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	hartrees
Energy at 0K	-248.300922
Energy at 298.15K	-248.307447
HF Energy	-247.725648
Nuclear repulsion energy	191.380375

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3168	3031	22.03
2	A	3153	3017	29.41
3	A	3136	3000	5.98
4	A	3125	2990	22.84
5	A	3098	2964	5.11
6	A	3052	2920	23.22
7	A	3050	2919	10.33
8	A	2100	2010	2.31
9	A	1724	1650	0.24
10	A	1570	1503	8.10
11	A	1553	1485	7.38
12	A	1540	1474	10.29
13	A	1492	1428	3.96
14	A	1405	1344	1.76
15	A	1374	1314	0.20
16	A	1364	1305	2.74
17	A	1266	1211	0.29
18	A	1170	1119	1.17
19	A	1124	1075	0.30
20	A	1093	1045	1.15
21	A	1008	964	36.39
22	A	1003	959	11.09
23	A	936	896	1.36
24	A	916	877	3.08
25	A	772	739	0.34
26	A	545	521	1.93
27	A	445	426	0.10
28	A	318	304	0.05
29	A	280	268	1.13
30	A	257	246	3.98
31	A	193	185	0.78
32	A	129	123	3.14
33	A	72	69	2.06

Atom	x (Å)	y (Å)	z (Å)
H1	3.654	0.254	0.108
H2	3.123	-1.163	-0.817
H3	2.751	-1.048	0.921
C4	2.836	-0.471	-0.011
H5	1.509	0.825	-1.246
C6	1.529	0.225	-0.331
H7	0.408	-0.454	1.343
C8	0.411	0.146	0.428
C9	-0.887	0.874	0.097
N10	-2.954	-0.822	-0.162
C11	-2.034	-0.057	-0.053
H12	-0.762	1.438	-0.841
H13	-1.130	1.607	0.883

	H1	H2	H3	C4	H5	C6	H7	C8	C9	N10	C11	H12	H13
H1		1.7738	1.7809	1.1001	2.5999	2.1703	3.5448	3.2602	4.5830	6.7007	5.6991	4.6699	5.0316
H2	1.7738		1.7806	1.1000	2.5964	2.1688	3.5411	3.2581	4.5893	6.1217	5.3295	4.6758	5.3526
H3	1.7809	1.7806		1.0992	3.1221	2.1633	2.4542	2.6725	4.1962	5.8116	4.9830	4.6510	4.7028
C4	1.1001	1.1000	1.0992		2.2284	1.5148	2.7802	2.5399	3.9597	5.8025	4.8878	4.1572	4.5658
H5	2.5999	2.5964	3.1221	2.2284		1.0953	3.0909	2.1145	2.7473	4.8798	3.8420	2.3877	3.4798
C6	2.1703	2.1688	2.1633	1.5148	1.0953		2.1255	1.3529	2.5375	4.6065	3.5849	2.6426	3.2329
H7	3.5448	3.5411	2.4542	2.7802	3.0909	2.1255		1.0938	2.2343	3.7014	2.8404	3.1177	2.6127
C8	3.2602	3.2581	2.6725	2.5399	2.1145	1.3529	1.0938		1.5250	3.5513	2.5007	2.1587	2.1723
C9	4.5830	4.5893	4.1962	3.9597	2.7473	2.5375	2.2343	1.5250		2.6863	1.4851	1.1016	1.1022
N10	6.7007	6.1217	5.8116	5.8025	4.8798	4.6065	3.7014	3.5513	2.6863		1.2013	3.2208	3.2125
C11	5.6991	5.3295	4.9830	4.8878	3.8420	3.5849	2.8404	2.5007	1.4851	1.2013		2.1155	2.1126
H12	4.6699	4.6758	4.6510	4.1572	2.3877	2.6426	3.1177	2.1587	1.1016	3.2208	2.1155		1.7705
H13	5.0316	5.3526	4.7028	4.5658	3.4798	3.2329	2.6127	2.1723	1.1022	3.2125	2.1126	1.7705

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	107.454	H1	C4	H3	108.143
H1	C4	C6	111.198	H2	C4	H3	108.125
H2	C4	C6	111.083	H3	C4	C6	110.699
C4	C6	H5	116.323	C4	C6	C8	124.580
H5	C6	C8	119.097	C6	C8	H7	120.253
C6	C8	C9	123.598	H7	C8	C9	116.145
C8	C9	C11	112.354	C8	C9	H12	109.483
C8	C9	H13	110.522	C9	C11	N10	179.117
C11	C9	H12	108.834	C11	C9	H13	108.578
H12	C9	H13	106.907

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

using model chemistry: MP2/6-31G

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: MP2/6-31G

States and conformations

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