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	hartrees
Energy at 0K	-247.737517
Energy at 298.15K	-247.744699
Nuclear repulsion energy	196.777205

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3395	3066	3.81
2	A'	3340	3015	9.82
3	A'	3270	2952	36.72
4	A'	3195	2885	20.76
5	A'	3175	2866	26.06
6	A'	2543	2296	59.27
7	A'	1867	1686	24.81
8	A'	1665	1503	6.56
9	A'	1637	1478	8.23
10	A'	1583	1429	7.42
11	A'	1537	1388	5.07
12	A'	1481	1337	2.57
13	A'	1448	1307	4.86
14	A'	1216	1098	0.96
15	A'	1161	1048	1.50
16	A'	1072	968	8.38
17	A'	956	863	3.03
18	A'	628	567	0.20
19	A'	558	503	0.01
20	A'	285	257	1.64
21	A'	165	149	4.83
22	A"	3267	2950	42.33
23	A"	3200	2889	14.24
24	A"	1659	1498	9.24
25	A"	1427	1288	0.32
26	A"	1250	1129	2.18
27	A"	1128	1018	48.91
28	A"	993	897	12.01
29	A"	839	758	1.18
30	A"	527	476	4.33
31	A"	292	264	0.00
32	A"	189	170	0.11
33	A"	124	112	3.95

Atom	x (Å)	y (Å)	z (Å)
N1	-1.464	2.786	0.000
C2	-0.816	1.838	0.000
H3	1.057	0.838	0.000
C4	0.000	0.664	0.000
H5	-1.583	-0.673	0.000
C6	-0.512	-0.563	0.000
H7	-0.049	-2.429	0.865
H8	-0.049	-2.429	-0.865
C9	0.265	-1.849	0.000
H10	2.248	-2.695	0.000
H11	2.139	-1.185	-0.878
H12	2.139	-1.185	0.878
C13	1.788	-1.714	0.000

	N1	C2	H3	C4	H5	C6	H7	H8	C9	H10	H11	H12	C13
N1		1.1485	3.1861	2.5786	3.4616	3.4822	5.4725	5.4725	4.9476	6.6199	5.4342	5.4342	5.5525
C2	1.1485		2.1235	1.4301	2.6253	2.4202	4.4206	4.4206	3.8424	5.4714	4.3183	4.3183	4.4045
H3	3.1861	2.1235		1.0714	3.0418	2.1038	3.5562	3.5562	2.8019	3.7285	2.4573	2.4573	2.6553
C4	2.5786	1.4301	1.0714		2.0717	1.3293	3.2116	3.2116	2.5269	4.0415	2.9609	2.9609	2.9751
H5	3.4616	2.6253	3.0418	2.0717		1.0763	2.4864	2.4864	2.1902	4.3315	3.8582	3.8582	3.5274
C6	3.4822	2.4202	2.1038	1.3293	1.0763		2.1080	2.1080	1.5026	3.4875	2.8613	2.8613	2.5717
H7	5.4725	4.4206	3.5562	3.2116	2.4864	2.1080		1.7302	1.0876	2.4692	3.0617	2.5169	2.1522
H8	5.4725	4.4206	3.5562	3.2116	2.4864	2.1080	1.7302		1.0876	2.4692	2.5169	3.0617	2.1522
C9	4.9476	3.8424	2.8019	2.5269	2.1902	1.5026	1.0876	1.0876		2.1559	2.1736	2.1736	1.5285
H10	6.6199	5.4714	3.7285	4.0415	4.3315	3.4875	2.4692	2.4692	2.1559		1.7496	1.7496	1.0831
H11	5.4342	4.3183	2.4573	2.9609	3.8582	2.8613	3.0617	2.5169	2.1736	1.7496		1.7566	1.0839
H12	5.4342	4.3183	2.4573	2.9609	3.8582	2.8613	2.5169	3.0617	2.1736	1.7496	1.7566		1.0839
C13	5.5525	4.4045	2.6553	2.9751	3.5274	2.5717	2.1522	2.1522	1.5285	1.0831	1.0839	1.0839

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	179.513	C2	C4	H3	115.429
C2	C4	C6	122.536	H3	C4	C6	122.034
C4	C6	H5	118.521	C4	C6	C9	126.212
H5	C6	C9	115.267	C6	C9	H7	107.864
C6	C9	H8	107.864	C6	C9	C13	116.076
H7	C9	H8	105.385	H7	C9	C13	109.553
H8	C9	C13	109.553	C9	C13	H10	110.109
C9	C13	H11	111.479	C9	C13	H12	111.479
H10	C13	H11	107.683	H10	C13	H12	107.683
H11	C13	H12	108.251

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

using model chemistry: HF/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	CHELPG
1	N	-0.311	-0.570
2	C	0.033	0.577
3	H	0.237	0.192
4	C	-0.118	-0.414
5	H	0.211	0.112
6	C	-0.097	-0.045
7	H	0.186	-0.016
8	H	0.186	-0.016
9	C	-0.359	0.215
10	H	0.169	0.042
11	H	0.165	0.040
12	H	0.165	0.040
13	C	-0.465	-0.156

	x	y	z	Total
	2.209	-4.637	0.000	5.136
CHELPG	2.203	-4.567	0.000	5.071
AIM
ESP

	x	y	z
x	7.224	-1.390	0.000
y	-1.390	11.764	0.000
z	0.000	0.000	4.732

<r²>	227.180
(<r²>)^1/2	15.072

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

using model chemistry: HF/6-31G

States and conformations

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