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	hartrees
Energy at 0K	-249.360814
Energy at 298.15K	-249.367468
Nuclear repulsion energy	194.310061

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3109	3085	4.09
2	A'	3085	3061	9.12
3	A'	3048	3025	26.45
4	A'	2976	2953	18.41
5	A'	2934	2911	18.81
6	A'	2236	2219	18.16
7	A'	1638	1626	25.86
8	A'	1485	1474	4.30
9	A'	1439	1428	10.10
10	A'	1393	1382	2.82
11	A'	1346	1335	12.66
12	A'	1305	1295	0.78
13	A'	1269	1259	2.07
14	A'	1078	1070	1.51
15	A'	1041	1033	5.93
16	A'	967	960	1.22
17	A'	866	860	3.85
18	A'	559	555	0.48
19	A'	492	488	0.03
20	A'	252	250	1.19
21	A'	142	141	3.69
22	A"	3041	3018	29.22
23	A"	2949	2927	13.89
24	A"	1479	1468	5.56
25	A"	1257	1247	0.13
26	A"	1073	1065	0.90
27	A"	969	962	22.59
28	A"	823	816	6.79
29	A"	719	713	0.42
30	A"	476	473	5.46
31	A"	271	269	0.01
32	A"	172	170	0.01
33	A"	121	120	3.75

Atom	x (Å)	y (Å)	z (Å)
N1	-1.450	2.842	0.000
C2	-0.807	1.856	0.000
H3	1.082	0.834	0.000
C4	0.000	0.673	0.000
H5	-1.617	-0.679	0.000
C6	-0.526	-0.576	0.000
H7	-0.075	-2.462	0.875
H8	-0.075	-2.462	-0.875
C9	0.256	-1.868	0.000
H10	2.256	-2.742	0.000
H11	2.152	-1.207	-0.891
H12	2.152	-1.207	0.891
C13	1.790	-1.744	0.000

	N1	C2	H3	C4	H5	C6	H7	H8	C9	H10	H11	H12	C13
N1		1.1775	3.2316	2.6091	3.5241	3.5406	5.5488	5.5488	5.0095	6.7014	5.4920	5.4920	5.6156
C2	1.1775		2.1473	1.4318	2.6606	2.4480	4.4660	4.4660	3.8726	5.5240	4.3506	4.3506	4.4392
H3	3.2316	2.1473		1.0936	3.0938	2.1385	3.6007	3.6007	2.8255	3.7632	2.4707	2.4707	2.6738
C4	2.6091	1.4318	1.0936		2.1075	1.3553	3.2556	3.2556	2.5540	4.0923	2.9931	2.9931	3.0081
H5	3.5241	2.6606	3.0938	2.1075		1.0959	2.5153	2.5153	2.2189	4.3883	3.9090	3.9090	3.5706
C6	3.5406	2.4480	2.1385	1.3553	1.0959		2.1275	2.1275	1.5103	3.5254	2.8921	2.8921	2.5946
H7	5.5488	4.4660	3.6007	3.2556	2.5153	2.1275		1.7497	1.1077	2.5048	3.1067	2.5559	2.1816
H8	5.5488	4.4660	3.6007	3.2556	2.5153	2.1275	1.7497		1.1077	2.5048	2.5559	3.1067	2.1816
C9	5.0095	3.8726	2.8255	2.5540	2.2189	1.5103	1.1077	1.1077		2.1825	2.1971	2.1971	1.5399
H10	6.7014	5.5240	3.7632	4.0923	4.3883	3.5254	2.5048	2.5048	2.1825		1.7776	1.7776	1.1004
H11	5.4920	4.3506	2.4707	2.9931	3.9090	2.8921	3.1067	2.5559	2.1971	1.7776		1.7825	1.1017
H12	5.4920	4.3506	2.4707	2.9931	3.9090	2.8921	2.5559	3.1067	2.1971	1.7776	1.7825		1.1017
C13	5.6156	4.4392	2.6738	3.0081	3.5706	2.5946	2.1816	2.1816	1.5399	1.1004	1.1017	1.1017

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	178.828	C2	C4	H3	115.838
C2	C4	C6	122.854	H3	C4	C6	121.309
C4	C6	H5	118.203	C4	C6	C9	125.977
H5	C6	C9	115.820	C6	C9	H7	107.718
C6	C9	H8	107.718	C6	C9	C13	116.558
H7	C9	H8	104.331	H7	C9	C13	109.895
H8	C9	C13	109.895	C9	C13	H10	110.396
C9	C13	H11	111.481	C9	C13	H12	111.481
H10	C13	H11	107.658	H10	C13	H12	107.658
H11	C13	H12	107.999

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

using model chemistry: BLYP/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	-0.476
2	C	0.299
3	H	0.110
4	C	-0.071
5	H	0.092
6	C	-0.009
7	H	0.112
8	H	0.112
9	C	-0.187
10	H	0.099
11	H	0.106
12	H	0.106
13	C	-0.293

	x	y	z	Total
	2.059	-4.279	0.000	4.748
CHELPG
AIM
ESP

<r²>	230.824
(<r²>)^1/2	15.193

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

using model chemistry: BLYP/6-31G**

States and conformations

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