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	hartrees
Energy at 0K	-248.058798
Energy at 298.15K	-248.065324
Nuclear repulsion energy	194.618240

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3092	3057	8.02
2	A	3075	3040	16.37
3	A	3057	3022	3.04
4	A	3034	2999	4.51
5	A	3015	2980	0.38
6	A	2965	2931	13.62
7	A	2957	2924	2.32
8	A	2308	2282	16.05
9	A	1729	1710	3.09
10	A	1389	1373	16.37
11	A	1371	1355	10.20
12	A	1347	1332	15.32
13	A	1326	1311	10.17
14	A	1282	1268	0.57
15	A	1263	1249	1.04
16	A	1222	1208	1.06
17	A	1159	1145	0.41
18	A	1104	1092	1.26
19	A	1085	1072	8.82
20	A	1004	993	0.47
21	A	954	943	2.29
22	A	940	930	40.88
23	A	903	893	15.16
24	A	869	859	0.11
25	A	741	733	0.74
26	A	549	543	0.53
27	A	448	443	0.44
28	A	365	361	0.34
29	A	285	282	1.23
30	A	259	256	5.63
31	A	214	212	1.55
32	A	134	132	3.94
33	A	71	70	2.54

Atom	x (Å)	y (Å)	z (Å)
H1	3.606	0.267	0.122
H2	3.082	-1.115	-0.859
H3	2.701	-1.077	0.895
C4	2.779	-0.458	-0.018
H5	1.476	0.876	-1.211
C6	1.504	0.232	-0.313
H7	0.387	-0.518	1.318
C8	0.395	0.128	0.423
C9	-0.875	0.849	0.106
N10	-2.886	-0.801	-0.173
C11	-1.995	-0.057	-0.056
H12	-0.755	1.440	-0.825
H13	-1.137	1.569	0.913

	H1	H2	H3	C4	H5	C6	H7	C8	C9	N10	C11	H12	H13
H1		1.7739	1.7956	1.1089	2.5858	2.1475	3.5230	3.2289	4.5190	6.5859	5.6138	4.6144	4.9818
H2	1.7739		1.7951	1.1089	2.5817	2.1449	3.5151	3.2263	4.5212	6.0146	5.2478	4.6093	5.3042
H3	1.7956	1.7951		1.1064	3.1226	2.1458	2.4178	2.6445	4.1371	5.6942	4.8987	4.6081	4.6612
C4	1.1089	1.1089	1.1064		2.2133	1.4791	2.7406	2.4946	3.8823	5.6769	4.7910	4.0912	4.5061
H5	2.5858	2.5817	3.1226	2.2133		1.1059	3.0864	2.0979	2.6954	4.7870	3.7758	2.3333	3.4378
C6	2.1475	2.1449	2.1458	1.4791	1.1059		2.1139	1.3353	2.4930	4.5113	3.5203	2.6121	3.2035
H7	3.5230	3.5151	2.4178	2.7406	3.0864	2.1139		1.1034	2.2196	3.6072	2.7880	3.1190	2.6151
C8	3.2289	3.2263	2.6445	2.4946	2.0979	1.3353	1.1034		1.4937	3.4610	2.4443	2.1448	2.1586
C9	4.5190	4.5212	4.1371	3.8823	2.6954	2.4930	2.2196	1.4937		2.6157	1.4493	1.1099	1.1122
N10	6.5859	6.0146	5.6942	5.6769	4.7870	4.5113	3.6072	3.4610	2.6157		1.1664	3.1603	3.1388
C11	5.6138	5.2478	4.8987	4.7910	3.7758	3.5203	2.7880	2.4443	1.4493	1.1664		2.0907	2.0774
H12	4.6144	4.6093	4.6081	4.0912	2.3333	2.6121	3.1190	2.1448	1.1099	3.1603	2.0907		1.7838
H13	4.9818	5.3042	4.6612	4.5061	3.4378	3.2035	2.6151	2.1586	1.1122	3.1388	2.0774	1.7838

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	106.228	H1	C4	H3	108.292
H1	C4	C6	111.350	H2	C4	H3	108.254
H2	C4	C6	111.139	H3	C4	C6	111.373
C4	C6	H5	117.052	C4	C6	C8	124.762
H5	C6	C8	118.186	C6	C8	H7	119.880
C6	C8	C9	123.478	H7	C8	C9	116.642
C8	C9	C11	112.300	C8	C9	H12	110.059
C8	C9	H13	111.008	C9	C11	N10	178.862
C11	C9	H12	108.838	C11	C9	H13	107.657
H12	C9	H13	106.786

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

using model chemistry: LSDA/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	H	-0.050
2	H	-0.049
3	H	-0.250
4	C	0.217
5	H	-0.712
6	C	0.677
7	H	-0.694
8	C	0.952
9	C	0.516
10	N	-0.149
11	C	-0.176
12	H	-0.217
13	H	-0.066

	x	y	z	Total
	3.842	2.306	0.332	4.494
CHELPG
AIM
ESP

	x	y	z
x	14.245	0.442	-0.601
y	0.442	8.903	-0.201
z	-0.601	-0.201	8.362

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/aug-cc-pVDZ

States and conformations

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