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	hartrees
Energy at 0K	-248.935779
Energy at 298.15K	-248.942405
HF Energy	-247.932327
Nuclear repulsion energy	194.541663

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3198	3043	9.58
2	A	3183	3029	17.14
3	A	3168	3015	2.70
4	A	3148	2995	9.32
5	A	3145	2992	0.68
6	A	3087	2938	3.85
7	A	3074	2925	16.96
8	A	2205	2098	0.03
9	A	1730	1646	0.82
10	A	1506	1433	11.10
11	A	1495	1423	7.18
12	A	1470	1399	9.10
13	A	1421	1352	3.18
14	A	1360	1294	2.18
15	A	1335	1270	0.14
16	A	1304	1241	4.70
17	A	1234	1175	0.11
18	A	1145	1090	0.51
19	A	1099	1046	4.18
20	A	1072	1020	1.22
21	A	1004	955	39.10
22	A	957	911	8.81
23	A	948	902	1.83
24	A	904	860	0.72
25	A	771	734	0.41
26	A	560	532	0.65
27	A	453	431	0.35
28	A	362	345	0.42
29	A	289	275	1.14
30	A	265	252	4.84
31	A	209	199	0.98
32	A	135	128	3.67
33	A	72	69	2.48

Atom	x (Å)	y (Å)	z (Å)
H1	3.594	0.249	0.086
H2	3.055	-1.162	-0.804
H3	2.706	-1.029	0.922
C4	2.781	-0.470	-0.008
H5	1.464	0.806	-1.241
C6	1.496	0.221	-0.328
H7	0.401	-0.425	1.341
C8	0.399	0.161	0.429
C9	-0.879	0.874	0.088
N10	-2.872	-0.831	-0.157
C11	-1.997	-0.060	-0.052
H12	-0.769	1.427	-0.845
H13	-1.143	1.592	0.866

	H1	H2	H3	C4	H5	C6	H7	C8	C9	N10	C11	H12	H13
H1		1.7535	1.7668	1.0899	2.5716	2.1393	3.4969	3.2148	4.5171	6.5605	5.6012	4.6143	4.9858
H2	1.7535		1.7664	1.0898	2.5682	2.1379	3.4911	3.2127	4.5184	5.9711	5.2242	4.6178	5.2912
H3	1.7668	1.7664		1.0880	3.0972	2.1425	2.4195	2.6419	4.1439	5.6849	4.8991	4.6075	4.6572
C4	1.0899	1.0898	1.0880		2.2099	1.4937	2.7361	2.5020	3.9001	5.6662	4.7949	4.1106	4.5181
H5	2.5716	2.5682	3.0972	2.2099		1.0854	3.0519	2.0833	2.6944	4.7595	3.7599	2.3508	3.4431
C6	2.1393	2.1379	2.1425	1.4937	1.0854		2.0978	1.3336	2.4978	4.4958	3.5143	2.6171	3.2044
H7	3.4969	3.4911	2.4195	2.7361	3.0519	2.0978		1.0838	2.2130	3.6221	2.7968	3.0947	2.5843
C8	3.2148	3.2127	2.6419	2.5020	2.0833	1.3336	1.0838		1.5034	3.4680	2.4537	2.1428	2.1492
C9	4.5171	4.5184	4.1439	3.9001	2.6944	2.4978	2.2130	1.5034		2.6338	1.4632	1.0899	1.0914
N10	6.5605	5.9711	5.6849	5.6662	4.7595	4.4958	3.6221	3.4680	2.6338		1.1707	3.1616	3.1471
C11	5.6012	5.2242	4.8991	4.7949	3.7599	3.5143	2.7968	2.4537	1.4632	1.1707		2.0854	2.0742
H12	4.6143	4.6178	4.6075	4.1106	2.3508	2.6171	3.0947	2.1428	1.0899	3.1616	2.0854		1.7592
H13	4.9858	5.2912	4.6572	4.5181	3.4431	3.2044	2.5843	2.1492	1.0914	3.1471	2.0742	1.7592

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	107.117	H1	C4	H3	108.436
H1	C4	C6	110.833	H2	C4	H3	108.397
H2	C4	C6	110.723	H3	C4	C6	111.198
C4	C6	H5	117.054	C4	C6	C8	124.396
H5	C6	C8	118.550	C6	C8	H7	120.053
C6	C8	C9	123.279	H7	C8	C9	116.668
C8	C9	C11	111.597	C8	C9	H12	110.422
C8	C9	H13	110.846	C9	C11	N10	178.525
C11	C9	H12	108.649	C11	C9	H13	107.682
H12	C9	H13	107.504

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

using model chemistry: MP2/Def2TZVPP

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/Def2TZVPP

States and conformations

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