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	hartrees
Energy at 0K	-248.766395
Energy at 298.15K	-248.773247
HF Energy	-247.859656
Nuclear repulsion energy	199.055945

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3302	3076	2.72
2	A	3254	3032	10.11
3	A	3222	3002	26.83
4	A	3216	2996	29.26
5	A	3189	2971	0.72
6	A	3130	2916	28.92
7	A	3129	2915	13.78
8	A	2426	2260	9.75
9	A	1751	1632	4.05
10	A	1557	1451	6.32
11	A	1553	1447	7.15
12	A	1541	1435	3.09
13	A	1473	1372	2.33
14	A	1467	1367	0.63
15	A	1389	1294	2.82
16	A	1333	1242	0.07
17	A	1291	1202	0.35
18	A	1177	1097	0.45
19	A	1129	1051	4.06
20	A	1067	994	3.22
21	A	998	930	0.26
22	A	986	919	3.73
23	A	889	828	2.70
24	A	825	769	5.31
25	A	768	715	40.43
26	A	673	627	1.22
27	A	553	515	0.49
28	A	398	371	0.36
29	A	364	339	0.08
30	A	248	231	0.35
31	A	215	200	3.26
32	A	150	140	4.58
33	A	54	50	1.12

Atom	x (Å)	y (Å)	z (Å)
C1	-1.750	-0.121	-0.076
N2	-2.483	-1.019	-0.025
C3	-0.884	1.029	-0.161
H4	-1.355	1.948	-0.476
C5	0.424	0.974	0.131
H6	0.995	1.890	0.032
C7	1.188	-0.239	0.568
H8	0.513	-1.087	0.666
H9	1.608	-0.044	1.557
C10	2.321	-0.575	-0.405
H11	1.925	-0.804	-1.392
H12	3.014	0.260	-0.502
H13	2.881	-1.439	-0.054

	C1	N2	C3	H4	C5	H6	C7	H8	H9	C10	H11	H12	H13
C1		1.1605	1.4420	2.1438	2.4434	3.4048	3.0100	2.5698	3.7345	4.1095	3.9623	4.7978	4.8150
N2	1.1605		2.6020	3.2060	3.5288	4.5351	3.7997	3.0753	4.4932	4.8399	4.6202	5.6640	5.3809
C3	1.4420	2.6020		1.0797	1.3414	2.0760	2.5358	2.6668	3.2106	3.5924	3.5726	3.9875	4.5032
H4	2.1438	3.2060	1.0797		2.1170	2.4050	3.5124	3.7421	4.1079	4.4592	4.3781	4.6836	5.4401
C5	2.4434	3.5288	1.3414	2.1170		1.0838	1.4987	2.1318	2.1141	2.5075	2.7813	2.7601	3.4492
H6	3.4048	4.5351	2.0760	2.4050	1.0838		2.2041	3.0824	2.5379	2.8333	3.1861	2.6494	3.8276
C7	3.0100	3.7997	2.5358	3.5124	1.4987	2.2041		1.0888	1.0918	1.5313	2.1693	2.1745	2.1669
H8	2.5698	3.0753	2.6668	3.7421	2.1318	3.0824	1.0888		1.7556	2.1634	2.5121	3.0716	2.5004
H9	3.7345	4.4932	3.2106	4.1079	2.1141	2.5379	1.0918	1.7556		2.1545	3.0623	2.5121	2.4830
C10	4.1095	4.8399	3.5924	4.4592	2.5075	2.8333	1.5313	2.1634	2.1545		1.0883	1.0891	1.0879
H11	3.9623	4.6202	3.5726	4.3781	2.7813	3.1861	2.1693	2.5121	3.0623	1.0883		1.7634	1.7635
H12	4.7978	5.6640	3.9875	4.6836	2.7601	2.6494	2.1745	3.0716	2.5121	1.0891	1.7634		1.7622
H13	4.8150	5.3809	4.5032	5.4401	3.4492	3.8276	2.1669	2.5004	2.4830	1.0879	1.7635	1.7622

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H4	115.706	C1	C3	C5	122.725
N2	C1	C3	177.608	C3	C5	H6	117.353
C3	C5	C7	126.382	H4	C3	C5	121.569
C5	C7	H8	109.942	C5	C7	H9	108.371
C5	C7	C10	111.693	H6	C5	C7	116.260
C7	C10	H11	110.677	C7	C10	H12	111.042
C7	C10	H13	110.502	H8	C7	H9	107.243
H8	C7	C10	110.174	H9	C7	C10	109.296
H11	C10	H12	108.171	H11	C10	H13	108.259
H12	C10	H13	108.090

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

using model chemistry: MP3=FULL/6-31+G**

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: MP3=FULL/6-31+G**

States and conformations

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