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	hartrees
Energy at 0K	-249.464488
Energy at 298.15K	-249.471317
HF Energy	-249.464488
Nuclear repulsion energy	197.139885

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3214	3073	1.72
2	A'	3184	3044	5.23
3	A'	3144	3006	22.76
4	A'	3060	2925	17.32
5	A'	3040	2906	13.93
6	A'	2379	2275	32.57
7	A'	1734	1658	28.60
8	A'	1515	1448	5.14
9	A'	1469	1404	13.98
10	A'	1432	1369	6.45
11	A'	1395	1333	5.32
12	A'	1355	1296	1.58
13	A'	1322	1264	2.65
14	A'	1124	1075	2.49
15	A'	1078	1030	4.45
16	A'	997	953	1.86
17	A'	909	869	4.67
18	A'	586	560	0.63
19	A'	521	498	0.04
20	A'	269	257	1.19
21	A'	152	145	4.58
22	A"	3129	2992	24.37
23	A"	3065	2930	6.74
24	A"	1501	1435	8.99
25	A"	1300	1243	0.20
26	A"	1113	1064	1.62
27	A"	995	951	33.74
28	A"	861	823	9.46
29	A"	740	707	0.32
30	A"	493	472	5.22
31	A"	258	247	0.01
32	A"	167	159	0.00
33	A"	117	112	3.67

Atom	x (Å)	y (Å)	z (Å)
N1	-1.488	2.759	0.000
C2	-0.832	1.815	0.000
H3	1.066	0.837	0.000
C4	0.000	0.658	0.000
H5	-1.587	-0.680	0.000
C6	-0.509	-0.571	0.000
H7	-0.031	-2.424	0.868
H8	-0.031	-2.424	-0.868
C9	0.284	-1.837	0.000
H10	2.280	-2.654	0.000
H11	2.140	-1.139	-0.883
H12	2.140	-1.139	0.883
C13	1.797	-1.678	0.000

	N1	C2	H3	C4	H5	C6	H7	H8	C9	H10	H11	H12	C13
N1		1.1496	3.1965	2.5745	3.4404	3.4712	5.4532	5.4532	4.9256	6.5953	5.3973	5.3973	5.5210
C2	1.1496		2.1352	1.4250	2.6069	2.4080	4.4003	4.4003	3.8185	5.4457	4.2818	4.2818	4.3721
H3	3.1965	2.1352		1.0812	3.0568	2.1128	3.5487	3.5487	2.7863	3.6964	2.4158	2.4158	2.6197
C4	2.5745	1.4250	1.0812		2.0761	1.3303	3.2020	3.2020	2.5111	4.0209	2.9302	2.9302	2.9476
H5	3.4404	2.6069	3.0568	2.0761		1.0842	2.4931	2.4931	2.1998	4.3416	3.8576	3.8576	3.5285
C6	3.4712	2.4080	2.1128	1.3303	1.0842		2.1009	2.1009	1.4933	3.4803	2.8488	2.8488	2.5577
H7	5.4532	4.4003	3.5487	3.2020	2.4931	2.1009		1.7359	1.0942	2.4791	3.0712	2.5230	2.1568
H8	5.4532	4.4003	3.5487	3.2020	2.4931	2.1009	1.7359		1.0942	2.4791	2.5230	3.0712	2.1568
C9	4.9256	3.8185	2.7863	2.5111	2.1998	1.4933	1.0942	1.0942		2.1566	2.1708	2.1708	1.5215
H10	6.5953	5.4457	3.6964	4.0209	4.3416	3.4803	2.4791	2.4791	2.1566		1.7600	1.7600	1.0887
H11	5.3973	4.2818	2.4158	2.9302	3.8576	2.8488	3.0712	2.5230	2.1708	1.7600		1.7666	1.0904
H12	5.3973	4.2818	2.4158	2.9302	3.8576	2.8488	2.5230	3.0712	2.1708	1.7600	1.7666		1.0904
C13	5.5210	4.3721	2.6197	2.9476	3.5285	2.5577	2.1568	2.1568	1.5215	1.0887	1.0904	1.0904

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	179.078	C2	C4	H3	116.183
C2	C4	C6	121.797	H3	C4	C6	122.019
C4	C6	H5	118.244	C4	C6	C9	125.474
H5	C6	C9	116.282	C6	C9	H7	107.575
C6	C9	H8	107.575	C6	C9	C13	116.067
H7	C9	H8	104.982	H7	C9	C13	110.015
H8	C9	C13	110.015	C9	C13	H10	110.324
C9	C13	H11	111.354	C9	C13	H12	111.354
H10	C13	H11	107.732	H10	C13	H12	107.732
H11	C13	H12	108.194

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

using model chemistry: wB97X-D/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	-0.096
2	C	-0.059
3	H	0.157
4	C	-0.139
5	H	0.144
6	C	-0.101
7	H	0.099
8	H	0.099
9	C	-0.107
10	H	0.102
11	H	0.097
12	H	0.097
13	C	-0.292

	x	y	z	Total
	2.217	-4.460	0.000	4.981
CHELPG
AIM
ESP

	x	y	z
x	8.839	-1.790	0.000
y	-1.790	13.051	0.000
z	0.000	0.000	6.296

<r²>	224.783
(<r²>)^1/2	14.993

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

using model chemistry: wB97X-D/cc-pVTZ

States and conformations

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