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	hartrees
Energy at 0K	-249.449522
Energy at 298.15K	-249.456216
Nuclear repulsion energy	195.128008

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3093	3084	3.06
2	A'	3071	3062	7.03
3	A'	3025	3016	26.01
4	A'	2965	2956	19.18
5	A'	2925	2916	16.36
6	A'	2228	2221	21.15
7	A'	1627	1622	26.56
8	A'	1474	1470	5.05
9	A'	1429	1425	15.41
10	A'	1386	1381	3.69
11	A'	1345	1341	7.37
12	A'	1307	1303	1.78
13	A'	1271	1267	1.82
14	A'	1075	1071	1.25
15	A'	1037	1034	6.29
16	A'	964	961	1.03
17	A'	861	858	4.99
18	A'	562	560	0.51
19	A'	497	496	0.01
20	A'	252	251	1.18
21	A'	142	142	3.71
22	A"	3019	3010	27.04
23	A"	2932	2923	9.98
24	A"	1470	1466	7.16
25	A"	1257	1253	0.24
26	A"	1075	1072	1.24
27	A"	970	967	30.08
28	A"	833	831	6.06
29	A"	721	719	0.64
30	A"	471	470	4.18
31	A"	267	266	0.02
32	A"	172	171	0.05
33	A"	123	123	3.63

Atom	x (Å)	y (Å)	z (Å)
N1	-1.422	2.840	0.000
C2	-0.795	1.857	0.000
H3	1.078	0.830	0.000
C4	0.000	0.673	0.000
H5	-1.614	-0.665	0.000
C6	-0.527	-0.568	0.000
H7	-0.093	-2.449	0.871
H8	-0.093	-2.449	-0.871
C9	0.242	-1.861	0.000
H10	2.224	-2.756	0.000
H11	2.143	-1.227	-0.888
H12	2.143	-1.227	0.888
C13	1.775	-1.756	0.000

	N1	C2	H3	C4	H5	C6	H7	H8	C9	H10	H11	H12	C13
N1		1.1660	3.2075	2.5923	3.5105	3.5233	5.5221	5.5221	4.9867	6.6789	5.4809	5.4809	5.5987
C2	1.1660		2.1358	1.4265	2.6515	2.4392	4.4483	4.4483	3.8596	5.5129	4.3512	4.3512	4.4339
H3	3.2075	2.1358		1.0890	3.0789	2.1280	3.5888	3.5888	2.8176	3.7650	2.4812	2.4812	2.6788
C4	2.5923	1.4265	1.0890		2.0962	1.3475	3.2417	3.2417	2.5449	4.0866	2.9983	2.9983	3.0082
H5	3.5105	2.6515	3.0789	2.0962		1.0912	2.5000	2.5000	2.2077	4.3699	3.9008	3.9008	3.5597
C6	3.5233	2.4392	2.1280	1.3475	1.0912		2.1176	2.1176	1.5046	3.5149	2.8898	2.8898	2.5904
H7	5.5221	4.4483	3.5888	3.2417	2.5000	2.1176		1.7413	1.1028	2.4940	3.0957	2.5480	2.1740
H8	5.5221	4.4483	3.5888	3.2417	2.5000	2.1176	1.7413		1.1028	2.4940	2.5480	3.0957	2.1740
C9	4.9867	3.8596	2.8176	2.5449	2.2077	1.5046	1.1028	1.1028		2.1742	2.1913	2.1913	1.5360
H10	6.6789	5.5129	3.7650	4.0866	4.3699	3.5149	2.4940	2.4940	2.1742		1.7697	1.7697	1.0959
H11	5.4809	4.3512	2.4812	2.9983	3.9008	2.8898	3.0957	2.5480	2.1913	1.7697		1.7754	1.0970
H12	5.4809	4.3512	2.4812	2.9983	3.9008	2.8898	2.5480	3.0957	2.1913	1.7697	1.7754		1.0970
C13	5.5987	4.4339	2.6788	3.0082	3.5597	2.5904	2.1740	2.1740	1.5360	1.0959	1.0970	1.0970

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	178.627	C2	C4	H3	115.568
C2	C4	C6	123.094	H3	C4	C6	121.338
C4	C6	H5	118.152	C4	C6	C9	126.238
H5	C6	C9	115.611	C6	C9	H7	107.615
C6	C9	H8	107.615	C6	C9	C13	116.847
H7	C9	H8	104.275	H7	C9	C13	109.862
H8	C9	C13	109.862	C9	C13	H10	110.278
C9	C13	H11	111.573	C9	C13	H12	111.573
H10	C13	H11	107.606	H10	C13	H12	107.606
H11	C13	H12	108.030

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

using model chemistry: BLYP/cc-pVTZ

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	-0.073
2	C	-0.081
3	H	0.124
4	C	-0.092
5	H	0.116
6	C	-0.074
7	H	0.094
8	H	0.094
9	C	-0.109
10	H	0.097
11	H	0.094
12	H	0.094
13	C	-0.285

	x	y	z	Total
	2.079	-4.427	0.000	4.891
CHELPG
AIM
ESP

<r²>	230.162
(<r²>)^1/2	15.171

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

using model chemistry: BLYP/cc-pVTZ

States and conformations

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