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	hartrees
Energy at 0K	-248.833268
Energy at 298.15K	-248.839902
HF Energy	-247.885657
Nuclear repulsion energy	194.017626

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3194	3025	16.33
2	A	3182	3014	20.55
3	A	3168	3001	2.88
4	A	3152	2985	14.34
5	A	3147	2981	1.58
6	A	3090	2927	5.85
7	A	3076	2914	19.15
8	A	2206	2089	0.39
9	A	1741	1649	0.72
10	A	1533	1452	13.71
11	A	1518	1438	9.90
12	A	1507	1427	12.58
13	A	1453	1376	5.37
14	A	1381	1308	1.27
15	A	1348	1277	0.16
16	A	1328	1258	2.18
17	A	1253	1187	0.11
18	A	1158	1097	0.66
19	A	1110	1051	2.68
20	A	1085	1027	0.33
21	A	987	935	45.50
22	A	973	922	9.82
23	A	952	901	3.12
24	A	912	863	0.70
25	A	761	721	0.46
26	A	568	538	0.95
27	A	458	433	0.28
28	A	366	347	0.18
29	A	294	278	1.10
30	A	267	253	5.22
31	A	197	187	0.95
32	A	136	128	3.33
33	A	71	68	2.20

Atom	x (Å)	y (Å)	z (Å)
H1	3.605	0.249	0.060
H2	3.053	-1.197	-0.777
H3	2.719	-0.999	0.951
C4	2.785	-0.472	-0.002
H5	1.459	0.764	-1.276
C6	1.495	0.211	-0.336
H7	0.407	-0.373	1.372
C8	0.400	0.180	0.434
C9	-0.886	0.882	0.078
N10	-2.873	-0.841	-0.148
C11	-1.996	-0.067	-0.053
H12	-0.776	1.426	-0.864
H13	-1.154	1.615	0.847

	H1	H2	H3	C4	H5	C6	H7	C8	C9	N10	C11	H12	H13
H1		1.7591	1.7715	1.0938	2.5795	2.1477	3.5123	3.2276	4.5353	6.5723	5.6111	4.6298	5.0138
H2	1.7591		1.7709	1.0937	2.5756	2.1458	3.5062	3.2248	4.5346	5.9694	5.2238	4.6421	5.3142
H3	1.7715	1.7709		1.0916	3.1072	2.1497	2.4316	2.6525	4.1585	5.7009	4.9097	4.6252	4.6739
C4	1.0938	1.0937	1.0916		2.2152	1.4979	2.7482	2.5109	3.9133	5.6717	4.7983	4.1265	4.5382
H5	2.5795	2.5756	3.1072	2.2152		1.0906	3.0674	2.0940	2.7102	4.7553	3.7580	2.3674	3.4725
C6	2.1477	2.1458	2.1497	1.4979	1.0906		2.1075	1.3387	2.5075	4.4963	3.5129	2.6289	3.2228
H7	3.5123	3.5062	2.4316	2.7482	3.0674	2.1075		1.0891	2.2180	3.6450	2.8104	3.1043	2.5820
C8	3.2276	3.2248	2.6525	2.5109	2.0940	1.3387	1.0891		1.5071	3.4775	2.4574	2.1494	2.1550
C9	4.5353	4.5346	4.1585	3.9133	2.7102	2.5075	2.2180	1.5071		2.6395	1.4663	1.0937	1.0956
N10	6.5723	5.9694	5.7009	5.6717	4.7553	4.4963	3.6450	3.4775	2.6395		1.1733	3.1701	3.1581
C11	5.6111	5.2238	4.9097	4.7983	3.7580	3.5129	2.8104	2.4574	1.4663	1.1733		2.0919	2.0851
H12	4.6298	4.6421	4.6252	4.1265	2.3674	2.6289	3.1043	2.1494	1.0937	3.1701	2.0919		1.7620
H13	5.0138	5.3142	4.6739	4.5382	3.4725	3.2228	2.5820	2.1550	1.0956	3.1581	2.0851	1.7620

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	107.064	H1	C4	H3	108.308
H1	C4	C6	110.972	H2	C4	H3	108.261
H2	C4	C6	110.819	H3	C4	C6	111.265
C4	C6	H5	116.823	C4	C6	C8	124.451
H5	C6	C8	118.725	C6	C8	H7	120.116
C6	C8	C9	123.438	H7	C8	C9	116.446
C8	C9	C11	111.463	C8	C9	H12	110.458
C8	C9	H13	110.790	C9	C11	N10	178.975
C11	C9	H12	108.723	C11	C9	H13	108.081
H12	C9	H13	107.187

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

using model chemistry: MP2=FULL/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=FULL/6-311G*

States and conformations

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