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	hartrees
Energy at 0K	-248.723698
Energy at 298.15K	-248.730507
HF Energy	-247.886076
Nuclear repulsion energy	195.727099

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3234	3073	1.79
2	A'	3188	3030	7.20
3	A'	3174	3017	21.61
4	A'	3083	2929	16.46
5	A'	3067	2914	14.09
6	A'	2187	2078	0.05
7	A'	1701	1616	8.20
8	A'	1547	1470	7.37
9	A'	1508	1433	10.72
10	A'	1453	1381	8.97
11	A'	1407	1337	4.63
12	A'	1349	1282	0.55
13	A'	1318	1252	3.16
14	A'	1136	1080	2.46
15	A'	1081	1028	2.74
16	A'	993	943	2.49
17	A'	918	873	4.17
18	A'	578	549	0.56
19	A'	503	478	0.02
20	A'	264	251	0.98
21	A'	151	143	3.92
22	A"	3171	3013	23.49
23	A"	3103	2949	8.09
24	A"	1542	1466	11.01
25	A"	1316	1251	0.20
26	A"	1127	1071	1.44
27	A"	992	943	41.70
28	A"	848	806	7.23
29	A"	739	702	0.39
30	A"	470	447	4.48
31	A"	291	276	0.00
32	A"	174	165	0.01
33	A"	115	109	3.37

Atom	x (Å)	y (Å)	z (Å)
N1	-1.535	2.766	0.000
C2	-0.842	1.818	0.000
H3	1.071	0.842	0.000
C4	0.000	0.659	0.000
H5	-1.588	-0.709	0.000
C6	-0.505	-0.589	0.000
H7	0.000	-2.445	0.871
H8	0.000	-2.445	-0.871
C9	0.304	-1.850	0.000
H10	2.317	-2.632	0.000
H11	2.150	-1.115	-0.886
H12	2.150	-1.115	0.886
C13	1.816	-1.662	0.000

	N1	C2	H3	C4	H5	C6	H7	H8	C9	H10	H11	H12	C13
N1		1.1752	3.2392	2.6070	3.4760	3.5096	5.5025	5.5025	4.9697	6.6322	5.4251	5.4251	5.5538
C2	1.1752		2.1467	1.4319	2.6347	2.4297	4.4317	4.4317	3.8428	5.4571	4.2821	4.2821	4.3789
H3	3.2392	2.1467		1.0861	3.0782	2.1280	3.5652	3.5652	2.7996	3.6914	2.4044	2.4044	2.6130
C4	2.6070	1.4319	1.0861		2.0963	1.3460	3.2244	3.2244	2.5280	4.0254	2.9250	2.9250	2.9476
H5	3.4760	2.6347	3.0782	2.0963		1.0901	2.5094	2.5094	2.2097	4.3530	3.8629	3.8629	3.5355
C6	3.5096	2.4297	2.1280	1.3460	1.0901		2.1122	2.1122	1.4988	3.4841	2.8475	2.8475	2.5574
H7	5.5025	4.4317	3.5652	3.2244	2.5094	2.1122		1.7429	1.0978	2.4821	3.0782	2.5275	2.1611
H8	5.5025	4.4317	3.5652	3.2244	2.5094	2.1122	1.7429		1.0978	2.4821	2.5275	3.0782	2.1611
C9	4.9697	3.8428	2.7996	2.5280	2.2097	1.4988	1.0978	1.0978		2.1595	2.1753	2.1753	1.5242
H10	6.6322	5.4571	3.6914	4.0254	4.3530	3.4841	2.4821	2.4821	2.1595		1.7646	1.7646	1.0918
H11	5.4251	4.2821	2.4044	2.9250	3.8629	2.8475	3.0782	2.5275	2.1753	1.7646		1.7714	1.0929
H12	5.4251	4.2821	2.4044	2.9250	3.8629	2.8475	2.5275	3.0782	2.1753	1.7646	1.7714		1.0929
C13	5.5538	4.3789	2.6130	2.9476	3.5355	2.5574	2.1611	2.1611	1.5242	1.0918	1.0929	1.0929

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	179.840	C2	C4	H3	116.305
C2	C4	C6	121.979	H3	C4	C6	121.716
C4	C6	H5	118.371	C4	C6	C9	125.327
H5	C6	C9	116.302	C6	C9	H7	107.874
C6	C9	H8	107.874	C6	C9	C13	115.556
H7	C9	H8	105.086	H7	C9	C13	109.954
H8	C9	C13	109.954	C9	C13	H10	110.189
C9	C13	H11	111.376	C9	C13	H12	111.376
H10	C13	H11	107.743	H10	C13	H12	107.743
H11	C13	H12	108.266

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

using model chemistry: MP2/6-311G*

States and conformations

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