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	hartrees
Energy at 0K	-249.428190
Energy at 298.15K	-249.435045
Nuclear repulsion energy	196.285238

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3220	3086	1.58
2	A'	3193	3060	5.11
3	A'	3153	3021	22.52
4	A'	3062	2934	17.24
5	A'	3041	2914	14.50
6	A'	2352	2254	37.95
7	A'	1721	1649	30.65
8	A'	1486	1424	5.00
9	A'	1446	1386	15.41
10	A'	1409	1350	6.57
11	A'	1370	1313	6.09
12	A'	1332	1276	2.23
13	A'	1291	1237	1.24
14	A'	1125	1078	4.17
15	A'	1078	1033	5.57
16	A'	991	949	1.21
17	A'	916	878	5.28
18	A'	581	557	0.63
19	A'	511	490	0.02
20	A'	259	248	1.41
21	A'	147	140	4.31
22	A"	3141	3010	22.53
23	A"	3069	2941	6.29
24	A"	1481	1420	8.75
25	A"	1279	1225	0.27
26	A"	1096	1050	2.17
27	A"	995	953	33.22
28	A"	855	820	7.48
29	A"	733	702	0.65
30	A"	490	469	4.76
31	A"	277	266	0.00
32	A"	185	177	0.09
33	A"	129	124	3.63

Atom	x (Å)	y (Å)	z (Å)
N1	-1.473	2.789	0.000
C2	-0.823	1.826	0.000
H3	1.075	0.838	0.000
C4	0.000	0.661	0.000
H5	-1.599	-0.689	0.000
C6	-0.512	-0.579	0.000
H7	-0.046	-2.439	0.872
H8	-0.046	-2.439	-0.872
C9	0.277	-1.847	0.000
H10	2.271	-2.679	0.000
H11	2.138	-1.154	-0.889
H12	2.138	-1.154	0.889
C13	1.789	-1.695	0.000

	N1	C2	H3	C4	H5	C6	H7	H8	C9	H10	H11	H12	C13
N1		1.1618	3.2088	2.5883	3.4797	3.5027	5.4889	5.4889	4.9552	6.6271	5.4200	5.4200	5.5451
C2	1.1618		2.1393	1.4267	2.6316	2.4255	4.4220	4.4220	3.8343	5.4654	4.2939	4.2939	4.3842
H3	3.2088	2.1393		1.0891	3.0788	2.1278	3.5713	3.5713	2.8013	3.7153	2.4269	2.4269	2.6321
C4	2.5883	1.4267	1.0891		2.0923	1.3418	3.2203	3.2203	2.5231	4.0389	2.9417	2.9417	2.9581
H5	3.4797	2.6316	3.0788	2.0923		1.0921	2.4973	2.4973	2.2046	4.3520	3.8692	3.8692	3.5343
C6	3.5027	2.4255	2.1278	1.3418	1.0921		2.1061	2.1061	1.4931	3.4866	2.8537	2.8537	2.5575
H7	5.4889	4.4220	3.5713	3.2203	2.4973	2.1061		1.7435	1.1019	2.4870	3.0853	2.5336	2.1632
H8	5.4889	4.4220	3.5713	3.2203	2.4973	2.1061	1.7435		1.1019	2.4870	2.5336	3.0853	2.1632
C9	4.9552	3.8343	2.8013	2.5231	2.2046	1.4931	1.1019	1.1019		2.1611	2.1759	2.1759	1.5200
H10	6.6271	5.4654	3.7153	4.0389	4.3520	3.4866	2.4870	2.4870	2.1611		1.7702	1.7702	1.0958
H11	5.4200	4.2939	2.4269	2.9417	3.8692	2.8537	3.0853	2.5336	2.1759	1.7702		1.7778	1.0975
H12	5.4200	4.2939	2.4269	2.9417	3.8692	2.8537	2.5336	3.0853	2.1759	1.7702	1.7778		1.0975
C13	5.5451	4.3842	2.6321	2.9581	3.5343	2.5575	2.1632	2.1632	1.5200	1.0958	1.0975	1.0975

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	178.798	C2	C4	H3	115.856
C2	C4	C6	122.320	H3	C4	C6	121.823
C4	C6	H5	118.183	C4	C6	C9	125.659
H5	C6	C9	116.158	C6	C9	H7	107.545
C6	C9	H8	107.545	C6	C9	C13	116.154
H7	C9	H8	104.590	H7	C9	C13	110.168
H8	C9	C13	110.168	C9	C13	H10	110.363
C9	C13	H11	111.444	C9	C13	H12	111.444
H10	C13	H11	107.627	H10	C13	H12	107.627
H11	C13	H12	108.172

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

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	-0.181
2	C	-1.011
3	H	-0.833
4	C	1.544
5	H	-0.628
6	C	0.598
7	H	-0.044
8	H	-0.044
9	C	0.353
10	H	-0.237
11	H	-0.018
12	H	-0.018
13	C	0.518

	x	y	z	Total
	2.268	-4.601	0.000	5.129
CHELPG
AIM
ESP

	x	y	z
x	9.489	-1.995	0.000
y	-1.995	14.026	0.000
z	0.000	0.000	7.119

<r²>	226.632
(<r²>)^1/2	15.054

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

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