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	hartrees
Energy at 0K	-249.420770
Energy at 298.15K	-249.427590
Nuclear repulsion energy	194.305658

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3216	3091	5.36
2	A'	3176	3053	13.00
3	A'	3139	3017	41.67
4	A'	3046	2927	21.11
5	A'	3023	2905	24.89
6	A'	2256	2168	36.49
7	A'	1696	1630	24.90
8	A'	1532	1473	10.15
9	A'	1498	1440	22.13
10	A'	1445	1389	13.29
11	A'	1395	1341	2.80
12	A'	1343	1291	2.28
13	A'	1315	1264	6.12
14	A'	1127	1083	2.81
15	A'	1088	1045	2.32
16	A'	994	956	6.08
17	A'	901	866	6.66
18	A'	577	554	0.25
19	A'	512	492	0.61
20	A'	262	252	1.09
21	A'	149	143	3.08
22	A"	3134	3012	46.72
23	A"	3056	2937	15.01
24	A"	1530	1470	12.71
25	A"	1290	1240	0.12
26	A"	1121	1078	2.28
27	A"	1014	974	52.90
28	A"	883	849	9.71
29	A"	757	728	4.17
30	A"	489	470	3.06
31	A"	274	263	0.24
32	A"	177	170	0.10
33	A"	127	122	2.99

Atom	x (Å)	y (Å)	z (Å)
N1	-1.448	2.848	0.000
C2	-0.806	1.854	0.000
H3	1.075	0.823	0.000
C4	0.000	0.665	0.000
H5	-1.616	-0.686	0.000
C6	-0.529	-0.584	0.000
H7	-0.063	-2.464	0.875
H8	-0.063	-2.464	-0.875
C9	0.256	-1.875	0.000
H10	2.263	-2.722	0.000
H11	2.141	-1.194	-0.889
H12	2.141	-1.194	0.889
C13	1.789	-1.733	0.000

	N1	C2	H3	C4	H5	C6	H7	H8	C9	H10	H11	H12	C13
N1		1.1842	3.2357	2.6198	3.5388	3.5533	5.5596	5.5596	5.0214	6.6935	5.4790	5.4790	5.6100
C2	1.1842		2.1448	1.4357	2.6662	2.4533	4.4680	4.4680	3.8768	5.5094	4.3320	4.3320	4.4271
H3	3.2357	2.1448		1.0869	3.0858	2.1343	3.5877	3.5877	2.8200	3.7391	2.4490	2.4490	2.6543
C4	2.6198	1.4357	1.0869		2.1068	1.3568	3.2504	3.2504	2.5532	4.0737	2.9722	2.9722	2.9923
H5	3.5388	2.6662	3.0858	2.1068		1.0915	2.5173	2.5173	2.2172	4.3802	3.8941	3.8941	3.5622
C6	3.5533	2.4533	2.1343	1.3568	1.0915		2.1257	2.1257	1.5110	3.5165	2.8800	2.8800	2.5875
H7	5.5596	4.4680	3.5877	3.2504	2.5173	2.1257		1.7499	1.1023	2.4984	3.0959	2.5443	2.1752
H8	5.5596	4.4680	3.5877	3.2504	2.5173	2.1257	1.7499		1.1023	2.4984	2.5443	3.0959	2.1752
C9	5.0214	3.8768	2.8200	2.5532	2.2172	1.5110	1.1023	1.1023		2.1782	2.1927	2.1927	1.5396
H10	6.6935	5.5094	3.7391	4.0737	4.3802	3.5165	2.4984	2.4984	2.1782		1.7717	1.7717	1.0965
H11	5.4790	4.3320	2.4490	2.9722	3.8941	2.8800	3.0959	2.5443	2.1927	1.7717		1.7778	1.0975
H12	5.4790	4.3320	2.4490	2.9722	3.8941	2.8800	2.5443	3.0959	2.1927	1.7717	1.7778		1.0975
C13	5.6100	4.4271	2.6543	2.9923	3.5622	2.5875	2.1752	2.1752	1.5396	1.0965	1.0975	1.0975

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	178.716	C2	C4	H3	115.784
C2	C4	C6	122.902	H3	C4	C6	121.314
C4	C6	H5	118.344	C4	C6	C9	125.736
H5	C6	C9	115.920	C6	C9	H7	107.842
C6	C9	H8	107.842	C6	C9	C13	116.027
H7	C9	H8	105.081	H7	C9	C13	109.735
H8	C9	C13	109.735	C9	C13	H10	110.306
C9	C13	H11	111.394	C9	C13	H12	111.394
H10	C13	H11	107.709	H10	C13	H12	107.709
H11	C13	H12	108.175

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

using model chemistry: B3LYP/LANL2DZ

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	-0.032
2	C	-0.184
3	H	0.253
4	C	-0.201
5	H	0.230
6	C	-0.108
7	H	0.209
8	H	0.209
9	C	-0.355
10	H	0.210
11	H	0.205
12	H	0.205
13	C	-0.641

	x	y	z	Total
	2.152	-4.637	0.000	5.112
CHELPG
AIM
ESP

	x	y	z
x	7.677	-1.825	0.000
y	-1.825	12.715	0.000
z	0.000	0.000	5.126

<r²>	231.001
(<r²>)^1/2	15.199

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

using model chemistry: B3LYP/LANL2DZ

States and conformations

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