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	hartrees
Energy at 0K	-249.454339
Energy at 298.15K	-249.461178
Nuclear repulsion energy	196.943996

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3183	3061	1.57
2	A'	3159	3037	5.07
3	A'	3119	2999	20.95
4	A'	3042	2925	16.70
5	A'	3013	2898	13.05
6	A'	2340	2250	30.74
7	A'	1704	1638	30.09
8	A'	1500	1443	5.36
9	A'	1455	1399	16.22
10	A'	1415	1361	6.24
11	A'	1379	1326	5.50
12	A'	1334	1283	2.21
13	A'	1293	1244	1.73
14	A'	1116	1073	3.19
15	A'	1071	1030	5.40
16	A'	989	951	1.24
17	A'	903	869	5.30
18	A'	581	558	0.71
19	A'	512	493	0.03
20	A'	257	247	1.42
21	A'	145	139	4.04
22	A"	3110	2990	21.74
23	A"	3033	2916	6.54
24	A"	1495	1438	8.75
25	A"	1285	1236	0.19
26	A"	1101	1058	1.94
27	A"	1001	963	32.68
28	A"	859	826	8.07
29	A"	736	708	0.72
30	A"	491	472	5.21
31	A"	275	264	0.01
32	A"	181	174	0.07
33	A"	128	123	3.63

Atom	x (Å)	y (Å)	z (Å)
N1	-1.449	2.789	0.000
C2	-0.810	1.828	0.000
H3	1.071	0.829	0.000
C4	0.000	0.661	0.000
H5	-1.596	-0.675	0.000
C6	-0.515	-0.571	0.000
H7	-0.062	-2.430	0.867
H8	-0.062	-2.430	-0.867
C9	0.263	-1.842	0.000
H10	2.247	-2.690	0.000
H11	2.130	-1.171	-0.883
H12	2.130	-1.171	0.883
C13	1.776	-1.706	0.000

	N1	C2	H3	C4	H5	C6	H7	H8	C9	H10	H11	H12	C13
N1		1.1540	3.1926	2.5745	3.4667	3.4871	5.4693	5.4693	4.9373	6.6087	5.4107	5.4107	5.5325
C2	1.1540		2.1296	1.4206	2.6237	2.4171	4.4095	4.4095	3.8238	5.4547	4.2920	4.2920	4.3793
H3	3.1926	2.1296		1.0837	3.0616	2.1151	3.5574	3.5574	2.7899	3.7097	2.4295	2.4295	2.6311
C4	2.5745	1.4206	1.0837		2.0816	1.3353	3.2111	3.2111	2.5168	4.0343	2.9455	2.9455	2.9594
H5	3.4667	2.6237	3.0616	2.0816		1.0861	2.4872	2.4872	2.1957	4.3392	3.8620	3.8620	3.5267
C6	3.4871	2.4171	2.1151	1.3353	1.0861		2.1008	2.1008	1.4906	3.4810	2.8530	2.8530	2.5572
H7	5.4693	4.4095	3.5574	3.2111	2.4872	2.1008		1.7333	1.0969	2.4798	3.0749	2.5284	2.1576
H8	5.4693	4.4095	3.5574	3.2111	2.4872	2.1008	1.7333		1.0969	2.4798	2.5284	3.0749	2.1576
C9	4.9373	3.8238	2.7899	2.5168	2.1957	1.4906	1.0969	1.0969		2.1569	2.1716	2.1716	1.5189
H10	6.6087	5.4547	3.7097	4.0343	4.3392	3.4810	2.4798	2.4798	2.1569		1.7606	1.7606	1.0904
H11	5.4107	4.2920	2.4295	2.9455	3.8620	2.8530	3.0749	2.5284	2.1716	1.7606		1.7667	1.0917
H12	5.4107	4.2920	2.4295	2.9455	3.8620	2.8530	2.5284	3.0749	2.1716	1.7606	1.7667		1.0917
C13	5.5325	4.3793	2.6311	2.9594	3.5267	2.5572	2.1576	2.1576	1.5189	1.0904	1.0917	1.0917

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	178.905	C2	C4	H3	115.859
C2	C4	C6	122.549	H3	C4	C6	121.592
C4	C6	H5	118.190	C4	C6	C9	125.813
H5	C6	C9	115.997	C6	C9	H7	107.593
C6	C9	H8	107.593	C6	C9	C13	116.358
H7	C9	H8	104.388	H7	C9	C13	110.100
H8	C9	C13	110.100	C9	C13	H10	110.429
C9	C13	H11	111.526	C9	C13	H12	111.526
H10	C13	H11	107.581	H10	C13	H12	107.581
H11	C13	H12	108.023

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

using model chemistry: B3PW91/cc-pVTZ

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	-0.110
2	C	-0.031
3	H	0.142
4	C	-0.133
5	H	0.131
6	C	-0.094
7	H	0.099
8	H	0.099
9	C	-0.109
10	H	0.102
11	H	0.100
12	H	0.100
13	C	-0.298

	x	y	z	Total
	2.179	-4.498	0.000	4.998
CHELPG
AIM
ESP

<r²>	225.345
(<r²>)^1/2	15.011

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

using model chemistry: B3PW91/cc-pVTZ

States and conformations

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