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	hartrees
Energy at 0K	-249.500956
Energy at 298.15K	-249.507736
HF Energy	-249.500956
Nuclear repulsion energy	196.075601

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3184	3073	3.04
2	A'	3163	3052	7.59
3	A'	3117	3008	26.57
4	A'	3038	2931	18.69
5	A'	3010	2905	18.08
6	A'	2309	2228	23.56
7	A'	1688	1628	27.12
8	A'	1519	1466	3.67
9	A'	1471	1420	9.25
10	A'	1421	1371	3.14
11	A'	1376	1327	11.61
12	A'	1335	1288	1.04
13	A'	1291	1246	1.79
14	A'	1108	1069	1.95
15	A'	1064	1027	5.53
16	A'	980	946	1.18
17	A'	893	862	3.66
18	A'	574	554	0.45
19	A'	504	486	0.03
20	A'	253	245	1.41
21	A'	142	137	4.07
22	A"	3109	3000	28.25
23	A"	3032	2926	10.43
24	A"	1513	1460	5.92
25	A"	1287	1242	0.24
26	A"	1101	1062	1.61
27	A"	1008	973	24.29
28	A"	848	819	5.28
29	A"	733	708	0.51
30	A"	494	476	5.44
31	A"	273	263	0.00
32	A"	180	174	0.01
33	A"	125	121	3.71

Atom	x (Å)	y (Å)	z (Å)
N1	-1.444	2.807	0.000
C2	-0.808	1.833	0.000
H3	1.073	0.823	0.000
C4	0.000	0.659	0.000
H5	-1.606	-0.680	0.000
C6	-0.523	-0.576	0.000
H7	-0.063	-2.445	0.871
H8	-0.063	-2.445	-0.871
C9	0.259	-1.855	0.000
H10	2.257	-2.692	0.000
H11	2.128	-1.167	-0.887
H12	2.128	-1.167	0.887
C13	1.781	-1.707	0.000

	N1	C2	H3	C4	H5	C6	H7	H8	C9	H10	H11	H12	C13
N1		1.1632	3.2050	2.5878	3.4904	3.5063	5.4999	5.4999	4.9634	6.6281	5.4166	5.4166	5.5477
C2	1.1632		2.1349	1.4248	2.6368	2.4263	4.4290	4.4290	3.8396	5.4650	4.2903	4.2903	4.3857
H3	3.2050	2.1349		1.0857	3.0723	2.1231	3.5680	3.5680	2.7996	3.7089	2.4208	2.4208	2.6277
C4	2.5878	1.4248	1.0857		2.0913	1.3419	3.2249	3.2249	2.5280	4.0402	2.9414	2.9414	2.9618
H5	3.4904	2.6368	3.0723	2.0913		1.0881	2.5014	2.5014	2.2047	4.3557	3.8692	3.8692	3.5392
C6	3.5063	2.4263	2.1231	1.3419	1.0881		2.1124	2.1124	1.4991	3.4933	2.8574	2.8574	2.5662
H7	5.4999	4.4290	3.5680	3.2249	2.5014	2.1124		1.7416	1.0998	2.4899	3.0858	2.5366	2.1678
H8	5.4999	4.4290	3.5680	3.2249	2.5014	2.1124	1.7416		1.0998	2.4899	2.5366	3.0858	2.1678
C9	4.9634	3.8396	2.7996	2.5280	2.2047	1.4991	1.0998	1.0998		2.1660	2.1805	2.1805	1.5287
H10	6.6281	5.4650	3.7089	4.0402	4.3557	3.4933	2.4899	2.4899	2.1660		1.7684	1.7684	1.0935
H11	5.4166	4.2903	2.4208	2.9414	3.8692	2.8574	3.0858	2.5366	2.1805	1.7684		1.7731	1.0951
H12	5.4166	4.2903	2.4208	2.9414	3.8692	2.8574	2.5366	3.0858	2.1805	1.7684	1.7731		1.0951
C13	5.5477	4.3857	2.6277	2.9618	3.5392	2.5662	2.1678	2.1678	1.5287	1.0935	1.0951	1.0951

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	178.641	C2	C4	H3	115.850
C2	C4	C6	122.527	H3	C4	C6	121.623
C4	C6	H5	118.397	C4	C6	C9	125.613
H5	C6	C9	115.990	C6	C9	H7	107.754
C6	C9	H8	107.754	C6	C9	C13	115.896
H7	C9	H8	104.704	H7	C9	C13	110.055
H8	C9	C13	110.055	C9	C13	H10	110.282
C9	C13	H11	111.343	C9	C13	H12	111.343
H10	C13	H11	107.807	H10	C13	H12	107.807
H11	C13	H12	108.115

All results from a given calculation for C₅H₇N ((E)-2-Pentenenitrile)

using model chemistry: TPSSh/6-31G(2df,p)

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)-2-Pentenenitrile)

using model chemistry: TPSSh/6-31G(2df,p)

States and conformations

All results from a given calculation for C₅H₇N ((E)-2-Pentenenitrile)