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	hartrees
Energy at 0K	-249.302126
Energy at 298.15K	-249.308990
Nuclear repulsion energy	195.611238

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3217	3081	2.95
2	A'	3185	3051	9.45
3	A'	3148	3015	26.49
4	A'	3058	2928	18.81
5	A'	3026	2898	18.29
6	A'	2304	2207	33.43
7	A'	1722	1649	25.77
8	A'	1549	1484	9.47
9	A'	1512	1448	16.59
10	A'	1461	1400	9.81
11	A'	1414	1354	3.19
12	A'	1369	1311	1.42
13	A'	1333	1277	4.83
14	A'	1139	1091	2.59
15	A'	1104	1057	2.83
16	A'	1013	970	4.65
17	A'	916	878	5.26
18	A'	588	563	0.48
19	A'	513	491	0.20
20	A'	263	252	1.10
21	A'	148	142	3.59
22	A"	3141	3008	29.29
23	A"	3055	2926	11.12
24	A"	1545	1480	11.05
25	A"	1314	1258	0.04
26	A"	1137	1089	1.04
27	A"	1017	974	41.39
28	A"	892	855	10.14
29	A"	768	736	2.34
30	A"	485	464	4.10
31	A"	276	265	0.03
32	A"	179	171	0.04
33	A"	123	118	3.64

Atom	x (Å)	y (Å)	z (Å)
N1	-1.432	2.827	0.000
C2	-0.791	1.842	0.000
H3	1.076	0.810	0.000
C4	0.000	0.660	0.000
H5	-1.614	-0.682	0.000
C6	-0.529	-0.579	0.000
H7	-0.069	-2.452	0.873
H8	-0.069	-2.452	-0.873
C9	0.250	-1.861	0.000
H10	2.246	-2.707	0.000
H11	2.124	-1.183	-0.888
H12	2.124	-1.183	0.888
C13	1.772	-1.721	0.000

	N1	C2	H3	C4	H5	C6	H7	H8	C9	H10	H11	H12	C13
N1		1.1754	3.2191	2.5979	3.5144	3.5238	5.5223	5.5223	4.9809	6.6456	5.4329	5.4329	5.5635
C2	1.1754		2.1337	1.4226	2.6552	2.4352	4.4415	4.4415	3.8467	5.4703	4.2938	4.2938	4.3891
H3	3.2191	2.1337		1.0864	3.0759	2.1223	3.5659	3.5659	2.7955	3.7065	2.4199	2.4199	2.6244
C4	2.5979	1.4226	1.0864		2.0991	1.3470	3.2332	3.2332	2.5332	4.0476	2.9486	2.9486	2.9677
H5	3.5144	2.6552	3.0759	2.0991		1.0896	2.5060	2.5060	2.2050	4.3589	3.8741	3.8741	3.5413
C6	3.5238	2.4352	2.1223	1.3470	1.0896		2.1175	2.1175	1.5003	3.4976	2.8620	2.8620	2.5688
H7	5.5223	4.4415	3.5659	3.2332	2.5060	2.1175		1.7453	1.1015	2.4877	3.0856	2.5344	2.1649
H8	5.5223	4.4415	3.5659	3.2332	2.5060	2.1175	1.7453		1.1015	2.4877	2.5344	3.0856	2.1649
C9	4.9809	3.8467	2.7955	2.5332	2.2050	1.5003	1.1015	1.1015		2.1684	2.1817	2.1817	1.5284
H10	6.6456	5.4703	3.7065	4.0476	4.3589	3.4976	2.4877	2.4877	2.1684		1.7682	1.7682	1.0946
H11	5.4329	4.2938	2.4199	2.9486	3.8741	2.8620	3.0856	2.5344	2.1817	1.7682		1.7751	1.0960
H12	5.4329	4.2938	2.4199	2.9486	3.8741	2.8620	2.5344	3.0856	2.1817	1.7682	1.7751		1.0960
C13	5.5635	4.3891	2.6244	2.9677	3.5413	2.5688	2.1649	2.1649	1.5284	1.0946	1.0960	1.0960

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	179.269	C2	C4	H3	115.867
C2	C4	C6	123.080	H3	C4	C6	121.054
C4	C6	H5	118.585	C4	C6	C9	125.590
H5	C6	C9	115.825	C6	C9	H7	107.968
C6	C9	H8	107.968	C6	C9	C13	116.019
H7	C9	H8	104.785	H7	C9	C13	109.745
H8	C9	C13	109.745	C9	C13	H10	110.428
C9	C13	H11	111.404	C9	C13	H12	111.404
H10	C13	H11	107.644	H10	C13	H12	107.644
H11	C13	H12	108.155

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

using model chemistry: B3PW91/6-31G

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	-0.299
2	C	0.057
3	H	0.209
4	C	-0.110
5	H	0.186
6	C	-0.078
7	H	0.189
8	H	0.189
9	C	-0.369
10	H	0.173
11	H	0.173
12	H	0.173
13	C	-0.490

	x	y	z	Total
	2.089	-4.464	0.000	4.928
CHELPG
AIM
ESP

<r²>	227.664
(<r²>)^1/2	15.089

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

using model chemistry: B3PW91/6-31G

States and conformations

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