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	hartrees
Energy at 0K	-249.373697
Energy at 298.15K	-249.380334
Nuclear repulsion energy	194.058785

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3109	3092	3.07
2	A'	3082	3066	8.93
3	A'	3038	3022	28.36
4	A'	2969	2953	22.47
5	A'	2930	2914	19.78
6	A'	2220	2208	30.06
7	A'	1626	1617	28.01
8	A'	1475	1467	6.13
9	A'	1429	1421	15.56
10	A'	1385	1378	4.70
11	A'	1340	1333	9.73
12	A'	1301	1294	1.63
13	A'	1265	1259	1.55
14	A'	1073	1067	1.57
15	A'	1037	1031	6.45
16	A'	963	958	1.19
17	A'	861	857	5.31
18	A'	557	554	0.42
19	A'	489	486	0.03
20	A'	251	249	1.14
21	A'	142	141	3.93
22	A"	3032	3016	29.86
23	A"	2944	2929	10.46
24	A"	1471	1463	8.87
25	A"	1251	1244	0.38
26	A"	1069	1063	1.52
27	A"	960	955	33.06
28	A"	823	818	7.46
29	A"	716	712	0.43
30	A"	470	467	4.41
31	A"	270	268	0.02
32	A"	170	169	0.08
33	A"	122	121	3.63

Atom	x (Å)	y (Å)	z (Å)
N1	-1.447	2.850	0.000
C2	-0.809	1.859	0.000
H3	1.081	0.841	0.000
C4	0.000	0.675	0.000
H5	-1.618	-0.678	0.000
C6	-0.527	-0.576	0.000
H7	-0.079	-2.462	0.876
H8	-0.079	-2.462	-0.876
C9	0.254	-1.870	0.000
H10	2.249	-2.755	0.000
H11	2.157	-1.220	-0.892
H12	2.157	-1.220	0.892
C13	1.791	-1.754	0.000

	N1	C2	H3	C4	H5	C6	H7	H8	C9	H10	H11	H12	C13
N1		1.1783	3.2290	2.6115	3.5314	3.5470	5.5540	5.5540	5.0163	6.7135	5.5087	5.5087	5.6280
C2	1.1783		2.1469	1.4335	2.6625	2.4512	4.4684	4.4684	3.8770	5.5353	4.3674	4.3674	4.4510
H3	3.2290	2.1469		1.0938	3.0971	2.1429	3.6080	3.6080	2.8338	3.7808	2.4901	2.4901	2.6898
C4	2.6115	1.4335	1.0938		2.1093	1.3576	3.2578	3.2578	2.5577	4.1020	3.0071	3.0071	3.0181
H5	3.5314	2.6625	3.0971	2.1093		1.0963	2.5136	2.5136	2.2193	4.3896	3.9171	3.9171	3.5751
C6	3.5470	2.4512	2.1429	1.3576	1.0963		2.1267	2.1267	1.5109	3.5287	2.9007	2.9007	2.5999
H7	5.5540	4.4684	3.6080	3.2578	2.5136	2.1267		1.7511	1.1080	2.5040	3.1092	2.5577	2.1828
H8	5.5540	4.4684	3.6080	3.2578	2.5136	2.1267	1.7511		1.1080	2.5040	2.5577	3.1092	2.1828
C9	5.0163	3.8770	2.8338	2.5577	2.2193	1.5109	1.1080	1.1080		2.1825	2.2002	2.2002	1.5416
H10	6.7135	5.5353	3.7808	4.1020	4.3896	3.5287	2.5040	2.5040	2.1825		1.7782	1.7782	1.1011
H11	5.5087	4.3674	2.4901	3.0071	3.9171	2.9007	3.1092	2.5577	2.2002	1.7782		1.7848	1.1024
H12	5.5087	4.3674	2.4901	3.0071	3.9171	2.9007	2.5577	3.1092	2.2002	1.7782	1.7848		1.1024
C13	5.6280	4.4510	2.6898	3.0181	3.5751	2.5999	2.1828	2.1828	1.5416	1.1011	1.1024	1.1024

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	178.421	C2	C4	H3	115.662
C2	C4	C6	122.826	H3	C4	C6	121.512
C4	C6	H5	118.147	C4	C6	C9	126.074
H5	C6	C9	115.778	C6	C9	H7	107.596
C6	C9	H8	107.596	C6	C9	C13	116.792
H7	C9	H8	104.403	H7	C9	C13	109.855
H8	C9	C13	109.855	C9	C13	H10	110.234
C9	C13	H11	111.562	C9	C13	H12	111.562
H10	C13	H11	107.607	H10	C13	H12	107.607
H11	C13	H12	108.096

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

using model chemistry: BLYP/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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Number	Element	Mulliken
1	N	-0.513
2	C	-0.378
3	H	0.150
4	C	0.523
5	H	0.137
6	C	0.087
7	H	0.160
8	H	0.160
9	C	-0.242
10	H	0.151
11	H	0.158
12	H	0.158
13	C	-0.553

	x	y	z	Total
	2.186	-4.607	0.000	5.099
CHELPG
AIM
ESP

<r²>	232.599
(<r²>)^1/2	15.251

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

using model chemistry: BLYP/6-31+G**

States and conformations

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