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	hartrees
Energy at 0K	-41.062093
Energy at 298.15K	-41.069096
Nuclear repulsion energy	102.545441

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3306	3017	25.73
2	A	3280	2993	40.29
3	A	3251	2967	2.21
4	A	3244	2960	22.81
5	A	3219	2937	42.60
6	A	3188	2909	17.44
7	A	3145	2869	49.44
8	A	2476	2259	18.61
9	A	1854	1692	1.73
10	A	1633	1490	12.56
11	A	1623	1481	10.09
12	A	1616	1475	14.01
13	A	1564	1427	4.03
14	A	1492	1362	3.82
15	A	1447	1320	0.27
16	A	1434	1309	4.00
17	A	1341	1224	0.52
18	A	1241	1132	1.04
19	A	1194	1089	2.28
20	A	1152	1051	1.07
21	A	1100	1003	65.63
22	A	1060	968	6.75
23	A	1007	919	5.37
24	A	967	883	12.20
25	A	854	780	2.22
26	A	616	562	1.82
27	A	479	437	0.77
28	A	413	377	0.31
29	A	319	291	1.73
30	A	285	260	6.06
31	A	207	189	0.84
32	A	145	132	4.14
33	A	77	71	2.31

Atom	x (Å)	y (Å)	z (Å)
H1	3.556	0.292	0.153
H2	3.067	-1.024	-0.895
H3	2.698	-1.090	0.825
C4	2.765	-0.431	-0.035
H5	1.433	0.940	-1.147
C6	1.449	0.267	-0.301
H7	0.331	-0.570	1.265
C8	0.337	0.103	0.423
C9	-0.968	0.834	0.146
N10	-2.982	-0.834	-0.224
C11	-2.101	-0.103	-0.064
H12	-0.876	1.461	-0.733
H13	-1.229	1.480	0.980

	H1	H2	H3	C4	H5	C6	H7	C8	C9	N10	C11	H12	H13
H1		1.7520	1.7604	1.0876	2.5724	2.1552	3.5181	3.2353	4.5562	6.6441	5.6745	4.6682	4.9980
H2	1.7520		1.7600	1.0873	2.5675	2.1531	3.5148	3.2339	4.5625	6.0882	5.3142	4.6636	5.3131
H3	1.7604	1.7600		1.0851	3.1006	2.1613	2.4627	2.6757	4.1959	5.7813	4.9794	4.6597	4.6953
C4	1.0876	1.0873	1.0851		2.2126	1.5140	2.7629	2.5282	3.9465	5.7642	4.8775	4.1631	4.5421
H5	2.5724	2.5675	3.1006	2.2126		1.0811	3.0522	2.0897	2.7292	4.8460	3.8403	2.4030	3.4491
C6	2.1552	2.1531	2.1613	1.5140	1.0811		2.0989	1.3372	2.5229	4.5659	3.5770	2.6493	3.2062
H7	3.5181	3.5148	2.4627	2.7629	3.0522	2.0989		1.0785	2.2169	3.6421	2.8112	3.0951	2.5918
C8	3.2353	3.2339	2.6757	2.5282	2.0897	1.3372	1.0785		1.5215	3.5087	2.4949	2.1571	2.1575
C9	4.5562	4.5625	4.1959	3.9465	2.7292	2.5229	2.2169	1.5215		2.6402	1.4851	1.0838	1.0860
N10	6.6441	6.0882	5.7813	5.7642	4.8460	4.5659	3.6421	3.5087	2.6402		1.1551	3.1555	3.1422
C11	5.6745	5.3142	4.9794	4.8775	3.8403	3.5770	2.8112	2.4949	1.4851	1.1551		2.0964	2.0873
H12	4.6682	4.6636	4.6597	4.1631	2.4030	2.6493	3.0951	2.1571	1.0838	3.1555	2.0964		1.7486
H13	4.9980	5.3131	4.6953	4.5421	3.4491	3.2062	2.5918	2.1575	1.0860	3.1422	2.0873	1.7486

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	107.324	H1	C4	H3	108.236
H1	C4	C6	110.807	H2	C4	H3	108.217
H2	C4	C6	110.659	H3	C4	C6	111.453
C4	C6	H5	115.993	C4	C6	C8	124.816
H5	C6	C8	119.190	C6	C8	H7	120.274
C6	C8	C9	123.768	H7	C8	C9	115.956
C8	C9	C11	112.152	C8	C9	H12	110.660
C8	C9	H13	110.557	C9	C11	N10	179.807
C11	C9	H12	108.373	C11	C9	H13	107.532
H12	C9	H13	107.389

All results from a given calculation for C₅H₇N ((E)-3-Pentenenitrile)

using model chemistry: HF/CEP-121G

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	H	0.157
2	H	0.161
3	H	0.167
4	C	-0.575
5	H	0.163
6	C	-0.023
7	H	0.186
8	C	-0.099
9	C	-0.396
10	N	0.135
11	C	-0.273
12	H	0.201
13	H	0.196

	x	y	z	Total
	3.882	2.519	0.458	4.651
CHELPG
AIM
ESP

	x	y	z
x	11.513	0.868	-1.014
y	0.868	6.900	-0.280
z	-1.014	-0.280	6.670

<r²>	187.105
(<r²>)^1/2	13.679

All results from a given calculation for C5H7N ((E)-3-Pentenenitrile)

using model chemistry: HF/CEP-121G

States and conformations

All results from a given calculation for C₅H₇N ((E)-3-Pentenenitrile)