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	hartrees
Energy at 0K	-248.663953
Energy at 298.15K	-248.670611
HF Energy	-247.839998
Nuclear repulsion energy	193.936585

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3218	3021	12.20
2	A	3198	3001	25.07
3	A	3182	2987	4.46
4	A	3163	2969	16.86
5	A	3157	2963	2.25
6	A	3107	2916	5.43
7	A	3097	2907	18.68
8	A	2448	2298	3.56
9	A	1804	1694	0.68
10	A	1554	1458	9.58
11	A	1539	1445	7.19
12	A	1527	1433	9.66
13	A	1479	1388	3.20
14	A	1407	1321	1.30
15	A	1373	1289	0.05
16	A	1349	1266	4.32
17	A	1263	1185	0.09
18	A	1173	1101	0.80
19	A	1119	1050	1.87
20	A	1106	1038	0.53
21	A	1010	948	36.33
22	A	989	928	8.09
23	A	966	907	4.49
24	A	930	872	0.86
25	A	776	728	0.55
26	A	573	538	0.52
27	A	461	433	0.51
28	A	371	348	0.78
29	A	294	276	0.93
30	A	268	252	5.09
31	A	199	187	0.89
32	A	136	128	3.91
33	A	73	68	2.33

Atom	x (Å)	y (Å)	z (Å)
H1	3.613	0.261	0.099
H2	3.082	-1.148	-0.820
H3	2.724	-1.041	0.914
C4	2.799	-0.465	-0.012
H5	1.481	0.826	-1.236
C6	1.503	0.226	-0.325
H7	0.400	-0.453	1.337
C8	0.404	0.147	0.428
C9	-0.882	0.866	0.096
N10	-2.894	-0.813	-0.162
C11	-2.012	-0.068	-0.055
H12	-0.774	1.432	-0.835
H13	-1.143	1.583	0.883

	H1	H2	H3	C4	H5	C6	H7	C8	C9	N10	C11	H12	H13
H1		1.7637	1.7748	1.0956	2.5784	2.1523	3.5168	3.2275	4.5355	6.6008	5.6372	4.6363	4.9988
H2	1.7637		1.7742	1.0955	2.5749	2.1502	3.5117	3.2252	4.5391	6.0218	5.2633	4.6395	5.3114
H3	1.7748	1.7742		1.0936	3.1073	2.1523	2.4352	2.6515	4.1608	5.7255	4.9319	4.6282	4.6744
C4	1.0956	1.0955	1.0936		2.2139	1.5014	2.7529	2.5105	3.9157	5.7065	4.8283	4.1287	4.5320
H5	2.5784	2.5749	3.1073	2.2139		1.0908	3.0695	2.0945	2.7121	4.7939	3.7941	2.3692	3.4566
C6	2.1523	2.1502	2.1523	1.5014	1.0908		2.1073	1.3344	2.5051	4.5218	3.5383	2.6274	3.2104
H7	3.5168	3.5117	2.4352	2.7529	3.0695	2.1073		1.0889	2.2183	3.6369	2.8112	3.1062	2.5945
C8	3.2275	3.2252	2.6515	2.5105	2.0945	1.3344	1.0889		1.5106	3.4860	2.4740	2.1533	2.1601
C9	4.5355	4.5391	4.1608	3.9157	2.7121	2.5051	2.2183	1.5106		2.6336	1.4743	1.0949	1.0968
N10	6.6008	6.0218	5.7255	5.7065	4.7939	4.5218	3.6369	3.4860	2.6336		1.1593	3.1605	3.1464
C11	5.6372	5.2633	4.9319	4.8283	3.7941	3.5383	2.8112	2.4740	1.4743	1.1593		2.0959	2.0887
H12	4.6363	4.6395	4.6282	4.1287	2.3692	2.6274	3.1062	2.1533	1.0949	3.1605	2.0959		1.7639
H13	4.9988	5.3114	4.6744	4.5320	3.4566	3.2104	2.5945	2.1601	1.0968	3.1464	2.0887	1.7639

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	107.211	H1	C4	H3	108.328
H1	C4	C6	110.975	H2	C4	H3	108.277
H2	C4	C6	110.812	H3	C4	C6	111.098
C4	C6	H5	116.417	C4	C6	C8	124.472
H5	C6	C8	119.111	C6	C8	H7	120.483
C6	C8	C9	123.296	H7	C8	C9	116.220
C8	C9	C11	111.952	C8	C9	H12	110.463
C8	C9	H13	110.889	C9	C11	N10	179.163
C11	C9	H12	108.422	C11	C9	H13	107.752
H12	C9	H13	107.191

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

using model chemistry: MP3/6-31G*

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: MP3/6-31G*

States and conformations

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