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	hartrees
Energy at 0K	-244.948314
Energy at 298.15K	-244.954702
Nuclear repulsion energy	194.339625

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3473	3110	0.12
2	A'	3423	3065	5.23
3	A'	3416	3059	27.00
4	A'	3303	2958	0.22
5	A'	3292	2948	5.50
6	A'	2299	2059	7.15
7	A'	1789	1602	28.61
8	A'	1649	1477	7.30
9	A'	1597	1430	12.72
10	A'	1534	1374	6.37
11	A'	1462	1309	8.76
12	A'	1363	1220	0.66
13	A'	1329	1190	5.13
14	A'	1189	1065	2.58
15	A'	1119	1002	0.66
16	A'	1026	919	1.85
17	A'	964	864	4.15
18	A'	589	527	1.46
19	A'	509	456	0.77
20	A'	264	237	0.88
21	A'	146	131	1.75
22	A"	3470	3108	0.03
23	A"	3380	3027	0.91
24	A"	1643	1471	7.98
25	A"	1353	1211	0.19
26	A"	1165	1043	0.21
27	A"	1027	920	23.03
28	A"	880	788	10.84
29	A"	774	693	3.05
30	A"	473	424	4.34
31	A"	262	235	0.00
32	A"	172	154	0.02
33	A"	121	108	2.02

Atom	x (Å)	y (Å)	z (Å)
N1	-1.465	2.843	0.000
C2	-0.799	1.834	0.000
H3	1.093	0.777	0.000
C4	0.000	0.639	0.000
H5	-1.633	-0.714	0.000
C6	-0.535	-0.601	0.000
H7	-0.032	-2.478	0.884
H8	-0.032	-2.478	-0.884
C9	0.270	-1.882	0.000
H10	2.301	-2.650	0.000
H11	2.106	-1.118	-0.894
H12	2.106	-1.118	0.894
C13	1.789	-1.677	0.000

	N1	C2	H3	C4	H5	C6	H7	H8	C9	H10	H11	H12	C13
N1		1.2083	3.2884	2.6459	3.5611	3.5670	5.5810	5.5810	5.0334	6.6601	5.4075	5.4075	5.5690
C2	1.2083		2.1682	1.4376	2.6811	2.4494	4.4685	4.4685	3.8672	5.4520	4.2377	4.2377	4.3620
H3	3.2884	2.1682		1.1019	3.1069	2.1332	3.5557	3.5557	2.7835	3.6335	2.3269	2.3269	2.5499
C4	2.6459	1.4376	1.1019		2.1208	1.3510	3.2408	3.2408	2.5361	4.0146	2.8852	2.8852	2.9266
H5	3.5611	2.6811	3.1069	2.1208		1.1029	2.5405	2.5405	2.2322	4.3843	3.8654	3.8654	3.5546
C6	3.5670	2.4494	2.1332	1.3510	1.1029		2.1353	2.1353	1.5133	3.4994	2.8364	2.8364	2.5615
H7	5.5810	4.4685	3.5557	3.2408	2.5405	2.1353		1.7689	1.1084	2.5014	3.0961	2.5347	2.1779
H8	5.5810	4.4685	3.5557	3.2408	2.5405	2.1353	1.7689		1.1084	2.5014	2.5347	3.0961	2.1779
C9	5.0334	3.8672	2.7835	2.5361	2.2322	1.5133	1.1084	1.1084		2.1717	2.1808	2.1808	1.5334
H10	6.6601	5.4520	3.6335	4.0146	4.3843	3.4994	2.5014	2.5014	2.1717		1.7844	1.7844	1.1001
H11	5.4075	4.2377	2.3269	2.8852	3.8654	2.8364	3.0961	2.5347	2.1808	1.7844		1.7870	1.1004
H12	5.4075	4.2377	2.3269	2.8852	3.8654	2.8364	2.5347	3.0961	2.1808	1.7844	1.7870		1.1004
C13	5.5690	4.3620	2.5499	2.9266	3.5546	2.5615	2.1779	2.1779	1.5334	1.1001	1.1004	1.1004

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	179.617	C2	C4	H3	116.639
C2	C4	C6	122.860	H3	C4	C6	120.500
C4	C6	H5	119.247	C4	C6	C9	124.507
H5	C6	C9	116.247	C6	C9	H7	108.071
C6	C9	H8	108.071	C6	C9	C13	114.432
H7	C9	H8	105.866	H7	C9	C13	110.012
H8	C9	C13	110.012	C9	C13	H10	110.012
C9	C13	H11	110.714	C9	C13	H12	110.714
H10	C13	H11	108.372	H10	C13	H12	108.372
H11	C13	H12	108.585

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

using model chemistry: LSDA/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	-0.177
2	C	0.053
3	H	0.124
4	C	-0.117
5	H	0.113
6	C	-0.064
7	H	0.111
8	H	0.111
9	C	-0.177
10	H	0.101
11	H	0.099
12	H	0.099
13	C	-0.276

	x	y	z	Total
	1.661	-3.533	0.000	3.904
CHELPG
AIM
ESP

	x	y	z
x	4.282	-1.345	0.000
y	-1.345	8.095	0.000
z	0.000	0.000	2.282

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/STO-3G

States and conformations

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