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	hartrees
Energy at 0K	-246.367033
Energy at 298.15K	-246.373420
Nuclear repulsion energy	192.719007

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3485	3110	0.60
2	A'	3449	3078	8.93
3	A'	3435	3065	16.95
4	A'	3319	2962	1.95
5	A'	3313	2957	0.47
6	A'	2350	2097	8.40
7	A'	1809	1615	19.98
8	A'	1691	1509	2.90
9	A'	1648	1471	3.56
10	A'	1579	1409	1.24
11	A'	1499	1338	17.43
12	A'	1402	1251	0.46
13	A'	1367	1220	1.60
14	A'	1191	1063	1.92
15	A'	1125	1004	0.22
16	A'	1020	910	1.29
17	A'	949	847	1.78
18	A'	590	527	0.53
19	A'	512	457	0.14
20	A'	261	233	1.02
21	A'	147	132	2.15
22	A"	3487	3111	1.21
23	A"	3404	3038	0.11
24	A"	1688	1506	4.12
25	A"	1389	1239	0.02
26	A"	1196	1067	0.25
27	A"	1060	946	17.17
28	A"	892	796	7.54
29	A"	788	703	0.95
30	A"	473	422	3.65
31	A"	263	234	0.03
32	A"	166	148	0.17
33	A"	103	92	2.01

Atom	x (Å)	y (Å)	z (Å)
N1	-1.509	2.851	0.000
C2	-0.831	1.862	0.000
H3	1.087	0.832	0.000
C4	0.000	0.663	0.000
H5	-1.617	-0.704	0.000
C6	-0.521	-0.583	0.000
H7	-0.029	-2.481	0.885
H8	-0.029	-2.481	-0.885
C9	0.281	-1.892	0.000
H10	2.305	-2.715	0.000
H11	2.162	-1.178	-0.894
H12	2.162	-1.178	0.894
C13	1.825	-1.725	0.000

	N1	C2	H3	C4	H5	C6	H7	H8	C9	H10	H11	H12	C13
N1		1.1999	3.2889	2.6586	3.5570	3.5735	5.6044	5.6044	5.0702	6.7484	5.5239	5.5239	5.6626
C2	1.1999		2.1763	1.4587	2.6837	2.4642	4.5041	4.5041	3.9152	5.5485	4.3583	4.3583	4.4633
H3	3.2889	2.1763		1.0997	3.1094	2.1418	3.6063	3.6063	2.8408	3.7509	2.4487	2.4487	2.6616
C4	2.6586	1.4587	1.0997		2.1173	1.3504	3.2663	3.2663	2.5704	4.0898	2.9768	2.9768	3.0056
H5	3.5570	2.6837	3.1094	2.1173		1.1022	2.5421	2.5421	2.2392	4.4080	3.9117	3.9117	3.5907
C6	3.5735	2.4642	2.1418	1.3504	1.1022		2.1515	2.1515	1.5357	3.5409	2.8900	2.8900	2.6101
H7	5.6044	4.5041	3.6063	3.2663	2.5421	2.1515		1.7701	1.1075	2.5078	3.1084	2.5490	2.1899
H8	5.6044	4.5041	3.6063	3.2663	2.5421	2.1515	1.7701		1.1075	2.5078	2.5490	3.1084	2.1899
C9	5.0702	3.9152	2.8408	2.5704	2.2392	1.5357	1.1075	1.1075		2.1853	2.2012	2.2012	1.5535
H10	6.7484	5.5485	3.7509	4.0898	4.4080	3.5409	2.5078	2.5078	2.1853		1.7838	1.7838	1.1005
H11	5.5239	4.3583	2.4487	2.9768	3.9117	2.8900	3.1084	2.5490	2.2012	1.7838		1.7877	1.1004
H12	5.5239	4.3583	2.4487	2.9768	3.9117	2.8900	2.5490	3.1084	2.2012	1.7838	1.7877		1.1004
C13	5.6626	4.4633	2.6616	3.0056	3.5907	2.6101	2.1899	2.1899	1.5535	1.1005	1.1004	1.1004

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	179.737	C2	C4	H3	115.860
C2	C4	C6	122.573	H3	C4	C6	121.566
C4	C6	H5	119.026	C4	C6	C9	125.782
H5	C6	C9	115.192	C6	C9	H7	107.878
C6	C9	H8	107.878	C6	C9	C13	115.325
H7	C9	H8	106.099	H7	C9	C13	109.623
H8	C9	C13	109.623	C9	C13	H10	109.674
C9	C13	H11	110.924	C9	C13	H12	110.924
H10	C13	H11	108.295	H10	C13	H12	108.295
H11	C13	H12	108.648

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

using model chemistry: B3LYP/STO-3G

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	-0.184
2	C	0.060
3	H	0.103
4	C	-0.090
5	H	0.092
6	C	-0.042
7	H	0.087
8	H	0.087
9	C	-0.133
10	H	0.081
11	H	0.078
12	H	0.078
13	C	-0.218

	x	y	z	Total
	1.655	-3.370	0.000	3.755
CHELPG
AIM
ESP

	x	y	z
x	4.386	-1.228	0.000
y	-1.228	7.919	0.000
z	0.000	0.000	2.337

<r²>	232.183
(<r²>)^1/2	15.238

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

using model chemistry: B3LYP/STO-3G

States and conformations

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