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	hartrees
Energy at 0K	-42.252849
Energy at 298.15K	-42.259507
Nuclear repulsion energy	103.112732

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3223	3085	2.49
2	A'	3191	3054	9.57
3	A'	3165	3029	33.75
4	A'	3075	2944	18.73
5	A'	3062	2931	18.66
6	A'	2346	2246	43.14
7	A'	1719	1646	25.41
8	A'	1493	1429	6.05
9	A'	1459	1396	13.49
10	A'	1412	1352	8.53
11	A'	1369	1310	8.57
12	A'	1320	1264	0.34
13	A'	1289	1234	1.43
14	A'	1110	1063	5.78
15	A'	1069	1023	3.65
16	A'	979	937	2.15
17	A'	910	871	5.67
18	A'	564	539	0.53
19	A'	495	474	0.11
20	A'	251	241	1.27
21	A'	147	141	3.63
22	A"	3162	3027	39.72
23	A"	3099	2966	12.67
24	A"	1485	1421	10.17
25	A"	1270	1216	0.38
26	A"	1086	1040	4.93
27	A"	1013	970	46.66
28	A"	865	828	8.42
29	A"	724	693	2.52
30	A"	485	464	4.33
31	A"	242	231	0.22
32	A"	161	154	0.48
33	A"	126	120	2.54

Atom	x (Å)	y (Å)	z (Å)
N1	-1.553	2.783	0.000
C2	-0.862	1.824	0.000
H3	1.076	0.849	0.000
C4	0.000	0.659	0.000
H5	-1.602	-0.726	0.000
C6	-0.513	-0.607	0.000
H7	0.018	-2.472	0.877
H8	0.018	-2.472	-0.877
C9	0.317	-1.870	0.000
H10	2.367	-2.614	0.000
H11	2.160	-1.089	-0.892
H12	2.160	-1.089	0.892
C13	1.838	-1.650	0.000

	N1	C2	H3	C4	H5	C6	H7	H8	C9	H10	H11	H12	C13
N1		1.1819	3.2635	2.6311	3.5090	3.5461	5.5544	5.5544	5.0147	6.6708	5.4378	5.4378	5.5811
C2	1.1819		2.1693	1.4492	2.6552	2.4563	4.4722	4.4722	3.8777	5.4889	4.2908	4.2908	4.3998
H3	3.2635	2.1693		1.0924	3.1069	2.1556	3.5943	3.5943	2.8228	3.6965	2.3928	2.3928	2.6127
C4	2.6311	1.4492	1.0924		2.1180	1.3666	3.2518	3.2518	2.5490	4.0398	2.9180	2.9180	2.9512
H5	3.5090	2.6552	3.1069	2.1180		1.0954	2.5384	2.5384	2.2348	4.3959	3.8832	3.8832	3.5619
C6	3.5461	2.4563	2.1556	1.3666	1.0954		2.1280	2.1280	1.5114	3.5108	2.8586	2.8586	2.5718
H7	5.5544	4.4722	3.5943	3.2518	2.5384	2.1280		1.7539	1.1052	2.5117	3.1030	2.5497	2.1809
H8	5.5544	4.4722	3.5943	3.2518	2.5384	2.1280	1.7539		1.1052	2.5117	2.5497	3.1030	2.1809
C9	5.0147	3.8777	2.8228	2.5490	2.2348	1.5114	1.1052	1.1052		2.1808	2.1906	2.1906	1.5361
H10	6.6708	5.4889	3.6965	4.0398	4.3959	3.5108	2.5117	2.5117	2.1808		1.7791	1.7791	1.1002
H11	5.4378	4.2908	2.3928	2.9180	3.8832	2.8586	3.1030	2.5497	2.1906	1.7791		1.7832	1.1016
H12	5.4378	4.2908	2.3928	2.9180	3.8832	2.8586	2.5497	3.1030	2.1906	1.7791	1.7832		1.1016
C13	5.5811	4.3998	2.6127	2.9512	3.5619	2.5718	2.1809	2.1809	1.5361	1.1002	1.1016	1.1016

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	179.279	C2	C4	H3	116.491
C2	C4	C6	121.428	H3	C4	C6	122.080
C4	C6	H5	118.277	C4	C6	C9	124.590
H5	C6	C9	117.133	C6	C9	H7	107.829
C6	C9	H8	107.829	C6	C9	C13	115.114
H7	C9	H8	105.030	H7	C9	C13	110.258
H8	C9	C13	110.258	C9	C13	H10	110.543
C9	C13	H11	111.236	C9	C13	H12	111.236
H10	C13	H11	107.808	H10	C13	H12	107.808
H11	C13	H12	108.066

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

using model chemistry: B1B95/CEP-31G*

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
1	N	0.383
2	C	-0.712
3	H	0.321
4	C	-0.147
5	H	0.312
6	C	-0.282
7	H	0.137
8	H	0.137
9	C	-0.223
10	H	0.204
11	H	0.135
12	H	0.135
13	C	-0.402

	x	y	z	Total
	2.296	-4.454	0.000	5.011
CHELPG
AIM
ESP

	x	y	z
x	8.133	-2.016	0.000
y	-2.016	12.654	0.000
z	0.000	0.000	5.355

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B1B95/CEP-31G*

States and conformations

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