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	hartrees
Energy at 0K	-248.113528
Energy at 298.15K	-248.120338
Nuclear repulsion energy	197.841038

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3088	3050	2.08
2	A'	3082	3044	1.85
3	A'	3065	3028	10.49
4	A'	2972	2936	11.84
5	A'	2942	2906	6.90
6	A'	2297	2269	26.79
7	A'	1677	1656	33.34
8	A'	1434	1416	9.27
9	A'	1381	1364	29.18
10	A'	1355	1338	13.76
11	A'	1323	1307	3.56
12	A'	1274	1258	1.33
13	A'	1239	1224	2.22
14	A'	1103	1089	6.70
15	A'	1066	1053	7.79
16	A'	965	953	1.44
17	A'	912	900	8.11
18	A'	577	570	1.06
19	A'	509	502	0.40
20	A'	266	263	1.05
21	A'	146	144	3.64
22	A"	3044	3007	11.62
23	A"	2964	2928	2.85
24	A"	1426	1409	14.40
25	A"	1227	1212	0.05
26	A"	1051	1038	1.42
27	A"	952	940	38.74
28	A"	829	819	10.87
29	A"	710	701	1.54
30	A"	495	489	6.24
31	A"	279	276	0.11
32	A"	194	192	0.71
33	A"	134	133	2.72

Atom	x (Å)	y (Å)	z (Å)
N1	-1.400	2.790	0.000
C2	-0.775	1.811	0.000
H3	1.088	0.772	0.000
C4	0.000	0.639	0.000
H5	-1.628	-0.680	0.000
C6	-0.535	-0.588	0.000
H7	-0.075	-2.442	0.872
H8	-0.075	-2.442	-0.872
C9	0.246	-1.840	0.000
H10	2.254	-2.640	0.000
H11	2.082	-1.113	-0.890
H12	2.082	-1.113	0.890
C13	1.742	-1.667	0.000

	N1	C2	H3	C4	H5	C6	H7	H8	C9	H10	H11	H12	C13
N1		1.1610	3.2031	2.5660	3.4771	3.4864	5.4671	5.4671	4.9135	6.5445	5.3047	5.3047	5.4528
C2	1.1610		2.1333	1.4051	2.6327	2.4107	4.3978	4.3978	3.7911	5.3838	4.1834	4.1834	4.2934
H3	3.2031	2.1333		1.0964	3.0799	2.1178	3.5281	3.5281	2.7446	3.6057	2.3090	2.3090	2.5255
C4	2.5660	1.4051	1.0964		2.0951	1.3384	3.2032	3.2032	2.4911	3.9789	2.8624	2.8624	2.8901
H5	3.4771	2.6327	3.0799	2.0951		1.0967	2.5056	2.5056	2.2041	4.3488	3.8394	3.8394	3.5116
C6	3.4864	2.4107	2.1178	1.3384	1.0967		2.1004	2.1004	1.4759	3.4628	2.8134	2.8134	2.5200
H7	5.4671	4.3978	3.5281	3.2032	2.5056	2.1004		1.7445	1.1077	2.4952	3.0863	2.5339	2.1596
H8	5.4671	4.3978	3.5281	3.2032	2.5056	2.1004	1.7445		1.1077	2.4952	2.5339	3.0863	2.1596
C9	4.9135	3.7911	2.7446	2.4911	2.2041	1.4759	1.1077	1.1077		2.1615	2.1657	2.1657	1.5058
H10	6.5445	5.3838	3.6057	3.9789	4.3488	3.4628	2.4952	2.4952	2.1615		1.7758	1.7758	1.0992
H11	5.3047	4.1834	2.3090	2.8624	3.8394	2.8134	3.0863	2.5339	2.1657	1.7758		1.7795	1.1021
H12	5.3047	4.1834	2.3090	2.8624	3.8394	2.8134	2.5339	3.0863	2.1657	1.7758	1.7795		1.1021
C13	5.4528	4.2934	2.5255	2.8901	3.5116	2.5200	2.1596	2.1596	1.5058	1.0992	1.1021	1.1021

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	179.055	C2	C4	H3	116.499
C2	C4	C6	122.955	H3	C4	C6	120.547
C4	C6	H5	118.378	C4	C6	C9	124.472
H5	C6	C9	117.151	C6	C9	H7	107.926
C6	C9	H8	107.926	C6	C9	C13	115.373
H7	C9	H8	103.900	H7	C9	C13	110.524
H8	C9	C13	110.524	C9	C13	H10	111.184
C9	C13	H11	111.345	C9	C13	H12	111.345
H10	C13	H11	107.551	H10	C13	H12	107.551
H11	C13	H12	107.672

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

using model chemistry: LSDA/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	-0.217
2	C	0.022
3	H	0.173
4	C	-0.110
5	H	0.164
6	C	-0.120
7	H	0.181
8	H	0.181
9	C	-0.297
10	H	0.166
11	H	0.167
12	H	0.167
13	C	-0.477

	x	y	z	Total
	2.091	-4.545	0.000	5.003
CHELPG
AIM
ESP

	x	y	z
x	8.659	-1.990	0.000
y	-1.990	13.585	0.000
z	0.000	0.000	5.814

<r²>	0.000
(<r²>)^1/2	0.000

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

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

States and conformations

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