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	hartrees
Energy at 0K	-249.461433
Energy at 298.15K	-249.468306
Nuclear repulsion energy	196.922053

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3205	3066	1.80
2	A'	3179	3042	5.94
3	A'	3141	3005	22.79
4	A'	3059	2926	17.17
5	A'	3034	2903	14.19
6	A'	2367	2264	30.03
7	A'	1720	1646	29.65
8	A'	1510	1444	5.87
9	A'	1464	1400	15.65
10	A'	1424	1362	7.83
11	A'	1385	1325	5.68
12	A'	1338	1280	1.85
13	A'	1299	1243	2.10
14	A'	1124	1075	3.38
15	A'	1080	1033	5.38
16	A'	996	953	1.75
17	A'	911	872	5.27
18	A'	585	560	0.59
19	A'	517	495	0.03
20	A'	261	250	1.35
21	A'	148	141	3.96
22	A"	3131	2995	25.07
23	A"	3057	2925	8.05
24	A"	1505	1439	9.90
25	A"	1293	1237	0.20
26	A"	1106	1058	2.09
27	A"	1006	962	36.66
28	A"	862	824	9.79
29	A"	741	709	0.60
30	A"	501	480	5.46
31	A"	280	268	0.01
32	A"	181	173	0.08
33	A"	127	122	3.47

Atom	x (Å)	y (Å)	z (Å)
N1	-1.460	2.782	0.000
C2	-0.814	1.826	0.000
H3	1.071	0.830	0.000
C4	0.000	0.660	0.000
H5	-1.596	-0.678	0.000
C6	-0.515	-0.573	0.000
H7	-0.054	-2.431	0.868
H8	-0.054	-2.431	-0.868
C9	0.269	-1.843	0.000
H10	2.258	-2.679	0.000
H11	2.131	-1.160	-0.884
H12	2.131	-1.160	0.884
C13	1.781	-1.697	0.000

	N1	C2	H3	C4	H5	C6	H7	H8	C9	H10	H11	H12	C13
N1		1.1540	3.1954	2.5751	3.4626	3.4853	5.4688	5.4688	4.9369	6.6059	5.4051	5.4051	5.5288
C2	1.1540		2.1309	1.4212	2.6231	2.4171	4.4105	4.4105	3.8246	5.4519	4.2858	4.2858	4.3755
H3	3.1954	2.1309		1.0840	3.0637	2.1170	3.5575	3.5575	2.7906	3.7043	2.4224	2.4224	2.6257
C4	2.5751	1.4212	1.0840		2.0830	1.3363	3.2117	3.2117	2.5174	4.0308	2.9391	2.9391	2.9550
H5	3.4626	2.6231	3.0637	2.0830		1.0866	2.4913	2.4913	2.1985	4.3425	3.8611	3.8611	3.5278
C6	3.4853	2.4171	2.1170	1.3363	1.0866		2.1023	2.1023	1.4919	3.4816	2.8509	2.8509	2.5564
H7	5.4688	4.4105	3.5575	3.2117	2.4913	2.1023		1.7361	1.0973	2.4817	3.0759	2.5280	2.1584
H8	5.4688	4.4105	3.5575	3.2117	2.4913	2.1023	1.7361		1.0973	2.4817	2.5280	3.0759	2.1584
C9	4.9369	3.8246	2.7906	2.5174	2.1985	1.4919	1.0973	1.0973		2.1579	2.1720	2.1720	1.5195
H10	6.6059	5.4519	3.7043	4.0308	4.3425	3.4816	2.4817	2.4817	2.1579		1.7619	1.7619	1.0909
H11	5.4051	4.2858	2.4224	2.9391	3.8611	2.8509	3.0759	2.5280	2.1720	1.7619		1.7686	1.0925
H12	5.4051	4.2858	2.4224	2.9391	3.8611	2.8509	2.5280	3.0759	2.1720	1.7619	1.7686		1.0925
C13	5.5288	4.3755	2.6257	2.9550	3.5278	2.5564	2.1584	2.1584	1.5195	1.0909	1.0925	1.0925

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	179.118	C2	C4	H3	115.906
C2	C4	C6	122.427	H3	C4	C6	121.667
C4	C6	H5	118.204	C4	C6	C9	125.683
H5	C6	C9	116.113	C6	C9	H7	107.603
C6	C9	H8	107.603	C6	C9	C13	116.184
H7	C9	H8	104.578	H7	C9	C13	110.101
H8	C9	C13	110.101	C9	C13	H10	110.441
C9	C13	H11	111.470	C9	C13	H12	111.470
H10	C13	H11	107.601	H10	C13	H12	107.601
H11	C13	H12	108.088

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

using model chemistry: mPW1PW91/6-311G**

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	-0.284
2	C	0.091
3	H	0.155
4	C	-0.100
5	H	0.139
6	C	-0.098
7	H	0.150
8	H	0.150
9	C	-0.232
10	H	0.136
11	H	0.136
12	H	0.136
13	C	-0.378

	x	y	z	Total
	2.155	-4.433	0.000	4.929
CHELPG
AIM
ESP

	x	y	z
x	8.326	-1.827	0.000
y	-1.827	12.854	0.000
z	0.000	0.000	5.650

<r²>	225.152
(<r²>)^1/2	15.005

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

using model chemistry: mPW1PW91/6-311G**

States and conformations

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