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	hartrees
Energy at 0K	-248.930737
Energy at 298.15K	-248.937385
Nuclear repulsion energy	194.523448

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3197	3035	9.45
2	A	3181	3020	18.23
3	A	3166	3006	3.16
4	A	3145	2986	10.25
5	A	3141	2983	0.90
6	A	3085	2929	4.24
7	A	3071	2916	16.88
8	A	2201	2090	0.03
9	A	1732	1644	0.83
10	A	1507	1431	10.62
11	A	1496	1420	7.06
12	A	1470	1396	9.12
13	A	1419	1347	3.19
14	A	1358	1290	2.08
15	A	1332	1265	0.10
16	A	1305	1239	4.68
17	A	1235	1172	0.09
18	A	1146	1088	0.50
19	A	1100	1044	3.90
20	A	1072	1018	0.99
21	A	1004	953	38.03
22	A	958	910	8.74
23	A	946	898	1.87
24	A	905	859	0.71
25	A	770	731	0.39
26	A	559	530	0.71
27	A	453	430	0.31
28	A	360	342	0.35
29	A	289	274	1.04
30	A	265	251	4.70
31	A	210	199	0.92
32	A	136	129	3.46
33	A	74	71	2.46

Atom	x (Å)	y (Å)	z (Å)
H1	3.596	0.249	0.083
H2	3.056	-1.167	-0.799
H3	2.706	-1.022	0.927
C4	2.781	-0.469	-0.007
H5	1.460	0.801	-1.246
C6	1.496	0.220	-0.330
H7	0.405	-0.418	1.345
C8	0.400	0.163	0.430
C9	-0.880	0.874	0.087
N10	-2.875	-0.829	-0.155
C11	-1.995	-0.064	-0.053
H12	-0.767	1.426	-0.846
H13	-1.145	1.593	0.864

	H1	H2	H3	C4	H5	C6	H7	C8	C9	N10	C11	H12	H13
H1		1.7532	1.7667	1.0901	2.5753	2.1409	3.4964	3.2162	4.5194	6.5646	5.6018	4.6139	4.9896
H2	1.7532		1.7663	1.0900	2.5722	2.1392	3.4903	3.2141	4.5206	5.9748	5.2233	4.6195	5.2940
H3	1.7667	1.7663		1.0880	3.0976	2.1414	2.4156	2.6399	4.1421	5.6879	4.8969	4.6042	4.6554
C4	1.0901	1.0900	1.0880		2.2119	1.4939	2.7348	2.5023	3.9008	5.6695	4.7939	4.1095	4.5198
H5	2.5753	2.5722	3.0976	2.2119		1.0856	3.0517	2.0832	2.6942	4.7580	3.7563	2.3481	3.4450
C6	2.1409	2.1392	2.1414	1.4939	1.0856		2.0979	1.3344	2.4988	4.4979	3.5132	2.6158	3.2069
H7	3.4964	3.4903	2.4156	2.7348	3.0517	2.0979		1.0840	2.2139	3.6296	2.7999	3.0941	2.5843
C8	3.2162	3.2141	2.6399	2.5023	2.0832	1.3344	1.0840		1.5035	3.4715	2.4539	2.1412	2.1495
C9	4.5194	4.5206	4.1421	3.9008	2.6942	2.4988	2.2139	1.5035		2.6341	1.4637	1.0898	1.0915
N10	6.5646	5.9748	5.6879	5.6695	4.7580	4.4979	3.6296	3.4715	2.6341		1.1705	3.1626	3.1461
C11	5.6018	5.2233	4.8969	4.7939	3.7563	3.5132	2.7999	2.4539	1.4637	1.1705		2.0866	2.0759
H12	4.6139	4.6195	4.6042	4.1095	2.3481	2.6158	3.0941	2.1412	1.0898	3.1626	2.0866		1.7590
H13	4.9896	5.2940	4.6554	4.5198	3.4450	3.2069	2.5843	2.1495	1.0915	3.1461	2.0759	1.7590

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	107.066	H1	C4	H3	108.418
H1	C4	C6	110.934	H2	C4	H3	108.384
H2	C4	C6	110.796	H3	C4	C6	111.104
C4	C6	H5	117.196	C4	C6	C8	124.345
H5	C6	C8	118.458	C6	C8	H7	119.978
C6	C8	C9	123.297	H7	C8	C9	116.724
C8	C9	C11	111.579	C8	C9	H12	110.297
C8	C9	H13	110.849	C9	C11	N10	178.904
C11	C9	H12	108.719	C11	C9	H13	107.769
H12	C9	H13	107.493

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

using model chemistry: MP2/cc-pVTZ

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/cc-pVTZ

States and conformations

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