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	hartrees
Energy at 0K	-249.496570
Energy at 298.15K	-249.503186
HF Energy	-249.496570
Nuclear repulsion energy	193.943945

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3161	3051	15.23
2	A	3134	3024	30.53
3	A	3113	3004	5.13
4	A	3080	2972	3.40
5	A	3075	2968	19.06
6	A	3023	2918	8.53
7	A	3023	2917	27.23
8	A	2334	2252	9.05
9	A	1737	1676	1.87
10	A	1501	1449	8.27
11	A	1491	1439	5.15
12	A	1463	1412	6.66
13	A	1417	1367	1.69
14	A	1351	1304	2.48
15	A	1335	1288	0.48
16	A	1293	1248	10.07
17	A	1221	1178	0.10
18	A	1131	1092	0.60
19	A	1072	1034	4.62
20	A	1068	1030	1.18
21	A	1016	980	24.29
22	A	950	916	9.79
23	A	932	900	2.60
24	A	896	864	1.01
25	A	766	739	0.63
26	A	562	543	0.51
27	A	446	430	0.52
28	A	384	370	0.80
29	A	288	278	1.32
30	A	258	249	4.11
31	A	211	204	0.94
32	A	134	129	3.77
33	A	72	70	2.19

Atom	x (Å)	y (Å)	z (Å)
H1	3.615	0.271	0.089
H2	3.090	-1.141	-0.821
H3	2.743	-1.036	0.917
C4	2.803	-0.460	-0.011
H5	1.482	0.817	-1.235
C6	1.504	0.221	-0.323
H7	0.397	-0.449	1.336
C8	0.405	0.146	0.426
C9	-0.885	0.861	0.094
N10	-2.897	-0.811	-0.161
C11	-2.014	-0.067	-0.054
H12	-0.780	1.433	-0.834
H13	-1.148	1.576	0.885

	H1	H2	H3	C4	H5	C6	H7	C8	C9	N10	C11	H12	H13
H1		1.7603	1.7760	1.0969	2.5702	2.1512	3.5257	3.2305	4.5391	6.6059	5.6410	4.6392	5.0027
H2	1.7603		1.7755	1.0969	2.5679	2.1487	3.5195	3.2284	4.5443	6.0320	5.2720	4.6479	5.3158
H3	1.7760	1.7755		1.0936	3.1075	2.1560	2.4541	2.6655	4.1760	5.7458	4.9504	4.6445	4.6865
C4	1.0969	1.0969	1.0936		2.2086	1.4992	2.7578	2.5122	3.9195	5.7128	4.8334	4.1354	4.5346
H5	2.5702	2.5679	3.1075	2.2086		1.0906	3.0649	2.0901	2.7149	4.7930	3.7940	2.3779	3.4622
C6	2.1512	2.1487	2.1560	1.4992	1.0906		2.1042	1.3323	2.5090	4.5233	3.5402	2.6363	3.2145
H7	3.5257	3.5195	2.4541	2.7578	3.0649	2.1042		1.0881	2.2147	3.6362	2.8093	3.1047	2.5872
C8	3.2305	3.2284	2.6655	2.5122	2.0901	1.3323	1.0881		1.5118	3.4871	2.4749	2.1556	2.1604
C9	4.5391	4.5443	4.1760	3.9195	2.7149	2.5090	2.2147	1.5118		2.6281	1.4683	1.0953	1.0982
N10	6.6059	6.0320	5.7458	5.7128	4.7930	4.5233	3.6362	3.4871	2.6281		1.1598	3.1571	3.1386
C11	5.6410	5.2720	4.9504	4.8334	3.7940	3.5402	2.8093	2.4749	1.4683	1.1598		2.0925	2.0807
H12	4.6392	4.6479	4.6445	4.1354	2.3779	2.6363	3.1047	2.1556	1.0953	3.1571	2.0925		1.7641
H13	5.0027	5.3158	4.6865	4.5346	3.4622	3.2145	2.5872	2.1604	1.0982	3.1386	2.0807	1.7641

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	106.720	H1	C4	H3	108.339
H1	C4	C6	110.970	H2	C4	H3	108.302
H2	C4	C6	110.771	H3	C4	C6	111.564
C4	C6	H5	116.148	C4	C6	C8	124.955
H5	C6	C8	118.896	C6	C8	H7	120.436
C6	C8	C9	123.691	H7	C8	C9	115.872
C8	C9	C11	112.284	C8	C9	H12	110.535
C8	C9	H13	110.740	C9	C11	N10	179.136
C11	C9	H12	108.549	C11	C9	H13	107.457
H12	C9	H13	107.080

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

using model chemistry: TPSSh/6-31G(2df,p)

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: TPSSh/6-31G(2df,p)

States and conformations

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