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	hartrees
Energy at 0K	-247.027936
Energy at 298.15K	-247.034885
HF Energy	-246.457312
Nuclear repulsion energy	197.628706

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3213	3056	4.96
2	A	3179	3024	10.64
3	A	3170	3015	20.70
4	A	3162	3008	19.17
5	A	3131	2979	1.85
6	A	3088	2937	21.33
7	A	3085	2935	8.65
8	A	2135	2031	4.82
9	A	1664	1583	0.50
10	A	1604	1526	5.26
11	A	1602	1524	6.97
12	A	1579	1502	5.66
13	A	1494	1421	2.85
14	A	1466	1394	0.18
15	A	1401	1333	0.46
16	A	1357	1291	0.09
17	A	1314	1250	0.57
18	A	1191	1133	0.97
19	A	1139	1084	5.86
20	A	1010	960	2.67
21	A	1006	957	1.43
22	A	960	913	1.92
23	A	857	816	3.58
24	A	837	796	11.55
25	A	800	761	34.69
26	A	690	657	0.95
27	A	604	575	3.46
28	A	415	395	0.01
29	A	397	377	0.64
30	A	250	238	0.24
31	A	219	209	2.85
32	A	159	151	3.08
33	A	50	47	0.75

Atom	x (Å)	y (Å)	z (Å)
C1	-1.732	-0.108	-0.085
N2	-2.436	-1.063	0.009
C3	-0.875	1.042	-0.196
H4	-1.341	1.952	-0.563
C5	0.434	1.024	0.132
H6	1.007	1.943	0.008
C7	1.201	-0.188	0.621
H8	0.502	-1.008	0.825
H9	1.714	0.061	1.558
C10	2.249	-0.643	-0.438
H11	1.742	-0.927	-1.365
H12	2.952	0.168	-0.657
H13	2.814	-1.505	-0.068

	C1	N2	C3	H4	C5	H6	C7	H8	H9	C10	H11	H12	H13
C1		1.1900	1.4388	2.1510	2.4541	3.4232	3.0178	2.5744	3.8214	4.0327	3.7923	4.7267	4.7563
N2	1.1900		2.6289	3.2586	3.5512	4.5706	3.7904	3.0495	4.5700	4.7251	4.4004	5.5663	5.2694
C3	1.4388	2.6289		1.0867	1.3493	2.0964	2.5473	2.6718	3.2773	3.5578	3.4773	3.9518	4.4847
H4	2.1510	3.2586	1.0867		2.1201	2.4169	3.5277	3.7529	4.1725	4.4321	4.2942	4.6497	5.4282
C5	2.4541	3.5512	1.3493	2.1201		1.0893	1.5158	2.1483	2.1450	2.5301	2.7858	2.7737	3.4790
H6	3.4232	4.5706	2.0964	2.4169	1.0893		2.2254	3.1027	2.5381	2.9033	3.2651	2.7152	3.8932
C7	3.0178	3.7904	2.5473	3.5277	1.5158	2.2254		1.0965	1.0975	1.5577	2.1869	2.1962	2.1933
H8	2.5744	3.0495	2.6718	3.7529	2.1483	3.1027	1.0965		1.7746	2.1864	2.5182	3.0950	2.5281
H9	3.8214	4.5700	3.2773	4.1725	2.1450	2.5381	1.0975	1.7746		2.1836	3.0862	2.5399	2.5114
C10	4.0327	4.7251	3.5578	4.4321	2.5301	2.9033	1.5577	2.1864	2.1836		1.0943	1.0953	1.0948
H11	3.7923	4.4004	3.4773	4.2942	2.7858	3.2651	2.1869	2.5182	3.0862	1.0943		1.7786	1.7798
H12	4.7267	5.5663	3.9518	4.6497	2.7737	2.7152	2.1962	3.0950	2.5399	1.0953	1.7786		1.7789
H13	4.7563	5.2694	4.4847	5.4282	3.4790	3.8932	2.1933	2.5281	2.5114	1.0948	1.7798	1.7789

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H4	116.099	C1	C3	C5	123.293
N2	C1	C3	179.668	C3	C5	H6	118.163
C3	C5	C7	125.409	H4	C3	C5	120.608
C5	C7	H8	109.603	C5	C7	H9	109.288
C5	C7	C10	110.801	H6	C5	C7	116.396
C7	C10	H11	109.865	C7	C10	H12	110.539
C7	C10	H13	110.334	H8	C7	H9	107.970
H8	C7	C10	109.703	H9	C7	C10	109.425
H11	C10	H12	108.641	H11	C10	H13	108.782
H12	C10	H13	108.632

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

using model chemistry: MP2/3-21G*

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

using model chemistry: MP2/3-21G*

States and conformations

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