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	hartrees
Energy at 0K	-248.823425
Energy at 298.15K	-248.830272
HF Energy	-247.865519
Nuclear repulsion energy	196.345297

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3261	3080	1.54
2	A'	3216	3038	4.56
3	A'	3207	3029	13.50
4	A'	3110	2937	11.05
5	A'	3091	2919	8.47
6	A'	2202	2080	0.08
7	A'	1701	1607	9.44
8	A'	1538	1453	4.52
9	A'	1493	1410	7.59
10	A'	1434	1354	5.64
11	A'	1390	1312	7.03
12	A'	1342	1268	0.41
13	A'	1302	1229	2.36
14	A'	1129	1067	2.71
15	A'	1078	1018	2.99
16	A'	989	934	1.79
17	A'	917	866	3.51
18	A'	575	543	0.83
19	A'	500	472	0.05
20	A'	262	247	1.23
21	A'	149	141	4.48
22	A"	3202	3024	13.27
23	A"	3131	2957	4.84
24	A"	1530	1445	7.54
25	A"	1303	1231	0.13
26	A"	1113	1052	1.62
27	A"	1020	963	27.02
28	A"	855	808	4.82
29	A"	744	703	0.77
30	A"	480	453	5.27
31	A"	293	277	0.01
32	A"	185	175	0.00
33	A"	123	116	3.81

Atom	x (Å)	y (Å)	z (Å)
N1	-1.526	2.762	0.000
C2	-0.842	1.805	0.000
H3	1.067	0.838	0.000
C4	0.000	0.655	0.000
H5	-1.586	-0.702	0.000
C6	-0.505	-0.589	0.000
H7	-0.000	-2.443	0.870
H8	-0.000	-2.443	-0.870
C9	0.302	-1.849	0.000
H10	2.322	-2.614	0.000
H11	2.138	-1.100	-0.884
H12	2.138	-1.100	0.884
C13	1.812	-1.651	0.000

	N1	C2	H3	C4	H5	C6	H7	H8	C9	H10	H11	H12	C13
N1		1.1761	3.2285	2.6019	3.4646	3.5029	5.4934	5.4934	4.9601	6.6114	5.3967	5.3967	5.5331
C2	1.1761		2.1400	1.4258	2.6150	2.4174	4.4171	4.4171	3.8290	5.4352	4.2551	4.2551	4.3575
H3	3.2285	2.1400		1.0826	3.0676	2.1230	3.5582	3.5582	2.7941	3.6733	2.3846	2.3846	2.5980
C4	2.6019	1.4258	1.0826		2.0870	1.3420	3.2174	3.2174	2.5218	4.0096	2.9040	2.9040	2.9323
H5	3.4646	2.6150	3.0676	2.0870		1.0869	2.5107	2.5107	2.2090	4.3511	3.8487	3.8487	3.5284
C6	3.5029	2.4174	2.1230	1.3420	1.0869		2.1095	2.1095	1.4964	3.4780	2.8340	2.8340	2.5491
H7	5.4934	4.4171	3.5582	3.2174	2.5107	2.1095		1.7401	1.0958	2.4860	3.0746	2.5252	2.1609
H8	5.4934	4.4171	3.5582	3.2174	2.5107	2.1095	1.7401		1.0958	2.4860	2.5252	3.0746	2.1609
C9	4.9601	3.8290	2.7941	2.5218	2.2090	1.4964	1.0958	1.0958		2.1607	2.1717	2.1717	1.5237
H10	6.6114	5.4352	3.6733	4.0096	4.3511	3.4780	2.4860	2.4860	2.1607		1.7627	1.7627	1.0900
H11	5.3967	4.2551	2.3846	2.9040	3.8487	2.8340	3.0746	2.5252	2.1717	1.7627		1.7680	1.0913
H12	5.3967	4.2551	2.3846	2.9040	3.8487	2.8340	2.5252	3.0746	2.1717	1.7627	1.7680		1.0913
C13	5.5331	4.3575	2.5980	2.9323	3.5284	2.5491	2.1609	2.1609	1.5237	1.0900	1.0913	1.0913

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	179.322	C2	C4	H3	116.444
C2	C4	C6	121.683	H3	C4	C6	121.872
C4	C6	H5	118.086	C4	C6	C9	125.267
H5	C6	C9	116.647	C6	C9	H7	107.937
C6	C9	H8	107.937	C6	C9	C13	115.138
H7	C9	H8	105.128	H7	C9	C13	110.097
H8	C9	C13	110.097	C9	C13	H10	110.418
C9	C13	H11	111.225	C9	C13	H12	111.225
H10	C13	H11	107.816	H10	C13	H12	107.816
H11	C13	H12	108.203

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

using model chemistry: MP2/6-31G(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 C5H7N ((E)-2-Pentenenitrile)

using model chemistry: MP2/6-31G(2df,p)

States and conformations

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