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	hartrees
Energy at 0K	-249.385881
Energy at 298.15K	-249.392711
Nuclear repulsion energy	196.451939

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3197	3073	1.96
2	A'	3173	3050	5.74
3	A'	3136	3015	19.46
4	A'	3050	2932	15.77
5	A'	3020	2904	14.08
6	A'	2345	2255	27.08
7	A'	1707	1641	29.62
8	A'	1501	1443	4.62
9	A'	1453	1397	12.32
10	A'	1411	1356	5.85
11	A'	1373	1320	7.80
12	A'	1330	1279	1.41
13	A'	1289	1239	2.01
14	A'	1115	1072	3.27
15	A'	1072	1031	5.20
16	A'	987	949	1.25
17	A'	903	869	4.39
18	A'	580	558	0.77
19	A'	512	492	0.07
20	A'	258	248	1.54
21	A'	145	140	4.18
22	A"	3127	3006	20.51
23	A"	3046	2928	7.67
24	A"	1494	1437	7.44
25	A"	1282	1233	0.13
26	A"	1098	1055	1.67
27	A"	1006	967	24.66
28	A"	856	823	7.13
29	A"	736	708	0.73
30	A"	502	483	6.23
31	A"	278	267	0.00
32	A"	183	176	0.02
33	A"	127	122	3.79

Atom	x (Å)	y (Å)	z (Å)
N1	-1.453	2.796	0.000
C2	-0.810	1.831	0.000
H3	1.073	0.830	0.000
C4	0.000	0.662	0.000
H5	-1.600	-0.677	0.000
C6	-0.516	-0.573	0.000
H7	-0.062	-2.438	0.869
H8	-0.062	-2.438	-0.869
C9	0.264	-1.847	0.000
H10	2.254	-2.694	0.000
H11	2.133	-1.171	-0.886
H12	2.133	-1.171	0.886
C13	1.780	-1.709	0.000

	N1	C2	H3	C4	H5	C6	H7	H8	C9	H10	H11	H12	C13
N1		1.1592	3.2007	2.5813	3.4761	3.4965	5.4851	5.4851	4.9504	6.6244	5.4209	5.4209	5.5451
C2	1.1592		2.1327	1.4223	2.6297	2.4219	4.4208	4.4208	3.8321	5.4653	4.2972	4.2972	4.3868
H3	3.2007	2.1327		1.0859	3.0684	2.1198	3.5674	3.5674	2.7972	3.7172	2.4323	2.4323	2.6359
C4	2.5813	1.4223	1.0859		2.0865	1.3387	3.2207	3.2207	2.5235	4.0431	2.9493	2.9493	2.9653
H5	3.4761	2.6297	3.0684	2.0865		1.0886	2.4941	2.4941	2.2002	4.3494	3.8684	3.8684	3.5339
C6	3.4965	2.4219	2.1198	1.3387	1.0886		2.1074	2.1074	1.4942	3.4890	2.8571	2.8571	2.5621
H7	5.4851	4.4208	3.5674	3.2207	2.4941	2.1074		1.7372	1.0999	2.4864	3.0827	2.5347	2.1634
H8	5.4851	4.4208	3.5674	3.2207	2.4941	2.1074	1.7372		1.0999	2.4864	2.5347	3.0827	2.1634
C9	4.9504	3.8321	2.7972	2.5235	2.2002	1.4942	1.0999	1.0999		2.1628	2.1766	2.1766	1.5230
H10	6.6244	5.4653	3.7172	4.0431	4.3494	3.4890	2.4864	2.4864	2.1628		1.7660	1.7660	1.0932
H11	5.4209	4.2972	2.4323	2.9493	3.8684	2.8571	3.0827	2.5347	2.1766	1.7660		1.7718	1.0947
H12	5.4209	4.2972	2.4323	2.9493	3.8684	2.8571	2.5347	3.0827	2.1766	1.7660	1.7718		1.0947
C13	5.5451	4.3868	2.6359	2.9653	3.5339	2.5621	2.1634	2.1634	1.5230	1.0932	1.0947	1.0947

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	178.952	C2	C4	H3	115.841
C2	C4	C6	122.587	H3	C4	C6	121.573
C4	C6	H5	118.187	C4	C6	C9	125.862
H5	C6	C9	115.951	C6	C9	H7	107.690
C6	C9	H8	107.690	C6	C9	C13	116.246
H7	C9	H8	104.316	H7	C9	C13	110.098
H8	C9	C13	110.098	C9	C13	H10	110.446
C9	C13	H11	111.455	C9	C13	H12	111.455
H10	C13	H11	107.639	H10	C13	H12	107.639
H11	C13	H12	108.040

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

using model chemistry: B3PW91/6-31G(2df,p)

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	-0.353
2	C	0.299
3	H	0.162
4	C	-0.238
5	H	0.151
6	C	-0.050
7	H	0.155
8	H	0.155
9	C	-0.278
10	H	0.150
11	H	0.154
12	H	0.154
13	C	-0.461

	x	y	z	Total
	2.131	-4.387	0.000	4.877
CHELPG
AIM
ESP

	x	y	z
x	8.178	-1.858	0.000
y	-1.858	12.750	0.000
z	0.000	0.000	5.558

<r²>	225.826
(<r²>)^1/2	15.028

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

using model chemistry: B3PW91/6-31G(2df,p)

States and conformations

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