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	hartrees
Energy at 0K	-247.026776
Energy at 298.15K	-247.033733
HF Energy	-246.456185
Nuclear repulsion energy	194.515174

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3218	3062	1.60
2	A'	3171	3017	7.64
3	A'	3161	3007	22.28
4	A'	3088	2937	12.28
5	A'	3074	2924	9.84
6	A'	2139	2035	3.11
7	A'	1687	1604	4.12
8	A'	1608	1530	5.88
9	A'	1575	1498	6.60
10	A'	1495	1422	6.59
11	A'	1432	1362	2.37
12	A'	1388	1321	0.20
13	A'	1359	1293	6.12
14	A'	1131	1076	0.73
15	A'	1071	1019	1.46
16	A'	982	934	3.39
17	A'	885	842	2.83
18	A'	586	557	0.29
19	A'	533	507	0.14
20	A'	279	265	0.92
21	A'	162	154	2.77
22	A"	3164	3010	23.48
23	A"	3104	2953	7.47
24	A"	1603	1525	7.30
25	A"	1361	1295	0.01
26	A"	1174	1117	0.65
27	A"	1020	970	41.86
28	A"	889	846	7.25
29	A"	784	746	1.30
30	A"	517	492	2.75
31	A"	295	281	0.02
32	A"	179	170	0.00
33	A"	116	110	2.54

Atom	x (Å)	y (Å)	z (Å)
N1	-1.467	2.830	0.000
C2	-0.801	1.844	0.000
H3	1.076	0.798	0.000
C4	0.000	0.651	0.000
H5	-1.620	-0.694	0.000
C6	-0.535	-0.586	0.000
H7	-0.035	-2.468	0.881
H8	-0.035	-2.468	-0.881
C9	0.261	-1.881	0.000
H10	2.292	-2.673	0.000
H11	2.124	-1.148	-0.890
H12	2.124	-1.148	0.890
C13	1.799	-1.696	0.000

	N1	C2	H3	C4	H5	C6	H7	H8	C9	H10	H11	H12	C13
N1		1.1899	3.2553	2.6272	3.5272	3.5415	5.5582	5.5582	5.0186	6.6646	5.4322	5.4322	5.5812
C2	1.1899		2.1489	1.4374	2.6667	2.4451	4.4670	4.4670	3.8740	5.4748	4.2776	4.2776	4.3920
H3	3.2553	2.1489		1.0861	3.0811	2.1241	3.5604	3.5604	2.8005	3.6781	2.3824	2.3824	2.5964
C4	2.6272	1.4374	1.0861		2.1051	1.3478	3.2406	3.2406	2.5455	4.0375	2.9218	2.9218	2.9566
H5	3.5272	2.6667	3.0811	2.1051		1.0903	2.5364	2.5364	2.2247	4.3840	3.8748	3.8748	3.5625
C6	3.5415	2.4451	2.1241	1.3478	1.0903		2.1365	2.1365	1.5202	3.5136	2.8594	2.8594	2.5839
H7	5.5582	4.4670	3.5604	3.2406	2.5364	2.1365		1.7614	1.0989	2.4966	3.0890	2.5308	2.1762
H8	5.5582	4.4670	3.5604	3.2406	2.5364	2.1365	1.7614		1.0989	2.4966	2.5308	3.0890	2.1762
C9	5.0186	3.8740	2.8005	2.5455	2.2247	1.5202	1.0989	1.0989		2.1794	2.1910	2.1910	1.5487
H10	6.6646	5.4748	3.6781	4.0375	4.3840	3.5136	2.4966	2.4966	2.1794		1.7746	1.7746	1.0949
H11	5.4322	4.2776	2.3824	2.9218	3.8748	2.8594	3.0890	2.5308	2.1910	1.7746		1.7808	1.0950
H12	5.4322	4.2776	2.3824	2.9218	3.8748	2.8594	2.5308	3.0890	2.1910	1.7746	1.7808		1.0950
C13	5.5812	4.3920	2.5964	2.9566	3.5625	2.5839	2.1762	2.1762	1.5487	1.0949	1.0950	1.0950

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	179.837	C2	C4	H3	116.073
C2	C4	C6	122.747	H3	C4	C6	121.180
C4	C6	H5	119.032	C4	C6	C9	125.033
H5	C6	C9	115.935	C6	C9	H7	108.252
C6	C9	H8	108.252	C6	C9	C13	114.700
H7	C9	H8	106.543	H7	C9	C13	109.389
H8	C9	C13	109.389	C9	C13	H10	109.871
C9	C13	H11	110.774	C9	C13	H12	110.774
H10	C13	H11	108.265	H10	C13	H12	108.265
H11	C13	H12	108.816

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

using model chemistry: MP2/3-21G*

States and conformations

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