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	hartrees
Energy at 0K	-247.929723
Energy at 298.15K	-247.936751
Nuclear repulsion energy	195.590702

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3299	3002	15.26
2	A	3275	2980	23.85
3	A	3240	2948	0.54
4	A	3233	2942	17.65
5	A	3202	2914	27.14
6	A	3188	2901	8.89
7	A	3157	2873	33.07
8	A	2587	2354	18.50
9	A	1884	1715	2.46
10	A	1608	1463	10.94
11	A	1597	1453	6.62
12	A	1588	1445	7.80
13	A	1541	1403	2.84
14	A	1481	1348	3.77
15	A	1445	1315	0.19
16	A	1421	1293	10.34
17	A	1330	1210	0.06
18	A	1225	1115	0.92
19	A	1179	1073	3.09
20	A	1136	1033	3.21
21	A	1100	1001	45.49
22	A	1039	945	6.80
23	A	1000	910	3.39
24	A	959	873	6.09
25	A	846	770	1.48
26	A	622	567	0.34
27	A	482	439	0.95
28	A	421	383	1.90
29	A	321	292	2.10
30	A	286	261	5.58
31	A	223	203	0.74
32	A	147	134	4.85
33	A	81	74	2.66

Atom	x (Å)	y (Å)	z (Å)
H1	3.591	0.272	0.113
H2	3.081	-1.101	-0.838
H3	2.731	-1.054	0.883
C4	2.795	-0.454	-0.016
H5	1.477	0.847	-1.198
C6	1.496	0.231	-0.313
H7	0.399	-0.485	1.298
C8	0.407	0.130	0.415
C9	-0.880	0.849	0.102
N10	-2.882	-0.788	-0.166
C11	-2.014	-0.077	-0.054
H12	-0.789	1.425	-0.809
H13	-1.139	1.537	0.899

	H1	H2	H3	C4	H5	C6	H7	C8	C9	N10	C11	H12	H13
H1		1.7459	1.7573	1.0848	2.5522	2.1379	3.4878	3.2016	4.5084	6.5647	5.6179	4.6222	4.9588
H2	1.7459		1.7569	1.0847	2.5486	2.1363	3.4839	3.2004	4.5149	6.0093	5.2559	4.6223	5.2715
H3	1.7573	1.7569		1.0819	3.0841	2.1462	2.4363	2.6505	4.1566	5.7165	4.9344	4.6262	4.6574
C4	1.0848	1.0847	1.0819		2.1968	1.4986	2.7328	2.4966	3.9018	5.6888	4.8239	4.1244	4.5033
H5	2.5522	2.5486	3.0841	2.1968		1.0780	3.0272	2.0643	2.6923	4.7686	3.7881	2.3716	3.4230
C6	2.1379	2.1363	2.1462	1.4986	1.0780		2.0762	1.3142	2.4904	4.4974	3.5329	2.6258	3.1807
H7	3.4878	3.4839	2.4363	2.7328	3.0272	2.0762		1.0760	2.2019	3.6053	2.7958	3.0820	2.5716
C8	3.2016	3.2004	2.6505	2.4966	2.0643	1.3142	1.0760		1.5073	3.4634	2.4743	2.1459	2.1450
C9	4.5084	4.5149	4.1566	3.9018	2.6923	2.4904	2.2019	1.5073		2.5995	1.4722	1.0811	1.0839
N10	6.5647	6.0093	5.7165	5.6888	4.7686	4.4974	3.6053	3.4634	2.5995		1.1273	3.1127	3.0945
C11	5.6179	5.2559	4.9344	4.8239	3.7881	3.5329	2.7958	2.4743	1.4722	1.1273		2.0798	2.0687
H12	4.6222	4.6223	4.6262	4.1244	2.3716	2.6258	3.0820	2.1459	1.0811	3.1127	2.0798		1.7465
H13	4.9588	5.2715	4.6574	4.5033	3.4230	3.1807	2.5716	2.1450	1.0839	3.0945	2.0687	1.7465

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	107.176	H1	C4	H3	108.399
H1	C4	C6	110.671	H2	C4	H3	108.371
H2	C4	C6	110.559	H3	C4	C6	111.523
C4	C6	H5	116.034	C4	C6	C8	125.009
H5	C6	C8	118.957	C6	C8	H7	120.275
C6	C8	C9	123.786	H7	C8	C9	115.936
C8	C9	C11	112.285	C8	C9	H12	110.931
C8	C9	H13	110.689	C9	C11	N10	179.590
C11	C9	H12	108.104	C11	C9	H13	107.076
H12	C9	H13	107.551

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

using model chemistry: HF/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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Number	Element	Mulliken	CHELPG	AIM	ESP
1	H	0.098	0.018	-0.037	0.092
2	H	0.101	0.026	-0.033	0.105
3	H	0.099	0.021	-0.037	0.091
4	C	-0.251	0.013	0.187	-0.273
5	H	0.151	0.122	-0.025	0.137
6	C	-0.144	-0.116	0.031	-0.061
7	H	0.165	0.159	-0.005	0.183
8	C	-0.191	-0.281	-0.021	-0.247
9	C	-0.148	0.179	0.290	-0.122
10	N	-0.087	-0.502	-1.497	-0.508
11	C	-0.079	0.322	1.097	0.387
12	H	0.141	0.019	0.019	0.103
13	H	0.145	0.022	0.019	0.113

	x	y	z	Total
	3.841	2.395	0.319	4.537
CHELPG
AIM	-2.294	-1.636	-0.276	2.831
ESP	3.860	2.422	0.316	4.568

	x	y	z
x	11.922	0.448	-0.823
y	0.448	7.286	-0.232
z	-0.823	-0.232	7.080

<r²>	233.569
(<r²>)^1/2	15.283

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

using model chemistry: HF/cc-pVTZ

States and conformations

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