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	hartrees
Energy at 0K	-249.466956
Energy at 298.15K	-249.473750
Nuclear repulsion energy	195.697376

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3201	3066	2.93
2	A'	3172	3039	8.21
3	A'	3129	2997	25.89
4	A'	3055	2927	17.48
5	A'	3019	2892	18.02
6	A'	2345	2246	25.75
7	A'	1711	1639	26.82
8	A'	1537	1473	4.87
9	A'	1495	1433	9.31
10	A'	1445	1384	4.78
11	A'	1400	1341	10.53
12	A'	1349	1292	1.06
13	A'	1313	1258	2.39
14	A'	1117	1071	1.95
15	A'	1075	1030	4.76
16	A'	997	955	1.72
17	A'	899	861	3.45
18	A'	577	553	0.50
19	A'	510	488	0.04
20	A'	260	249	1.37
21	A'	149	143	4.20
22	A"	3121	2990	28.83
23	A"	3038	2911	12.70
24	A"	1530	1466	7.12
25	A"	1303	1248	0.16
26	A"	1116	1069	1.10
27	A"	1006	964	26.07
28	A"	855	819	8.25
29	A"	744	713	0.31
30	A"	494	473	6.30
31	A"	278	266	0.00
32	A"	177	170	0.01
33	A"	124	118	3.92

Atom	x (Å)	y (Å)	z (Å)
N1	-1.473	2.801	0.000
C2	-0.820	1.837	0.000
H3	1.073	0.839	0.000
C4	0.000	0.667	0.000
H5	-1.599	-0.682	0.000
C6	-0.515	-0.574	0.000
H7	-0.051	-2.445	0.871
H8	-0.051	-2.445	-0.871
C9	0.271	-1.854	0.000
H10	2.266	-2.702	0.000
H11	2.147	-1.176	-0.887
H12	2.147	-1.176	0.887
C13	1.794	-1.714	0.000

	N1	C2	H3	C4	H5	C6	H7	H8	C9	H10	H11	H12	C13
N1		1.1641	3.2143	2.5929	3.4856	3.5082	5.5046	5.5046	4.9706	6.6529	5.4508	5.4508	5.5732
C2	1.1641		2.1403	1.4288	2.6368	2.4300	4.4368	4.4368	3.8486	5.4887	4.3212	4.3212	4.4098
H3	3.2143	2.1403		1.0866	3.0743	2.1251	3.5784	3.5784	2.8095	3.7361	2.4497	2.4497	2.6529
C4	2.5929	1.4288	1.0866		2.0920	1.3434	3.2320	3.2320	2.5354	4.0601	2.9657	2.9657	2.9815
H5	3.4856	2.6368	3.0743	2.0920		1.0893	2.5020	2.5020	2.2060	4.3606	3.8810	3.8810	3.5460
C6	3.5082	2.4300	2.1251	1.3434	1.0893		2.1154	2.1154	1.5017	3.5016	2.8698	2.8698	2.5750
H7	5.5046	4.4368	3.5784	3.2320	2.5020	2.1154		1.7421	1.1008	2.4889	3.0875	2.5382	2.1672
H8	5.5046	4.4368	3.5784	3.2320	2.5020	2.1154	1.7421		1.1008	2.4889	2.5382	3.0875	2.1672
C9	4.9706	3.8486	2.8095	2.5354	2.2060	1.5017	1.1008	1.1008		2.1683	2.1834	2.1834	1.5297
H10	6.6529	5.4887	3.7361	4.0601	4.3606	3.5016	2.4889	2.4889	2.1683		1.7685	1.7685	1.0945
H11	5.4508	4.3212	2.4497	2.9657	3.8810	2.8698	3.0875	2.5382	2.1834	1.7685		1.7735	1.0958
H12	5.4508	4.3212	2.4497	2.9657	3.8810	2.8698	2.5382	3.0875	2.1834	1.7685	1.7735		1.0958
C13	5.5732	4.4098	2.6529	2.9815	3.5460	2.5750	2.1672	2.1672	1.5297	1.0945	1.0958	1.0958

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	179.053	C2	C4	H3	115.950
C2	C4	C6	122.433	H3	C4	C6	121.618
C4	C6	H5	118.249	C4	C6	C9	125.942
H5	C6	C9	115.810	C6	C9	H7	107.752
C6	C9	H8	107.752	C6	C9	C13	116.300
H7	C9	H8	104.618	H7	C9	C13	109.877
H8	C9	C13	109.877	C9	C13	H10	110.331
C9	C13	H11	111.463	C9	C13	H12	111.463
H10	C13	H11	107.688	H10	C13	H12	107.688
H11	C13	H12	108.047

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

using model chemistry: B3LYPultrafine/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	-0.477
2	C	0.308
3	H	0.178
4	C	-0.149
5	H	0.161
6	C	-0.067
7	H	0.166
8	H	0.166
9	C	-0.303
10	H	0.157
11	H	0.158
12	H	0.158
13	C	-0.456

	x	y	z	Total
	2.121	-4.317	0.000	4.810
CHELPG
AIM
ESP

	x	y	z
x	7.803	-1.857	0.000
y	-1.857	12.463	0.000
z	0.000	0.000	5.042

<r²>	227.830
(<r²>)^1/2	15.094

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

using model chemistry: B3LYPultrafine/6-31G*

States and conformations

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