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	hartrees
Energy at 0K	-248.790525
Energy at 298.15K	-248.797166
HF Energy	-247.917013
Nuclear repulsion energy	194.401364

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3205	3038	13.62
2	A	3189	3023	20.88
3	A	3174	3009	3.60
4	A	3155	2991	13.27
5	A	3151	2987	1.65
6	A	3093	2932	5.74
7	A	3080	2919	20.46
8	A	2213	2098	0.15
9	A	1735	1644	0.63
10	A	1520	1440	10.62
11	A	1493	1416	7.35
12	A	1482	1405	9.54
13	A	1440	1365	2.66
14	A	1373	1302	1.80
15	A	1345	1274	0.11
16	A	1320	1251	5.16
17	A	1240	1175	0.09
18	A	1153	1093	0.57
19	A	1100	1043	3.37
20	A	1078	1022	1.05
21	A	983	932	43.67
22	A	969	919	6.92
23	A	949	899	2.78
24	A	910	863	0.85
25	A	750	711	0.38
26	A	561	532	0.99
27	A	456	432	0.22
28	A	360	341	0.16
29	A	288	273	0.79
30	A	264	250	5.08
31	A	207	196	1.07
32	A	135	128	3.47
33	A	78	74	2.41

Atom	x (Å)	y (Å)	z (Å)
H1	3.761	0.161	0.000
H2	2.927	-1.108	-0.878
H3	2.945	-1.098	0.874
C4	2.860	-0.453	-0.010
H5	1.758	1.456	-0.027
C6	1.618	0.375	0.016
H7	0.186	-1.170	0.018
C8	0.376	-0.098	0.002
C9	-0.861	0.790	-0.002
N10	-3.045	-0.670	0.001
C11	-2.081	-0.012	-0.006
H12	-0.866	1.425	-0.886
H13	-0.872	1.414	0.891

	H1	H2	H3	C4	H5	C6	H7	C8	C9	N10	C11	H12	H13
H1		1.7550	1.7365	1.0904	2.3854	2.1536	3.8148	3.3951	4.6645	6.8567	5.8450	4.8775	4.8818
H2	1.7550		1.7525	1.0899	2.9435	2.1703	2.8839	2.8810	4.3262	6.0518	5.2000	4.5606	4.8914
H3	1.7365	1.7525		1.0980	2.9574	2.1606	2.8899	2.8915	4.3381	6.0686	5.2172	4.8977	4.5702
C4	1.0904	1.0899	1.0980		2.2041	1.4926	2.7687	2.5093	3.9230	5.9091	4.9610	4.2632	4.2695
H5	2.3854	2.9435	2.9574	2.2041		1.0907	3.0603	2.0798	2.7020	5.2522	4.1103	2.7604	2.7861
C6	2.1536	2.1703	2.1606	1.4926	1.0907		2.1064	1.3294	2.5136	4.7789	3.7198	2.8434	2.8372
H7	3.8148	2.8839	2.8899	2.7687	3.0603	2.1064		1.0881	2.2219	3.2695	2.5457	2.9420	2.9259
C8	3.3951	2.8810	2.8915	2.5093	2.0798	1.3294	1.0881		1.5229	3.4684	2.4588	2.1567	2.1534
C9	4.6645	4.3262	4.3381	3.9230	2.7020	2.5136	2.2219	1.5229		2.6271	1.4607	1.0884	1.0898
N10	6.8567	6.0518	6.0686	5.9091	5.2522	4.7789	3.2695	3.4684	2.6271		1.1666	3.1503	3.1398
C11	5.8450	5.2000	5.2172	4.9610	4.1103	3.7198	2.5457	2.4588	1.4607	1.1666		2.0780	2.0744
H12	4.8775	4.5606	4.8977	4.2632	2.7604	2.8434	2.9420	2.1567	1.0884	3.1503	2.0780		1.7769
H13	4.8818	4.8914	4.5702	4.2695	2.7861	2.8372	2.9259	2.1534	1.0898	3.1398	2.0744	1.7769

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	107.214	H1	C4	H3	105.031
H1	C4	C6	112.030	H2	C4	H3	106.447
H2	C4	C6	113.446	H3	C4	C6	112.125
C4	C6	H5	116.256	C4	C6	C8	125.439
H5	C6	C8	118.164	C6	C8	H7	120.902
C6	C8	C9	123.450	H7	C8	C9	115.632
C8	C9	C11	110.986	C8	C9	H12	110.256
C8	C9	H13	109.913	C9	C11	N10	178.900
C11	C9	H12	108.334	C11	C9	H13	107.966
H12	C9	H13	109.331

All results from a given calculation for C₅H₇N ((E)-3-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 ((E)-3-Pentenenitrile)

using model chemistry: MP2/TZVP

States and conformations

All results from a given calculation for C₅H₇N ((E)-3-Pentenenitrile)