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	hartrees
Energy at 0K	-248.043948
Energy at 298.15K	-248.050725
Nuclear repulsion energy	197.181946

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3113	3055	1.65
2	A'	3107	3049	3.42
3	A'	3090	3032	11.23
4	A'	2994	2938	11.17
5	A'	2956	2901	8.31
6	A'	2303	2260	26.06
7	A'	1693	1661	31.85
8	A'	1468	1440	9.44
9	A'	1417	1391	22.53
10	A'	1382	1356	12.42
11	A'	1343	1318	4.11
12	A'	1289	1265	0.77
13	A'	1255	1232	2.79
14	A'	1113	1092	6.48
15	A'	1075	1055	6.85
16	A'	975	957	1.54
17	A'	919	902	6.35
18	A'	573	562	1.18
19	A'	503	493	0.40
20	A'	266	261	1.00
21	A'	146	144	3.87
22	A"	3070	3012	12.37
23	A"	2983	2928	4.50
24	A"	1459	1431	12.81
25	A"	1241	1218	0.01
26	A"	1061	1042	0.95
27	A"	957	939	29.23
28	A"	826	811	10.52
29	A"	715	701	1.29
30	A"	492	483	7.43
31	A"	284	279	0.10
32	A"	197	193	0.49
33	A"	133	130	3.16

Atom	x (Å)	y (Å)	z (Å)
N1	-1.434	2.787	0.000
C2	-0.792	1.808	0.000
H3	1.089	0.782	0.000
C4	0.000	0.641	0.000
H5	-1.624	-0.695	0.000
C6	-0.530	-0.594	0.000
H7	-0.051	-2.451	0.875
H8	-0.051	-2.451	-0.875
C9	0.263	-1.844	0.000
H10	2.283	-2.626	0.000
H11	2.093	-1.096	-0.892
H12	2.093	-1.096	0.892
C13	1.760	-1.656	0.000

	N1	C2	H3	C4	H5	C6	H7	H8	C9	H10	H11	H12	C13
N1		1.1708	3.2225	2.5809	3.4867	3.5001	5.4875	5.4875	4.9322	6.5658	5.3206	5.3206	5.4717
C2	1.1708		2.1425	1.4102	2.6370	2.4164	4.4102	4.4102	3.8012	5.3953	4.1891	4.1891	4.3022
H3	3.2225	2.1425		1.0983	3.0891	2.1251	3.5383	3.5383	2.7533	3.6109	2.3086	2.3086	2.5288
C4	2.5809	1.4102	1.0983		2.1027	1.3442	3.2137	3.2137	2.4990	3.9852	2.8621	2.8621	2.8936
H5	3.4867	2.6370	3.0891	2.1027		1.0988	2.5146	2.5146	2.2095	4.3579	3.8434	3.8434	3.5177
C6	3.5001	2.4164	2.1251	1.3442	1.0988		2.1073	2.1073	1.4800	3.4694	2.8151	2.8151	2.5237
H7	5.4875	4.4102	3.5383	3.2137	2.5146	2.1073		1.7492	1.1099	2.4987	3.0910	2.5367	2.1627
H8	5.4875	4.4102	3.5383	3.2137	2.5146	2.1073	1.7492		1.1099	2.4987	2.5367	3.0910	2.1627
C9	4.9322	3.8012	2.7533	2.4990	2.2095	1.4800	1.1099	1.1099		2.1657	2.1688	2.1688	1.5086
H10	6.5658	5.3953	3.6109	3.9852	4.3579	3.4694	2.4987	2.4987	2.1657		1.7808	1.7808	1.1017
H11	5.3206	4.1891	2.3086	2.8621	3.8434	2.8151	3.0910	2.5367	2.1688	1.7808		1.7831	1.1044
H12	5.3206	4.1891	2.3086	2.8621	3.8434	2.8151	2.5367	3.0910	2.1688	1.7808	1.7831		1.1044
C13	5.4717	4.3022	2.5288	2.8936	3.5177	2.5237	2.1627	2.1627	1.5086	1.1017	1.1044	1.1044

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	179.074	C2	C4	H3	116.780
C2	C4	C6	122.616	H3	C4	C6	120.604
C4	C6	H5	118.446	C4	C6	C9	124.401
H5	C6	C9	117.153	C6	C9	H7	108.059
C6	C9	H8	108.059	C6	C9	C13	115.220
H7	C9	H8	103.994	H7	C9	C13	110.436
H8	C9	C13	110.436	C9	C13	H10	111.172
C9	C13	H11	111.260	C9	C13	H12	111.260
H10	C13	H11	107.653	H10	C13	H12	107.653
H11	C13	H12	107.663

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

using model chemistry: LSDA/6-31G*

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	-0.446
2	C	0.267
3	H	0.195
4	C	-0.162
5	H	0.184
6	C	-0.081
7	H	0.200
8	H	0.200
9	C	-0.378
10	H	0.190
11	H	0.190
12	H	0.190
13	C	-0.551

	x	y	z	Total
	2.113	-4.461	0.000	4.936
CHELPG
AIM
ESP

	x	y	z
x	8.059	-2.051	0.000
y	-2.051	13.022	0.000
z	0.000	0.000	5.149

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/6-31G*

States and conformations

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