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	hartrees
Energy at 0K	-248.721459
Energy at 298.15K	-248.728080
HF Energy	-247.885375
Nuclear repulsion energy	193.830067

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3191	3032	16.11
2	A	3179	3021	21.30
3	A	3165	3008	2.86
4	A	3148	2992	14.69
5	A	3144	2988	1.68
6	A	3087	2934	6.00
7	A	3073	2920	19.46
8	A	2200	2090	0.46
9	A	1736	1650	0.71
10	A	1532	1456	13.48
11	A	1518	1442	9.74
12	A	1506	1432	12.30
13	A	1452	1380	5.15
14	A	1379	1311	1.32
15	A	1346	1279	0.15
16	A	1326	1261	2.38
17	A	1252	1189	0.10
18	A	1156	1099	0.66
19	A	1106	1051	2.61
20	A	1083	1030	0.36
21	A	986	937	45.39
22	A	972	924	9.56
23	A	948	901	3.26
24	A	910	865	0.75
25	A	759	721	0.45
26	A	566	538	0.98
27	A	456	434	0.26
28	A	363	345	0.18
29	A	292	278	1.06
30	A	266	253	5.22
31	A	197	187	0.94
32	A	135	128	3.33
33	A	72	68	2.21

Atom	x (Å)	y (Å)	z (Å)
H1	3.610	0.257	0.081
H2	3.072	-1.167	-0.803
H3	2.727	-1.025	0.930
C4	2.795	-0.468	-0.007
H5	1.475	0.799	-1.253
C6	1.502	0.219	-0.329
H7	0.399	-0.420	1.352
C8	0.401	0.161	0.431
C9	-0.883	0.873	0.088
N10	-2.890	-0.826	-0.156
C11	-2.003	-0.066	-0.054
H12	-0.774	1.431	-0.847
H13	-1.144	1.597	0.869

	H1	H2	H3	C4	H5	C6	H7	C8	C9	N10	C11	H12	H13
H1		1.7596	1.7723	1.0942	2.5756	2.1479	3.5194	3.2295	4.5352	6.5932	5.6236	4.6324	5.0016
H2	1.7596		1.7718	1.0942	2.5721	2.1464	3.5136	3.2274	4.5380	6.0058	5.2464	4.6411	5.3105
H3	1.7723	1.7718		1.0921	3.1081	2.1525	2.4428	2.6586	4.1649	5.7245	4.9258	4.6312	4.6760
C4	1.0942	1.0942	1.0921		2.2135	1.4988	2.7554	2.5136	3.9159	5.6975	4.8147	4.1289	4.5326
H5	2.5756	2.5721	3.1081	2.2135		1.0913	3.0715	2.0967	2.7138	4.7842	3.7789	2.3711	3.4638
C6	2.1479	2.1464	2.1525	1.4988	1.0913		2.1105	1.3392	2.5082	4.5173	3.5271	2.6302	3.2149
H7	3.5194	3.5136	2.4428	2.7554	3.0715	2.1105		1.0897	2.2169	3.6406	2.8055	3.1048	2.5851
C8	3.2295	3.2274	2.6586	2.5136	2.0967	1.3392	1.0897		1.5077	3.4848	2.4624	2.1508	2.1541
C9	4.5352	4.5380	4.1649	3.9159	2.7138	2.5082	2.2169	1.5077		2.6401	1.4677	1.0942	1.0961
N10	6.5932	6.0058	5.7245	5.6975	4.7842	4.5173	3.6406	3.4848	2.6401		1.1724	3.1694	3.1568
C11	5.6236	5.2464	4.9258	4.8147	3.7789	3.5271	2.8055	2.4624	1.4677	1.1724		2.0926	2.0859
H12	4.6324	4.6411	4.6312	4.1289	2.3711	2.6302	3.1048	2.1508	1.0942	3.1694	2.0926		1.7627
H13	5.0016	5.3105	4.6760	4.5326	3.4638	3.2149	2.5851	2.1541	1.0961	3.1568	2.0859	1.7627

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	107.038	H1	C4	H3	108.316
H1	C4	C6	110.888	H2	C4	H3	108.275
H2	C4	C6	110.773	H3	C4	C6	111.397
C4	C6	H5	116.548	C4	C6	C8	124.573
H5	C6	C8	118.879	C6	C8	H7	120.308
C6	C8	C9	123.425	H7	C8	C9	116.267
C8	C9	C11	111.691	C8	C9	H12	110.497
C8	C9	H13	110.651	C9	C11	N10	179.183
C11	C9	H12	108.656	C11	C9	H13	108.020
H12	C9	H13	107.176

All results from a given calculation for C₅H₇N ((E)-3-Pentenenitrile)

using model chemistry: MP2/6-311G*

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 C5H7N ((E)-3-Pentenenitrile)

using model chemistry: MP2/6-311G*

States and conformations

All results from a given calculation for C₅H₇N ((E)-3-Pentenenitrile)