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	hartrees
Energy at 0K	-247.975117
Energy at 298.15K	-247.981972
Nuclear repulsion energy	196.619682

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3119	3056	2.13
2	A'	3109	3046	4.93
3	A'	3093	3030	15.57
4	A'	2988	2928	13.18
5	A'	2952	2892	10.38
6	A'	2258	2213	31.36
7	A'	1696	1661	30.60
8	A'	1486	1456	14.18
9	A'	1444	1415	28.11
10	A'	1401	1373	17.56
11	A'	1362	1335	1.07
12	A'	1313	1287	0.90
13	A'	1281	1255	6.35
14	A'	1132	1109	5.92
15	A'	1093	1071	4.42
16	A'	994	974	3.96
17	A'	926	907	7.35
18	A'	581	570	1.19
19	A'	506	496	0.61
20	A'	271	266	0.84
21	A'	149	146	3.39
22	A"	3073	3010	16.79
23	A"	2982	2921	5.80
24	A"	1480	1450	15.46
25	A"	1256	1231	0.00
26	A"	1089	1067	0.61
27	A"	972	952	39.84
28	A"	865	847	10.84
29	A"	743	727	3.83
30	A"	484	475	4.92
31	A"	280	275	0.17
32	A"	195	191	0.59
33	A"	133	131	3.04

Atom	x (Å)	y (Å)	z (Å)
N1	-1.385	2.826	0.000
C2	-0.761	1.823	0.000
H3	1.092	0.754	0.000
C4	0.000	0.638	0.000
H5	-1.642	-0.688	0.000
C6	-0.546	-0.595	0.000
H7	-0.080	-2.462	0.876
H8	-0.080	-2.462	-0.876
C9	0.236	-1.856	0.000
H10	2.253	-2.655	0.000
H11	2.077	-1.123	-0.893
H12	2.077	-1.123	0.893
C13	1.739	-1.680	0.000

	N1	C2	H3	C4	H5	C6	H7	H8	C9	H10	H11	H12	C13
N1		1.1815	3.2300	2.5903	3.5238	3.5225	5.5177	5.5177	4.9552	6.5793	5.3275	5.3275	5.4836
C2	1.1815		2.1395	1.4089	2.6613	2.4276	4.4272	4.4272	3.8121	5.3984	4.1872	4.1872	4.3040
H3	3.2300	2.1395		1.0980	3.0904	2.1219	3.5332	3.5332	2.7467	3.6012	2.3000	2.3000	2.5185
C4	2.5903	1.4089	1.0980		2.1101	1.3481	3.2226	3.2226	2.5049	3.9899	2.8654	2.8654	2.8976
H5	3.5238	2.6613	3.0904	2.1101		1.0992	2.5213	2.5213	2.2110	4.3634	3.8487	3.8487	3.5229
C6	3.5225	2.4276	2.1219	1.3481	1.0992		2.1153	2.1153	1.4842	3.4761	2.8208	2.8208	2.5299
H7	5.5177	4.4272	3.5332	3.2226	2.5213	2.1153		1.7528	1.1113	2.4993	3.0939	2.5381	2.1645
H8	5.5177	4.4272	3.5332	3.2226	2.5213	2.1153	1.7528		1.1113	2.4993	2.5381	3.0939	2.1645
C9	4.9552	3.8121	2.7467	2.5049	2.2110	1.4842	1.1113	1.1113		2.1701	2.1734	2.1734	1.5133
H10	6.5793	5.3984	3.6012	3.9899	4.3634	3.4761	2.4993	2.4993	2.1701		1.7818	1.7818	1.1023
H11	5.3275	4.1872	2.3000	2.8654	3.8487	2.8208	3.0939	2.5381	2.1734	1.7818		1.7856	1.1053
H12	5.3275	4.1872	2.3000	2.8654	3.8487	2.8208	2.5381	3.0939	2.1734	1.7818	1.7856		1.1053
C13	5.4836	4.3040	2.5185	2.8976	3.5229	2.5299	2.1645	2.1645	1.5133	1.1023	1.1053	1.1053

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	179.201	C2	C4	H3	116.631
C2	C4	C6	123.391	H3	C4	C6	119.978
C4	C6	H5	118.782	C4	C6	C9	124.290
H5	C6	C9	116.927	C6	C9	H7	108.320
C6	C9	H8	108.320	C6	C9	C13	115.127
H7	C9	H8	104.119	H7	C9	C13	110.179
H8	C9	C13	110.179	C9	C13	H10	111.158
C9	C13	H11	111.240	C9	C13	H12	111.240
H10	C13	H11	107.635	H10	C13	H12	107.635
H11	C13	H12	107.756

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

using model chemistry: LSDA/6-31G

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	-0.233
2	C	-0.011
3	H	0.197
4	C	-0.101
5	H	0.180
6	C	-0.065
7	H	0.196
8	H	0.196
9	C	-0.386
10	H	0.179
11	H	0.181
12	H	0.181
13	C	-0.513

	x	y	z	Total
	2.047	-4.566	0.000	5.004
CHELPG
AIM
ESP

	x	y	z
x	7.797	-1.933	0.000
y	-1.933	13.058	0.000
z	0.000	0.000	4.973

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/6-31G

States and conformations

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