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	hartrees
Energy at 0K	-248.017235
Energy at 298.15K	-248.024269
HF Energy	-248.017235
Nuclear repulsion energy	196.392620

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3234	3065	1.62
2	A'	3205	3038	4.54
3	A'	3170	3005	17.54
4	A'	3087	2925	11.63
5	A'	3066	2906	8.69
6	A'	2380	2255	16.01
7	A'	1741	1650	20.30
8	A'	1576	1493	9.40
9	A'	1531	1451	17.92
10	A'	1476	1399	14.55
11	A'	1423	1349	0.92
12	A'	1388	1315	1.18
13	A'	1348	1278	8.17
14	A'	1138	1078	1.29
15	A'	1091	1034	2.47
16	A'	1014	961	6.16
17	A'	904	857	4.70
18	A'	606	574	0.39
19	A'	550	521	0.32
20	A'	284	269	1.10
21	A'	163	155	2.92
22	A"	3159	2994	19.08
23	A"	3096	2934	4.61
24	A"	1573	1491	12.23
25	A"	1347	1277	0.00
26	A"	1153	1093	0.95
27	A"	1020	966	47.38
28	A"	912	865	14.68
29	A"	785	744	2.54
30	A"	558	529	4.02
31	A"	284	269	0.05
32	A"	183	173	0.05
33	A"	122	116	2.56

Atom	x (Å)	y (Å)	z (Å)
N1	-1.584	2.701	0.000
C2	-0.832	1.815	0.000
H3	1.068	0.843	0.000
C4	0.000	0.660	0.000
H5	-1.581	-0.705	0.000
C6	-0.502	-0.578	0.000
H7	0.022	-2.434	0.877
H8	0.022	-2.434	-0.877
C9	0.316	-1.840	0.000
H10	2.350	-2.594	0.000
H11	2.154	-1.075	-0.889
H12	2.154	-1.075	0.889
C13	1.835	-1.629	0.000

	N1	C2	H3	C4	H5	C6	H7	H8	C9	H10	H11	H12	C13
N1		1.1619	3.2383	2.5831	3.4055	3.4525	5.4509	5.4509	4.9218	6.5962	5.3871	5.3871	5.5167
C2	1.1619		2.1348	1.4231	2.6284	2.4151	4.4214	4.4214	3.8304	5.4372	4.2497	4.2497	4.3556
H3	3.2383	2.1348		1.0840	3.0687	2.1173	3.5498	3.5498	2.7861	3.6680	2.3766	2.3766	2.5879
C4	2.5831	1.4231	1.0840		2.0890	1.3357	3.2161	3.2161	2.5198	4.0141	2.9056	2.9056	2.9337
H5	3.4055	2.6284	3.0687	2.0890		1.0873	2.5159	2.5159	2.2107	4.3619	3.8575	3.8575	3.5388
C6	3.4525	2.4151	2.1173	1.3357	1.0873		2.1186	2.1186	1.5035	3.4925	2.8443	2.8443	2.5619
H7	5.4509	4.4214	3.5498	3.2161	2.5159	2.1186		1.7537	1.0992	2.4930	3.0838	2.5280	2.1685
H8	5.4509	4.4214	3.5498	3.2161	2.5159	2.1186	1.7537		1.0992	2.4930	2.5280	3.0838	2.1685
C9	4.9218	3.8304	2.7861	2.5198	2.2107	1.5035	1.0992	1.0992		2.1698	2.1803	2.1803	1.5334
H10	6.5962	5.4372	3.6680	4.0141	4.3619	3.4925	2.4930	2.4930	2.1698		1.7707	1.7707	1.0939
H11	5.3871	4.2497	2.3766	2.9056	3.8575	2.8443	3.0838	2.5280	2.1803	1.7707		1.7787	1.0952
H12	5.3871	4.2497	2.3766	2.9056	3.8575	2.8443	2.5280	3.0838	2.1803	1.7707	1.7787		1.0952
C13	5.5167	4.3556	2.5879	2.9337	3.5388	2.5619	2.1685	2.1685	1.5334	1.0939	1.0952	1.0952

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	175.490	C2	C4	H3	116.095
C2	C4	C6	122.153	H3	C4	C6	121.752
C4	C6	H5	118.764	C4	C6	C9	125.014
H5	C6	C9	116.221	C6	C9	H7	107.969
C6	C9	H8	107.969	C6	C9	C13	115.038
H7	C9	H8	105.816	H7	C9	C13	109.813
H8	C9	C13	109.813	C9	C13	H10	110.227
C9	C13	H11	110.987	C9	C13	H12	110.987
H10	C13	H11	107.971	H10	C13	H12	107.971
H11	C13	H12	108.591

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

using model chemistry: wB97X-D/3-21G*

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	-0.484
2	C	0.289
3	H	0.264
4	C	-0.221
5	H	0.244
6	C	-0.131
7	H	0.242
8	H	0.242
9	C	-0.483
10	H	0.224
11	H	0.219
12	H	0.219
13	C	-0.623

	x	y	z	Total
	1.981	-4.144	0.000	4.594
CHELPG
AIM
ESP

	x	y	z
x	7.088	-1.514	0.000
y	-1.514	11.332	0.000
z	0.000	0.000	4.449

<r²>	224.962
(<r²>)^1/2	14.999

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

using model chemistry: wB97X-D/3-21G*

States and conformations

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