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	hartrees
Energy at 0K	-247.024199
Energy at 298.15K	-247.030949
HF Energy	-246.454098
Nuclear repulsion energy	192.421110

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3180	3025	16.72
2	A	3165	3011	17.14
3	A	3148	2995	3.91
4	A	3140	2987	15.79
5	A	3125	2973	1.96
6	A	3081	2931	4.93
7	A	3077	2927	14.69
8	A	2142	2037	4.28
9	A	1714	1631	0.25
10	A	1595	1518	8.16
11	A	1585	1508	7.36
12	A	1558	1482	11.29
13	A	1496	1423	4.35
14	A	1413	1344	2.19
15	A	1384	1317	0.45
16	A	1375	1308	1.14
17	A	1299	1236	0.21
18	A	1165	1108	1.97
19	A	1134	1079	0.02
20	A	1050	999	0.70
21	A	1021	971	41.35
22	A	1005	956	7.39
23	A	935	890	2.22
24	A	900	856	2.38
25	A	778	740	0.40
26	A	592	563	1.71
27	A	458	436	0.33
28	A	417	397	0.01
29	A	311	296	1.12
30	A	274	260	3.83
31	A	195	185	1.02
32	A	142	135	2.34
33	A	70	66	1.70

Atom	x (Å)	y (Å)	z (Å)
H1	3.629	0.251	0.039
H2	3.068	-1.237	-0.744
H3	2.739	-0.966	0.982
C4	2.811	-0.478	0.004
H5	1.465	0.716	-1.309
C6	1.499	0.201	-0.349
H7	0.422	-0.317	1.397
C8	0.411	0.198	0.437
C9	-0.897	0.896	0.068
N10	-2.896	-0.856	-0.139
C11	-2.010	-0.070	-0.048
H12	-0.776	1.417	-0.891
H13	-1.157	1.647	0.826

	H1	H2	H3	C4	H5	C6	H7	C8	C9	N10	C11	H12	H13
H1		1.7730	1.7790	1.0964	2.5920	2.1660	3.5290	3.2433	4.5725	6.6208	5.6488	4.6509	5.0472
H2	1.7730		1.7786	1.0964	2.5886	2.1644	3.5256	3.2423	4.5750	6.0062	5.2560	4.6730	5.3504
H3	1.7790	1.7786		1.0956	3.1152	2.1612	2.4414	2.6593	4.1865	5.7460	4.9409	4.6416	4.6932
C4	1.0964	1.0964	1.0956		2.2280	1.5192	2.7702	2.5310	3.9556	5.7214	4.8385	4.1547	4.5755
H5	2.5920	2.5886	3.1152	2.2280		1.0908	3.0788	2.1045	2.7404	4.7812	3.7793	2.3850	3.5074
C6	2.1660	2.1644	2.1612	1.5192	1.0908		2.1152	1.3418	2.5296	4.5249	3.5318	2.6360	3.2439
H7	3.5290	3.5256	2.4414	2.7702	3.0788	2.1152		1.0894	2.2316	3.6953	2.8392	3.1110	2.5835
C8	3.2433	3.2423	2.6593	2.5310	2.1045	1.3418	1.0894		1.5283	3.5181	2.4832	2.1585	2.1697
C9	4.5725	4.5750	4.1865	3.9556	2.7404	2.5296	2.2316	1.5283		2.6661	1.4781	1.0981	1.0982
N10	6.6208	6.0062	5.7460	5.7214	4.7812	4.5249	3.6953	3.5181	2.6661		1.1880	3.1985	3.1969
C11	5.6488	5.2560	4.9409	4.8385	3.7793	3.5318	2.8392	2.4832	1.4781	1.1880		2.1086	2.1070
H12	4.6509	4.6730	4.6416	4.1547	2.3850	2.6360	3.1110	2.1585	1.0981	3.1985	2.1086		1.7744
H13	5.0472	5.3504	4.6932	4.5755	3.5074	3.2439	2.5835	2.1697	1.0982	3.1969	2.1070	1.7744

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	107.910	H1	C4	H3	108.505
H1	C4	C6	110.776	H2	C4	H3	108.474
H2	C4	C6	110.650	H3	C4	C6	110.440
C4	C6	H5	116.255	C4	C6	C8	124.305
H5	C6	C8	119.440	C6	C8	H7	120.563
C6	C8	C9	123.482	H7	C8	C9	115.954
C8	C9	C11	111.365	C8	C9	H12	109.454
C8	C9	H13	110.332	C9	C11	N10	179.399
C11	C9	H12	108.976	C11	C9	H13	108.846
H12	C9	H13	107.786

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

using model chemistry: MP2/3-21G*

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: MP2/3-21G*

States and conformations

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