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	hartrees
Energy at 0K	-248.793575
Energy at 298.15K	-248.800346
HF Energy	-247.917541
Nuclear repulsion energy	199.562099

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3245	3076	2.62
2	A	3201	3034	9.36
3	A	3182	3016	22.73
4	A	3177	3012	21.83
5	A	3149	2985	0.56
6	A	3089	2928	17.54
7	A	3085	2924	19.99
8	A	2195	2081	0.44
9	A	1687	1599	2.03
10	A	1523	1444	5.53
11	A	1522	1443	7.98
12	A	1504	1425	3.66
13	A	1440	1365	2.10
14	A	1431	1356	0.64
15	A	1358	1288	1.72
16	A	1310	1242	0.08
17	A	1269	1203	0.32
18	A	1156	1096	0.46
19	A	1109	1051	4.65
20	A	1048	994	3.37
21	A	972	921	2.88
22	A	954	904	0.32
23	A	879	833	2.93
24	A	817	775	4.77
25	A	752	713	38.49
26	A	659	625	1.40
27	A	541	513	0.40
28	A	390	369	0.25
29	A	352	334	0.18
30	A	247	234	0.21
31	A	205	194	3.31
32	A	148	141	4.15
33	A	50	48	0.99

Atom	x (Å)	y (Å)	z (Å)
C1	-1.758	-0.067	-0.078
N2	-2.476	-0.985	-0.063
C3	-0.926	1.002	-0.088
H4	-1.325	1.955	-0.279
C5	0.403	0.892	0.141
H6	0.979	1.775	0.107
C7	1.092	-0.377	0.412
H8	0.486	-1.211	0.078
H9	1.261	-0.466	1.488
C10	2.453	-0.425	-0.304
H11	2.302	-0.344	-1.379
H12	3.082	0.397	0.026
H13	2.958	-1.367	-0.094

	C1	N2	C3	H4	C5	H6	C7	H8	H9	C10	H11	H12	H13
C1		1.1657	1.3546	2.0777	2.3741	3.3036	2.9084	2.5231	3.4243	4.2317	4.2723	4.8632	4.8912
N2	1.1657		2.5203	3.1647	3.4429	4.4249	3.6507	2.9736	4.0795	4.9662	4.9971	5.7280	5.4470
C3	1.3546	2.5203		1.0507	1.3531	2.0647	2.4955	2.6303	3.0702	3.6741	3.7283	4.0554	4.5491
H4	2.0777	3.1647	1.0507		2.0718	2.3430	3.4298	3.6649	3.9594	4.4651	4.4334	4.6849	5.4232
C5	2.3741	3.4429	1.3531	2.0718		1.0542	1.4701	2.1058	2.0973	2.4766	2.7287	2.7272	3.4182
H6	3.3036	4.4249	2.0647	2.3430	1.0542		2.1767	3.0262	2.6479	2.6792	2.9067	2.5161	3.7181
C7	2.9084	3.6507	2.4955	3.4298	1.4701	2.1767		1.0836	1.0929	1.5381	2.1618	2.1698	2.1712
H8	2.5231	2.9736	2.6303	3.6649	2.1058	3.0262	1.0836		1.7732	2.1525	2.4846	3.0542	2.4827
H9	3.4243	4.0795	3.0702	3.9594	2.0973	2.6479	1.0929	1.7732		2.1526	3.0529	2.4897	2.4883
C10	4.2317	4.9662	3.6741	4.4651	2.4766	2.6792	1.5381	2.1525	2.1526		1.0886	1.0860	1.0892
H11	4.2723	4.9971	3.7283	4.4334	2.7287	2.9067	2.1618	2.4846	3.0529	1.0886		1.7699	1.7682
H12	4.8632	5.7280	4.0554	4.6849	2.7272	2.5161	2.1698	3.0542	2.4897	1.0860	1.7699		1.7716
H13	4.8912	5.4470	4.5491	5.4232	3.4182	3.7181	2.1712	2.4827	2.4883	1.0892	1.7682	1.7716

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H4	118.951	C1	C3	C5	122.521
N2	C1	C3	179.690	C3	C5	H6	117.582
C3	C5	C7	124.194	H4	C3	C5	118.528
C5	C7	H8	110.176	C5	C7	H9	108.940
C5	C7	C10	110.806	H6	C5	C7	118.217
C7	C10	H11	109.581	C7	C10	H12	110.364
C7	C10	H13	110.283	H8	C7	H9	109.116
H8	C7	C10	109.148	H9	C7	C10	108.620
H11	C10	H12	108.949	H11	C10	H13	108.564
H12	C10	H13	109.062

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

using model chemistry: MP2/TZVP

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/TZVP

States and conformations

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