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	hartrees
Energy at 0K	-246.694921
Energy at 298.15K	-246.701947
Nuclear repulsion energy	197.213800

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3102	3051	2.44
2	A'	3093	3042	1.57
3	A'	3079	3028	9.95
4	A'	2987	2938	8.37
5	A'	2958	2909	4.97
6	A'	2289	2251	15.19
7	A'	1681	1653	25.66
8	A'	1504	1480	12.97
9	A'	1453	1429	30.01
10	A'	1402	1379	20.91
11	A'	1354	1332	0.36
12	A'	1317	1296	0.76
13	A'	1279	1258	10.32
14	A'	1113	1095	2.78
15	A'	1089	1072	5.01
16	A'	994	977	5.13
17	A'	912	897	7.00
18	A'	598	588	0.79
19	A'	538	529	1.23
20	A'	287	283	0.82
21	A'	161	159	2.41
22	A"	3063	3013	10.14
23	A"	2983	2935	2.28
24	A"	1501	1476	15.42
25	A"	1280	1259	0.09
26	A"	1095	1077	0.51
27	A"	965	949	44.98
28	A"	867	853	14.02
29	A"	752	740	3.73
30	A"	549	540	4.76
31	A"	293	288	0.21
32	A"	201	198	0.76
33	A"	139	137	1.74

Atom	x (Å)	y (Å)	z (Å)
N1	-1.369	2.813	0.000
C2	-0.748	1.818	0.000
H3	1.093	0.736	0.000
C4	0.000	0.630	0.000
H5	-1.649	-0.681	0.000
C6	-0.555	-0.592	0.000
H7	-0.080	-2.459	0.883
H8	-0.080	-2.459	-0.883
C9	0.227	-1.858	0.000
H10	2.254	-2.635	0.000
H11	2.055	-1.102	-0.896
H12	2.055	-1.102	0.896
C13	1.733	-1.663	0.000

	N1	C2	H3	C4	H5	C6	H7	H8	C9	H10	H11	H12	C13
N1		1.1730	3.2216	2.5771	3.5053	3.5013	5.4984	5.4984	4.9364	6.5425	5.2776	5.2776	5.4455
C2	1.1730		2.1357	1.4041	2.6566	2.4179	4.4177	4.4177	3.8033	5.3700	4.1454	4.1454	4.2742
H3	3.2216	2.1357		1.0982	3.0868	2.1162	3.5157	3.5157	2.7348	3.5645	2.2592	2.2592	2.4820
C4	2.5771	1.4041	1.0982		2.1069	1.3420	3.2132	3.2132	2.4984	3.9669	2.8327	2.8327	2.8735
H5	3.5053	2.6566	3.0868	2.1069		1.0983	2.5301	2.5301	2.2148	4.3650	3.8344	3.8344	3.5216
C6	3.5013	2.4179	2.1162	1.3420	1.0983		2.1185	2.1185	1.4878	3.4728	2.8059	2.8059	2.5254
H7	5.4984	4.4177	3.5157	3.2132	2.5301	2.1185		1.7652	1.1108	2.5019	3.0928	2.5301	2.1679
H8	5.4984	4.4177	3.5157	3.2132	2.5301	2.1185	1.7652		1.1108	2.5019	2.5301	3.0928	2.1679
C9	4.9364	3.8033	2.7348	2.4984	2.2148	1.4878	1.1108	1.1108		2.1710	2.1722	2.1722	1.5187
H10	6.5425	5.3700	3.5645	3.9669	4.3650	3.4728	2.5019	2.5019	2.1710		1.7868	1.7868	1.1029
H11	5.2776	4.1454	2.2592	2.8327	3.8344	2.8059	3.0928	2.5301	2.1722	1.7868		1.7926	1.1054
H12	5.2776	4.1454	2.2592	2.8327	3.8344	2.8059	2.5301	3.0928	2.1722	1.7868	1.7926		1.1054
C13	5.4455	4.2742	2.4820	2.8735	3.5216	2.5254	2.1679	2.1679	1.5187	1.1029	1.1054	1.1054

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	179.782	C2	C4	H3	116.664
C2	C4	C6	123.391	H3	C4	C6	119.945
C4	C6	H5	119.056	C4	C6	C9	123.906
H5	C6	C9	117.038	C6	C9	H7	108.358
C6	C9	H8	108.358	C6	C9	C13	114.277
H7	C9	H8	105.230	H7	C9	C13	110.102
H8	C9	C13	110.102	C9	C13	H10	110.811
C9	C13	H11	110.763	C9	C13	H12	110.763
H10	C13	H11	108.019	H10	C13	H12	108.019
H11	C13	H12	108.358

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

using model chemistry: LSDA/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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Number	Element	Mulliken
1	N	-0.446
2	C	0.249
3	H	0.249
4	C	-0.204
5	H	0.232
6	C	-0.118
7	H	0.248
8	H	0.248
9	C	-0.497
10	H	0.229
11	H	0.227
12	H	0.227
13	C	-0.644

	x	y	z	Total
	1.871	-4.237	0.000	4.632
CHELPG
AIM
ESP

	x	y	z
x	7.315	-1.747	0.000
y	-1.747	12.174	0.000
z	0.000	0.000	4.541

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/3-21G

States and conformations

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