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	hartrees
Energy at 0K	-248.765869
Energy at 298.15K	-248.772701
HF Energy	-247.859072
Nuclear repulsion energy	196.271777

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3304	3078	1.59
2	A'	3258	3035	7.35
3	A'	3221	3001	26.62
4	A'	3132	2917	18.22
5	A'	3117	2904	17.90
6	A'	2428	2262	15.42
7	A'	1764	1644	8.98
8	A'	1562	1455	5.36
9	A'	1530	1425	6.37
10	A'	1479	1378	5.97
11	A'	1434	1336	6.54
12	A'	1377	1283	0.45
13	A'	1343	1252	1.28
14	A'	1149	1071	1.90
15	A'	1095	1020	3.72
16	A'	1011	942	2.37
17	A'	927	863	3.26
18	A'	585	545	0.25
19	A'	510	475	0.02
20	A'	267	248	1.10
21	A'	153	143	4.60
22	A"	3214	2995	28.77
23	A"	3152	2936	8.64
24	A"	1552	1446	8.05
25	A"	1324	1233	0.61
26	A"	1141	1063	2.21
27	A"	1013	944	39.99
28	A"	855	796	5.77
29	A"	746	695	0.02
30	A"	462	431	4.15
31	A"	284	264	0.00
32	A"	171	159	0.01
33	A"	114	107	3.72

Atom	x (Å)	y (Å)	z (Å)
N1	-1.471	2.798	0.000
C2	-0.846	1.820	0.000
H3	1.063	0.843	0.000
C4	0.000	0.654	0.000
H5	-1.590	-0.703	0.000
C6	-0.513	-0.585	0.000
H7	-0.024	-2.442	0.870
H8	-0.024	-2.442	-0.870
C9	0.283	-1.857	0.000
H10	2.284	-2.655	0.000
H11	2.132	-1.141	-0.883
H12	2.132	-1.141	0.883
C13	1.797	-1.683	0.000

	N1	C2	H3	C4	H5	C6	H7	H8	C9	H10	H11	H12	C13
N1		1.1605	3.2004	2.6003	3.5028	3.5160	5.5055	5.5055	4.9747	6.6208	5.4104	5.4104	5.5457
C2	1.1605		2.1443	1.4409	2.6308	2.4283	4.4274	4.4274	3.8469	5.4612	4.2910	4.2910	4.3880
H3	3.2004	2.1443		1.0799	3.0711	2.1272	3.5681	3.5681	2.8110	3.7052	2.4201	2.4201	2.6304
C4	2.6003	1.4409	1.0799		2.0903	1.3409	3.2159	3.2159	2.5269	4.0206	2.9230	2.9230	2.9475
H5	3.5028	2.6308	3.0711	2.0903		1.0836	2.4974	2.4974	2.2004	4.3386	3.8507	3.8507	3.5261
C6	3.5160	2.4283	2.1272	1.3409	1.0836		2.1084	2.1084	1.5007	3.4799	2.8434	2.8434	2.5575
H7	5.5055	4.4274	3.5681	3.2159	2.4974	2.1084		1.7403	1.0923	2.4755	3.0681	2.5182	2.1558
H8	5.5055	4.4274	3.5681	3.2159	2.4974	2.1084	1.7403		1.0923	2.4755	2.5182	3.0681	2.1558
C9	4.9747	3.8469	2.8110	2.5269	2.2004	1.5007	1.0923	1.0923		2.1545	2.1709	2.1709	1.5241
H10	6.6208	5.4612	3.7052	4.0206	4.3386	3.4799	2.4755	2.4755	2.1545		1.7595	1.7595	1.0875
H11	5.4104	4.2910	2.4201	2.9230	3.8507	2.8434	3.0681	2.5182	2.1709	1.7595		1.7651	1.0888
H12	5.4104	4.2910	2.4201	2.9230	3.8507	2.8434	2.5182	3.0681	2.1709	1.7595	1.7651		1.0888
C13	5.5457	4.3880	2.6304	2.9475	3.5261	2.5575	2.1558	2.1558	1.5241	1.0875	1.0888	1.0888

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	176.666	C2	C4	H3	115.831
C2	C4	C6	121.562	H3	C4	C6	122.607
C4	C6	H5	118.736	C4	C6	C9	125.468
H5	C6	C9	115.796	C6	C9	H7	107.766
C6	C9	H8	107.766	C6	C9	C13	115.455
H7	C9	H8	105.627	H7	C9	C13	109.873
H8	C9	C13	109.873	C9	C13	H10	110.049
C9	C13	H11	111.285	C9	C13	H12	111.285
H10	C13	H11	107.894	H10	C13	H12	107.894
H11	C13	H12	108.306

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

using model chemistry: MP3=FULL/6-31+G**

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: MP3=FULL/6-31+G**

States and conformations

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