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	hartrees
Energy at 0K	-249.403198
Energy at 298.15K	-249.410018
Nuclear repulsion energy	197.150011

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3195	3068	2.51
2	A'	3172	3046	6.38
3	A'	3136	3011	23.70
4	A'	3051	2929	18.07
5	A'	3029	2908	13.96
6	A'	2356	2262	26.99
7	A'	1717	1648	27.76
8	A'	1498	1438	5.98
9	A'	1458	1399	14.72
10	A'	1411	1354	8.33
11	A'	1376	1321	6.01
12	A'	1340	1287	0.33
13	A'	1310	1258	2.64
14	A'	1115	1071	4.01
15	A'	1077	1034	4.54
16	A'	988	948	1.72
17	A'	909	873	5.18
18	A'	579	556	0.60
19	A'	515	494	0.02
20	A'	263	252	1.43
21	A'	150	144	3.98
22	A"	3123	2998	26.58
23	A"	3052	2930	8.13
24	A"	1489	1429	9.95
25	A"	1283	1232	0.25
26	A"	1098	1054	1.81
27	A"	1000	960	35.78
28	A"	855	821	8.49
29	A"	735	706	0.62
30	A"	498	479	5.34
31	A"	255	245	0.02
32	A"	175	168	0.31
33	A"	128	123	3.15

Atom	x (Å)	y (Å)	z (Å)
N1	-1.449	2.783	0.000
C2	-0.807	1.823	0.000
H3	1.071	0.816	0.000
C4	0.000	0.654	0.000
H5	-1.601	-0.679	0.000
C6	-0.520	-0.577	0.000
H7	-0.054	-2.435	0.867
H8	-0.054	-2.435	-0.867
C9	0.265	-1.844	0.000
H10	2.262	-2.662	0.000
H11	2.118	-1.145	-0.883
H12	2.118	-1.145	0.883
C13	1.775	-1.687	0.000

	N1	C2	H3	C4	H5	C6	H7	H8	C9	H10	H11	H12	C13
N1		1.1545	3.1969	2.5753	3.4650	3.4857	5.4697	5.4697	4.9344	6.5893	5.3784	5.3784	5.5113
C2	1.1545		2.1315	1.4208	2.6246	2.4170	4.4096	4.4096	3.8209	5.4348	4.2596	4.2596	4.3577
H3	3.1969	2.1315		1.0836	3.0619	2.1147	3.5474	3.5474	2.7799	3.6764	2.3916	2.3916	2.6002
C4	2.5753	1.4208	1.0836		2.0829	1.3358	3.2081	3.2081	2.5121	4.0140	2.9155	2.9155	2.9378
H5	3.4650	2.6246	3.0619	2.0829		1.0859	2.4955	2.4955	2.2000	4.3423	3.8505	3.8505	3.5232
C6	3.4857	2.4170	2.1147	1.3358	1.0859		2.1023	2.1023	1.4908	3.4766	2.8390	2.8390	2.5492
H7	5.4697	4.4096	3.5474	3.2081	2.4955	2.1023		1.7348	1.0964	2.4835	3.0733	2.5260	2.1576
H8	5.4697	4.4096	3.5474	3.2081	2.4955	2.1023	1.7348		1.0964	2.4835	2.5260	3.0733	2.1576
C9	4.9344	3.8209	2.7799	2.5121	2.2000	1.4908	1.0964	1.0964		2.1580	2.1687	2.1687	1.5181
H10	6.5893	5.4348	3.6764	4.0140	4.3423	3.4766	2.4835	2.4835	2.1580		1.7618	1.7618	1.0899
H11	5.3784	4.2596	2.3916	2.9155	3.8505	2.8390	3.0733	2.5260	2.1687	1.7618		1.7665	1.0918
H12	5.3784	4.2596	2.3916	2.9155	3.8505	2.8390	2.5260	3.0733	2.1687	1.7618	1.7665		1.0918
C13	5.5113	4.3577	2.6002	2.9378	3.5232	2.5492	2.1576	2.1576	1.5181	1.0899	1.0918	1.0918

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	179.139	C2	C4	H3	116.008
C2	C4	C6	122.482	H3	C4	C6	121.510
C4	C6	H5	118.286	C4	C6	C9	125.341
H5	C6	C9	116.373	C6	C9	H7	107.722
C6	C9	H8	107.722	C6	C9	C13	115.820
H7	C9	H8	104.579	H7	C9	C13	110.182
H8	C9	C13	110.182	C9	C13	H10	110.600
C9	C13	H11	111.339	C9	C13	H12	111.339
H10	C13	H11	107.708	H10	C13	H12	107.708
H11	C13	H12	107.987

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

using model chemistry: B1B95/6-311G**

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	-0.258
2	C	0.065
3	H	0.155
4	C	-0.099
5	H	0.141
6	C	-0.093
7	H	0.151
8	H	0.151
9	C	-0.240
10	H	0.136
11	H	0.136
12	H	0.136
13	C	-0.383

	x	y	z	Total
	2.108	-4.381	0.000	4.862
CHELPG
AIM
ESP

	x	y	z
x	8.359	-1.828	0.000
y	-1.828	12.878	0.000
z	0.000	0.000	5.662

<r²>	224.280
(<r²>)^1/2	14.976

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

using model chemistry: B1B95/6-311G**

States and conformations

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