893
H9	-0.474	2.820	-0.893
H10	-1.856	0.702	-0.894
H11	-1.856	0.702	0.894
H12	-0.696	-1.396	-0.893
H13	-0.696	-1.396	0.893

	C1	C2	O3	C4	C5	N6	H7	H8	H9	H10	H11	H12	H13
C1		1.5191	2.3866	3.6634	4.7324	5.7274	1.1011	1.1007	1.1007	2.1795	2.1795	4.0274	4.0274
C2	1.5191		1.4269	2.3418	3.6333	4.7445	2.1610	2.1667	2.1667	1.1122	1.1122	2.6342	2.6342
O3	2.3866	1.4269		1.4095	2.3495	3.3907	3.3465	2.6516	2.6516	2.0871	2.0871	2.0967	2.0967
C4	3.6634	2.3418	1.4095		1.4667	2.6342	4.4886	3.9705	3.9705	2.6016	2.6016	1.1135	1.1135
C5	4.7324	3.6333	2.3495	1.4667		1.1678	5.6873	4.8592	4.8592	3.9556	3.9556	2.1034	2.1034
N6	5.7274	4.7445	3.3907	2.6342	1.1678		6.7323	5.7581	5.7581	5.0838	5.0838	3.1617	3.1617
H7	1.1011	2.1610	3.3465	4.4886	5.6873	6.7323		1.7877	1.7877	2.5135	2.5135	4.7173	4.7173
H8	1.1007	2.1667	2.6516	3.9705	4.8592	5.7581	1.7877		1.7853	3.0960	2.5285	4.5839	4.2220
H9	1.1007	2.1667	2.6516	3.9705	4.8592	5.7581	1.7877	1.7853		2.5285	3.0960	4.2220	4.5839
H10	2.1795	1.1122	2.0871	2.6016	3.9556	5.0838	2.5135	3.0960	2.5285		1.7879	2.3978	2.9901
H11	2.1795	1.1122	2.0871	2.6016	3.9556	5.0838	2.5135	2.5285	3.0960	1.7879		2.9901	2.3978
H12	4.0274	2.6342	2.0967	1.1135	2.1034	3.1617	4.7173	4.5839	4.2220	2.3978	2.9901		1.7850
H13	4.0274	2.6342	2.0967	1.1135	2.1034	3.1617	4.7173	4.2220	4.5839	2.9901	2.3978	1.7850

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	108.175	C1	C2	H10	110.898
C1	C2	H11	110.898	C2	C1	H7	110.105
C2	C1	H8	110.574	C2	C1	H9	110.574
C2	O3	C4	111.300	O3	C2	H10	109.948
O3	C2	H11	109.948	O3	C4	C5	109.527
O3	C4	H12	111.874	O3	C4	H13	111.874
C4	C5	N6	178.358	C5	C4	H12	108.437
C5	C4	H13	108.437	H7	C1	H8	108.571
H7	C1	H9	108.571	H8	C1	H9	108.384
H10	C2	H11	106.981	H12	C4	H13	106.553

All results from a given calculation for C₄H₇NO (Ethoxyacetonitrile)

using model chemistry: PBEPBE/6-31G(2df,p)

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/6-31G(2df,p)

States and conformations

All results from a given calculation for C₄H₇NO (Ethoxyacetonitrile)