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	hartrees
Energy at 0K	-244.794147
Energy at 298.15K	-244.801017
Nuclear repulsion energy	195.432981

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3757	3067	0.35
2	A'	3732	3047	17.97
3	A'	3700	3021	27.60
4	A'	3593	2933	0.78
5	A'	3574	2919	1.00
6	A'	2736	2234	3.81
7	A'	2046	1670	17.50
8	A'	1840	1502	0.64
9	A'	1808	1477	0.41
10	A'	1743	1423	0.61
11	A'	1661	1356	25.84
12	A'	1537	1255	0.72
13	A'	1503	1227	0.96
14	A'	1308	1068	1.48
15	A'	1225	1001	0.00
16	A'	1112	908	2.48
17	A'	1042	851	0.55
18	A'	651	532	0.85
19	A'	573	468	0.33
20	A'	289	236	1.60
21	A'	166	136	3.15
22	A"	3758	3069	1.00
23	A"	3696	3018	0.17
24	A"	1835	1498	2.33
25	A"	1523	1244	0.01
26	A"	1323	1080	0.27
27	A"	1202	981	12.94
28	A"	1009	823	6.59
29	A"	881	719	0.36
30	A"	544	445	4.84
31	A"	291	238	0.16
32	A"	189	155	0.64
33	A"	109	89	2.24

Atom	x (Å)	y (Å)	z (Å)
N1	-1.508	2.794	0.000
C2	-0.841	1.849	0.000
H3	1.066	0.844	0.000
C4	0.000	0.657	0.000
H5	-1.584	-0.686	0.000
C6	-0.505	-0.561	0.000
H7	-0.023	-2.443	0.873
H8	-0.023	-2.443	-0.873
C9	0.285	-1.866	0.000
H10	2.283	-2.691	0.000
H11	2.153	-1.174	-0.881
H12	2.153	-1.174	0.881
C13	1.816	-1.711	0.000

	N1	C2	H3	C4	H5	C6	H7	H8	C9	H10	H11	H12	C13
N1		1.1565	3.2295	2.6154	3.4812	3.5016	5.5133	5.5133	4.9934	6.6674	5.4703	5.4703	5.5983
C2	1.1565		2.1564	1.4589	2.6414	2.4329	4.4556	4.4556	3.8821	5.5109	4.3453	4.3453	4.4421
H3	3.2295	2.1564		1.0824	3.0602	2.1070	3.5708	3.5708	2.8204	3.7380	2.4553	2.4553	2.6620
C4	2.6154	1.4589	1.0824		2.0770	1.3181	3.2209	3.2209	2.5395	4.0522	2.9607	2.9607	2.9840
H5	3.4812	2.6414	3.0602	2.0770		1.0868	2.5074	2.5074	2.2104	4.3557	3.8708	3.8708	3.5514
C6	3.5016	2.4329	2.1070	1.3181	1.0868		2.1303	2.1303	1.5258	3.5082	2.8665	2.8665	2.5901
H7	5.5133	4.4556	3.5708	3.2209	2.5074	2.1303		1.7466	1.0908	2.4778	3.0701	2.5191	2.1637
H8	5.5133	4.4556	3.5708	3.2209	2.5074	2.1303	1.7466		1.0908	2.4778	2.5191	3.0701	2.1637
C9	4.9934	3.8821	2.8204	2.5395	2.2104	1.5258	1.0908	1.0908		2.1614	2.1789	2.1789	1.5394
H10	6.6674	5.5109	3.7380	4.0522	4.3557	3.5082	2.4778	2.4778	2.1614		1.7593	1.7593	1.0857
H11	5.4703	4.3453	2.4553	2.9607	3.8708	2.8665	3.0701	2.5191	2.1789	1.7593		1.7629	1.0856
H12	5.4703	4.3453	2.4553	2.9607	3.8708	2.8665	2.5191	3.0701	2.1789	1.7593	1.7629		1.0856
C13	5.5983	4.4421	2.6620	2.9840	3.5514	2.5901	2.1637	2.1637	1.5394	1.0857	1.0856	1.0856

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	179.940	C2	C4	H3	115.306
C2	C4	C6	122.263	H3	C4	C6	122.432
C4	C6	H5	119.140	C4	C6	C9	126.337
H5	C6	C9	114.524	C6	C9	H7	107.851
C6	C9	H8	107.851	C6	C9	C13	115.344
H7	C9	H8	106.381	H7	C9	C13	109.514
H8	C9	C13	109.514	C9	C13	H10	109.634
C9	C13	H11	111.029	C9	C13	H12	111.029
H10	C13	H11	108.244	H10	C13	H12	108.244
H11	C13	H12	108.575

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

using model chemistry: HF/STO-3G

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	-0.199
2	C	0.068
3	H	0.088
4	C	-0.075
5	H	0.078
6	C	-0.016
7	H	0.071
8	H	0.071
9	C	-0.102
10	H	0.066
11	H	0.064
12	H	0.064
13	C	-0.178

	x	y	z	Total
	1.687	-3.406	0.000	3.801
CHELPG
AIM
ESP

	x	y	z
x	4.117	-0.855	0.000
y	-0.855	7.210	0.000
z	0.000	0.000	2.244

<r²>	227.875
(<r²>)^1/2	15.096

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

using model chemistry: HF/STO-3G

States and conformations

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