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	hartrees
Energy at 0K	-41.983612
Energy at 298.15K	-41.990299
HF Energy	-41.176647
Nuclear repulsion energy	104.985642

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3231	3079	4.06
2	A	3185	3034	16.01
3	A	3172	3023	28.90
4	A	3165	3016	26.53
5	A	3143	2995	0.83
6	A	3080	2935	18.97
7	A	3066	2922	29.91
8	A	2124	2024	0.69
9	A	1663	1584	2.00
10	A	1541	1468	8.45
11	A	1536	1463	8.52
12	A	1524	1452	3.31
13	A	1444	1376	3.08
14	A	1421	1354	0.23
15	A	1356	1292	1.52
16	A	1311	1249	0.11
17	A	1260	1200	0.44
18	A	1152	1098	0.75
19	A	1104	1052	6.09
20	A	1044	994	2.85
21	A	958	912	3.33
22	A	939	895	0.48
23	A	868	827	2.97
24	A	809	771	5.03
25	A	755	720	46.87
26	A	646	615	0.90
27	A	544	518	0.71
28	A	381	363	0.06
29	A	355	338	0.64
30	A	237	226	0.11
31	A	202	192	3.14
32	A	149	142	3.77
33	A	41	39	1.04

Atom	x (Å)	y (Å)	z (Å)
C1	-1.779	-0.144	-0.083
N2	-2.454	-1.119	0.006
C3	-0.962	1.045	-0.198
H4	-1.456	1.940	-0.567
C5	0.351	1.046	0.144
H6	0.896	1.983	0.019
C7	1.129	-0.150	0.628
H8	0.441	-0.966	0.873
H9	1.664	0.125	1.546
C10	2.145	-0.617	-0.439
H11	1.621	-0.939	-1.345
H12	2.833	0.192	-0.707
H13	2.736	-1.459	-0.063

	C1	N2	C3	H4	C5	H6	C7	H8	H9	C10	H11	H12	H13
C1		1.1892	1.4476	2.1646	2.4502	3.4193	2.9935	2.5530	3.8179	3.9679	3.7126	4.6659	4.7019
N2	1.1892		2.6368	3.2689	3.5461	4.5661	3.7640	3.0267	4.5693	4.6477	4.2974	5.4939	5.2015
C3	1.4476	2.6368		1.0870	1.3568	2.0930	2.5464	2.6761	3.2838	3.5320	3.4532	3.9231	4.4680
H4	2.1646	3.2689	1.0870		2.1381	2.4251	3.5329	3.7578	4.1826	4.4187	4.2852	4.6340	5.4204
C5	2.4502	3.5461	1.3568	2.1381		1.0913	1.5066	2.1416	2.1302	2.5145	2.7869	2.7593	3.4645
H6	3.4193	4.5661	2.0930	2.4251	1.0913		2.2298	3.1030	2.5238	2.9201	3.3044	2.7358	3.9030
C7	2.9935	3.7640	2.5464	3.5329	1.5066	2.2298		1.0949	1.0976	1.5452	2.1807	2.1913	2.1843
H8	2.5530	3.0267	2.6761	3.7578	2.1416	3.1030	1.0949		1.7711	2.1781	2.5125	3.0914	2.5265
H9	3.8179	4.5693	3.2838	4.1826	2.1302	2.5238	1.0976	1.7711		2.1733	3.0809	2.5396	2.4997
C10	3.9679	4.6477	3.5320	4.4187	2.5145	2.9201	1.5452	2.1781	2.1733		1.0946	1.0956	1.0950
H11	3.7126	4.2974	3.4532	4.2852	2.7869	3.3044	2.1807	2.5125	3.0809	1.0946		1.7756	1.7765
H12	4.6659	5.4939	3.9231	4.6340	2.7593	2.7358	2.1913	3.0914	2.5396	1.0956	1.7756		1.7748
H13	4.7019	5.2015	4.4680	5.4204	3.4645	3.9030	2.1843	2.5265	2.4997	1.0950	1.7765	1.7748

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H4	116.579	C1	C3	C5	121.747
N2	C1	C3	179.616	C3	C5	H6	117.095
C3	C5	C7	125.493	H4	C3	C5	121.673
C5	C7	H8	109.806	C5	C7	H9	108.753
C5	C7	C10	110.959	H6	C5	C7	117.365
C7	C10	H11	110.233	C7	C10	H12	111.012
C7	C10	H13	110.497	H8	C7	H9	107.763
H8	C7	C10	110.014	H9	C7	C10	109.476
H11	C10	H12	108.332	H11	C10	H13	108.455
H12	C10	H13	108.231

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

using model chemistry: MP2/CEP-121G*

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/CEP-121G*

States and conformations

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