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	hartrees
Energy at 0K	-249.478656
Energy at 298.15K	-249.485489
Nuclear repulsion energy	195.412121

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3188	3092	2.22
2	A'	3158	3063	6.37
3	A'	3114	3020	22.77
4	A'	3036	2945	16.84
5	A'	3006	2916	17.80
6	A'	2337	2267	24.38
7	A'	1703	1652	26.69
8	A'	1480	1436	3.74
9	A'	1436	1393	11.61
10	A'	1407	1365	4.15
11	A'	1370	1329	9.75
12	A'	1323	1283	1.13
13	A'	1283	1245	1.57
14	A'	1112	1078	3.06
15	A'	1070	1038	6.22
16	A'	989	959	1.39
17	A'	900	873	4.72
18	A'	578	561	0.36
19	A'	509	493	0.00
20	A'	260	252	1.16
21	A'	148	143	3.40
22	A"	3107	3014	24.62
23	A"	3026	2935	10.67
24	A"	1473	1429	6.53
25	A"	1279	1241	0.15
26	A"	1094	1061	1.45
27	A"	997	967	25.00
28	A"	850	824	7.90
29	A"	736	714	0.71
30	A"	491	476	4.12
31	A"	285	277	0.01
32	A"	181	176	0.10
33	A"	127	123	3.38

Atom	x (Å)	y (Å)	z (Å)
N1	-1.473	2.805	0.000
C2	-0.820	1.840	0.000
H3	1.079	0.842	0.000
C4	0.000	0.668	0.000
H5	-1.605	-0.683	0.000
C6	-0.514	-0.575	0.000
H7	-0.057	-2.448	0.874
H8	-0.057	-2.448	-0.874
C9	0.272	-1.854	0.000
H10	2.268	-2.710	0.000
H11	2.151	-1.177	-0.891
H12	2.151	-1.177	0.891
C13	1.793	-1.718	0.000

	N1	C2	H3	C4	H5	C6	H7	H8	C9	H10	H11	H12	C13
N1		1.1649	3.2197	2.5957	3.4907	3.5140	5.5108	5.5108	4.9751	6.6647	5.4576	5.4576	5.5788
C2	1.1649		2.1455	1.4309	2.6426	2.4351	4.4430	4.4430	3.8524	5.4998	4.3274	4.3274	4.4145
H3	3.2197	2.1455		1.0928	3.0866	2.1323	3.5888	3.5888	2.8142	3.7462	2.4535	2.4535	2.6574
C4	2.5957	1.4309	1.0928		2.0977	1.3455	3.2371	3.2371	2.5365	4.0691	2.9706	2.9706	2.9842
H5	3.4907	2.6426	3.0866	2.0977		1.0958	2.5054	2.5054	2.2117	4.3713	3.8913	3.8913	3.5516
C6	3.5140	2.4351	2.1323	1.3455	1.0958		2.1170	2.1170	1.5008	3.5071	2.8738	2.8738	2.5744
H7	5.5108	4.4430	3.5888	3.2371	2.5054	2.1170		1.7489	1.1071	2.4975	3.0994	2.5474	2.1723
H8	5.5108	4.4430	3.5888	3.2371	2.5054	2.1170	1.7489		1.1071	2.4975	2.5474	3.0994	2.1723
C9	4.9751	3.8524	2.8142	2.5365	2.2117	1.5008	1.1071	1.1071		2.1724	2.1872	2.1872	1.5273
H10	6.6647	5.4998	3.7462	4.0691	4.3713	3.5071	2.4975	2.4975	2.1724		1.7774	1.7774	1.1006
H11	5.4576	4.3274	2.4535	2.9706	3.8913	2.8738	3.0994	2.5474	2.1872	1.7774		1.7823	1.1021
H12	5.4576	4.3274	2.4535	2.9706	3.8913	2.8738	2.5474	3.0994	2.1872	1.7774	1.7823		1.1021
C13	5.5788	4.4145	2.6574	2.9842	3.5516	2.5744	2.1723	2.1723	1.5273	1.1006	1.1021	1.1021

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	179.114	C2	C4	H3	115.814
C2	C4	C6	122.556	H3	C4	C6	121.630
C4	C6	H5	118.107	C4	C6	C9	125.953
H5	C6	C9	115.940	C6	C9	H7	107.579
C6	C9	H8	107.579	C6	C9	C13	116.459
H7	C9	H8	104.349	H7	C9	C13	110.076
H8	C9	C13	110.076	C9	C13	H10	110.461
C9	C13	H11	111.550	C9	C13	H12	111.550
H10	C13	H11	107.592	H10	C13	H12	107.592
H11	C13	H12	107.918

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

using model chemistry: B3LYP/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	-0.104
2	C	-0.074
3	H	0.023
4	C	0.005
5	H	0.005
6	C	0.008
7	H	0.039
8	H	0.039
9	C	-0.013
10	H	0.025
11	H	0.035
12	H	0.035
13	C	-0.024

	x	y	z	Total
	2.069	-4.227	0.000	4.706
CHELPG
AIM
ESP

	x	y	z
x	8.305	-1.803	0.000
y	-1.803	12.809	0.000
z	0.000	0.000	5.429

<r²>	228.395
(<r²>)^1/2	15.113

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

using model chemistry: B3LYP/cc-pVDZ

States and conformations

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