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	hartrees
Energy at 0K	-247.873127
Energy at 298.15K	-247.880292
Nuclear repulsion energy	196.599793

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3376	3074	3.11
2	A'	3324	3027	6.35
3	A'	3247	2957	40.89
4	A'	3173	2889	17.15
5	A'	3163	2880	28.91
6	A'	2569	2339	67.59
7	A'	1846	1681	33.16
8	A'	1604	1460	2.81
9	A'	1575	1434	5.58
10	A'	1533	1396	5.68
11	A'	1488	1355	11.38
12	A'	1434	1306	4.35
13	A'	1398	1273	2.33
14	A'	1190	1084	1.69
15	A'	1124	1023	3.68
16	A'	1045	951	2.85
17	A'	948	863	2.40
18	A'	615	560	0.58
19	A'	550	500	0.36
20	A'	276	252	2.07
21	A'	161	147	5.46
22	A"	3243	2953	42.59
23	A"	3189	2904	10.53
24	A"	1597	1454	7.18
25	A"	1390	1265	0.58
26	A"	1203	1096	3.53
27	A"	1089	992	35.96
28	A"	930	847	11.08
29	A"	796	725	0.02
30	A"	536	488	6.17
31	A"	301	274	0.02
32	A"	193	176	0.01
33	A"	132	120	4.06

Atom	x (Å)	y (Å)	z (Å)
N1	-1.527	2.751	0.000
C2	-0.863	1.827	0.000
H3	1.058	0.878	0.000
C4	0.000	0.670	0.000
H5	-1.568	-0.685	0.000
C6	-0.492	-0.564	0.000
H7	-0.015	-2.421	0.870
H8	-0.015	-2.421	-0.870
C9	0.302	-1.840	0.000
H10	2.287	-2.678	0.000
H11	2.170	-1.160	-0.884
H12	2.170	-1.160	0.884
C13	1.820	-1.694	0.000

	N1	C2	H3	C4	H5	C6	H7	H8	C9	H10	H11	H12	C13
N1		1.1383	3.1920	2.5815	3.4364	3.4731	5.4585	5.4585	4.9424	6.6356	5.4546	5.4546	5.5649
C2	1.1383		2.1422	1.4433	2.6085	2.4192	4.4179	4.4179	3.8475	5.4974	4.3480	4.3480	4.4270
H3	3.1920	2.1422		1.0779	3.0559	2.1167	3.5767	3.5767	2.8215	3.7632	2.4851	2.4851	2.6831
C4	2.5815	1.4433	1.0779		2.0724	1.3283	3.2111	3.2111	2.5282	4.0550	2.9734	2.9734	2.9838
H5	3.4364	2.6085	3.0559	2.0724		1.0833	2.4865	2.4865	2.1984	4.3404	3.8707	3.8707	3.5358
C6	3.4731	2.4192	2.1167	1.3283	1.0833		2.1054	2.1054	1.5030	3.4919	2.8675	2.8675	2.5736
H7	5.4585	4.4179	3.5767	3.2111	2.4865	2.1054		1.7398	1.0931	2.4747	3.0727	2.5228	2.1575
H8	5.4585	4.4179	3.5767	3.2111	2.4865	2.1054	1.7398		1.0931	2.4747	2.5228	3.0727	2.1575
C9	4.9424	3.8475	2.8215	2.5282	2.1984	1.5030	1.0931	1.0931		2.1548	2.1755	2.1755	1.5253
H10	6.6356	5.4974	3.7632	4.0550	4.3404	3.4919	2.4747	2.4747	2.1548		1.7607	1.7607	1.0893
H11	5.4546	4.3480	2.4851	2.9734	3.8707	2.8675	3.0727	2.5228	2.1755	1.7607		1.7686	1.0904
H12	5.4546	4.3480	2.4851	2.9734	3.8707	2.8675	2.5228	3.0727	2.1755	1.7607	1.7686		1.0904
C13	5.5649	4.4270	2.6831	2.9838	3.5358	2.5736	2.1575	2.1575	1.5253	1.0893	1.0904	1.0904

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	178.941	C2	C4	H3	115.594
C2	C4	C6	121.532	H3	C4	C6	122.874
C4	C6	H5	118.142	C4	C6	C9	126.386
H5	C6	C9	115.472	C6	C9	H7	107.329
C6	C9	H8	107.329	C6	C9	C13	116.390
H7	C9	H8	105.469	H7	C9	C13	109.869
H8	C9	C13	109.869	C9	C13	H10	109.879
C9	C13	H11	111.467	C9	C13	H12	111.467
H10	C13	H11	107.750	H10	C13	H12	107.750
H11	C13	H12	108.382

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

using model chemistry: HF/aug-cc-pVDZ

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	-0.153
2	C	-1.228
3	H	-0.595
4	C	1.635
5	H	-0.499
6	C	0.179
7	H	0.064
8	H	0.064
9	C	0.077
10	H	-0.139
11	H	-0.003
12	H	-0.003
13	C	0.602

	x	y	z	Total
	2.426	-4.722	0.000	5.309
CHELPG
AIM
ESP

<r²>	227.776
(<r²>)^1/2	15.092

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

using model chemistry: HF/aug-cc-pVDZ

States and conformations

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