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	hartrees
Energy at 0K	-248.303770
Energy at 298.15K	-248.310492
HF Energy	-247.727780
Nuclear repulsion energy	193.524143

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3215	3076	2.99
2	A'	3164	3027	12.42
3	A'	3149	3013	30.90
4	A'	3063	2930	17.43
5	A'	3040	2909	19.36
6	A'	2101	2010	1.61
7	A'	1697	1623	4.22
8	A'	1581	1513	6.92
9	A'	1558	1491	5.44
10	A'	1487	1423	5.45
11	A'	1435	1373	4.41
12	A'	1381	1321	0.04
13	A'	1352	1294	3.59
14	A'	1137	1088	1.27
15	A'	1096	1048	1.38
16	A'	988	945	3.05
17	A'	908	869	3.28
18	A'	575	551	0.32
19	A'	494	472	0.06
20	A'	262	251	0.80
21	A'	148	142	3.91
22	A"	3147	3011	33.18
23	A"	3073	2940	14.50
24	A"	1574	1506	7.46
25	A"	1336	1278	0.13
26	A"	1165	1115	0.84
27	A"	1005	962	39.58
28	A"	872	835	5.76
29	A"	765	732	0.95
30	A"	409	391	2.76
31	A"	278	266	0.01
32	A"	165	158	0.02
33	A"	107	103	3.85

Atom	x (Å)	y (Å)	z (Å)
N1	-1.489	2.849	0.000
C2	-0.817	1.850	0.000
H3	1.078	0.819	0.000
C4	0.000	0.658	0.000
H5	-1.615	-0.707	0.000
C6	-0.527	-0.594	0.000
H7	-0.029	-2.478	0.879
H8	-0.029	-2.478	-0.879
C9	0.273	-1.883	0.000
H10	2.299	-2.693	0.000
H11	2.147	-1.164	-0.891
H12	2.147	-1.164	0.891
C13	1.808	-1.711	0.000

	N1	C2	H3	C4	H5	C6	H7	H8	C9	H10	H11	H12	C13
N1		1.2034	3.2724	2.6490	3.5580	3.5741	5.5925	5.5925	5.0491	6.7127	5.4880	5.4880	5.6268
C2	1.2034		2.1573	1.4456	2.6795	2.4613	4.4864	4.4864	3.8894	5.5094	4.3205	4.3205	4.4243
H3	3.2724	2.1573		1.0896	3.0953	2.1378	3.5867	3.5867	2.8188	3.7181	2.4226	2.4226	2.6329
C4	2.6490	1.4456	1.0896		2.1149	1.3580	3.2566	3.2566	2.5554	4.0637	2.9536	2.9536	2.9800
H5	3.5580	2.6795	3.0953	2.1149		1.0942	2.5347	2.5347	2.2248	4.3894	3.8936	3.8936	3.5679
C6	3.5741	2.4613	2.1378	1.3580	1.0942		2.1379	2.1379	1.5175	3.5206	2.8760	2.8760	2.5889
H7	5.5925	4.4864	3.5867	3.2566	2.5347	2.1379		1.7577	1.1035	2.4976	3.0974	2.5420	2.1764
H8	5.5925	4.4864	3.5867	3.2566	2.5347	2.1379	1.7577		1.1035	2.4976	2.5420	3.0974	2.1764
C9	5.0491	3.8894	2.8188	2.5554	2.2248	1.5175	1.1035	1.1035		2.1817	2.1959	2.1959	1.5446
H10	6.7127	5.5094	3.7181	4.0637	4.3894	3.5206	2.4976	2.4976	2.1817		1.7762	1.7762	1.0981
H11	5.4880	4.3205	2.4226	2.9536	3.8936	2.8760	3.0974	2.5420	2.1959	1.7762		1.7821	1.0989
H12	5.4880	4.3205	2.4226	2.9536	3.8936	2.8760	2.5420	3.0974	2.1959	1.7762	1.7821		1.0989
C13	5.6268	4.4243	2.6329	2.9800	3.5679	2.5889	2.1764	2.1764	1.5446	1.0981	1.0989	1.0989

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	179.557	C2	C4	H3	115.916
C2	C4	C6	122.751	H3	C4	C6	121.332
C4	C6	H5	118.796	C4	C6	C9	125.321
H5	C6	C9	115.883	C6	C9	H7	108.273
C6	C9	H8	108.273	C6	C9	C13	115.437
H7	C9	H8	105.578	H7	C9	C13	109.410
H8	C9	C13	109.410	C9	C13	H10	110.141
C9	C13	H11	111.212	C9	C13	H12	111.212
H10	C13	H11	107.896	H10	C13	H12	107.896
H11	C13	H12	108.358

All results from a given calculation for C₅H₇N ((E)-2-Pentenenitrile)

using model chemistry: MP2/6-31G

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)-2-Pentenenitrile)

using model chemistry: MP2/6-31G

States and conformations

All results from a given calculation for C₅H₇N ((E)-2-Pentenenitrile)