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	hartrees
Energy at 0K	-247.974316
Energy at 298.15K	-247.981100
Nuclear repulsion energy	198.893119

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3139	3075	2.48
2	A	3101	3039	8.66
3	A	3095	3032	14.87
4	A	3081	3018	16.79
5	A	3023	2962	1.87
6	A	2991	2930	23.86
7	A	2960	2900	8.99
8	A	2254	2208	18.51
9	A	1680	1646	18.87
10	A	1487	1457	14.11
11	A	1479	1449	13.88
12	A	1460	1430	10.41
13	A	1408	1379	4.68
14	A	1391	1363	4.10
15	A	1323	1296	0.53
16	A	1269	1243	0.31
17	A	1237	1212	0.69
18	A	1139	1116	1.61
19	A	1082	1060	3.84
20	A	1063	1041	4.65
21	A	983	963	2.19
22	A	981	961	6.64
23	A	884	866	6.99
24	A	810	793	10.56
25	A	767	752	42.86
26	A	677	663	2.06
27	A	572	560	2.50
28	A	392	384	0.09
29	A	354	346	0.21
30	A	241	236	0.63
31	A	208	204	2.96
32	A	139	136	4.24
33	A	68	66	0.90

Atom	x (Å)	y (Å)	z (Å)
C1	-1.748	-0.093	-0.084
N2	-2.466	-1.030	-0.037
C3	-0.894	1.029	-0.142
H4	-1.353	1.981	-0.430
C5	0.423	0.959	0.141
H6	1.019	1.880	0.063
C7	1.152	-0.272	0.530
H8	0.458	-1.134	0.532
H9	1.516	-0.160	1.573
C10	2.344	-0.542	-0.382
H11	2.014	-0.712	-1.421
H12	3.046	0.311	-0.388
H13	2.900	-1.435	-0.051

	C1	N2	C3	H4	C5	H6	C7	H8	H9	C10	H11	H12	H13
C1		1.1816	1.4113	2.1401	2.4228	3.4012	2.9694	2.5151	3.6606	4.1266	4.0401	4.8204	4.8379
N2	1.1816		2.5929	3.2348	3.5122	4.5412	3.7398	2.9800	4.3821	4.8465	4.6997	5.6837	5.3815
C3	1.4113	2.5929		1.0960	1.3491	2.1034	2.5160	2.6384	3.1878	3.6067	3.6230	4.0125	4.5250
H4	2.1401	3.2348	1.0960		2.1281	2.4249	3.5039	3.7301	4.1026	4.4765	4.4247	4.7061	5.4689
C5	2.4228	3.5122	1.3491	2.1281		1.0997	1.4823	2.1296	2.1205	2.4928	2.7864	2.7529	3.4499
H6	3.4012	4.5412	2.1034	2.4249	1.0997		2.2061	3.1019	2.5863	2.7967	3.1488	2.6030	3.8134
C7	2.9694	3.7398	2.5160	3.5039	1.4823	2.2061		1.1074	1.1106	1.5245	2.1781	2.1838	2.1785
H8	2.5151	2.9800	2.6384	3.7301	2.1296	3.1019	1.1074		1.7760	2.1778	2.5329	3.1041	2.5293
H9	3.6606	4.3821	3.1878	4.1026	2.1205	2.5863	1.1106	1.7760		2.1574	3.0856	2.5316	2.4860
C10	4.1266	4.8465	3.6067	4.4765	2.4928	2.7967	1.5245	2.1778	2.1574		1.1035	1.1054	1.1028
H11	4.0401	4.6997	3.6230	4.4247	2.7864	3.1488	2.1781	2.5329	3.0856	1.1035		1.7836	1.7849
H12	4.8204	5.6837	4.0125	4.7061	2.7529	2.6030	2.1838	3.1041	2.5316	1.1054	1.7836		1.7839
H13	4.8379	5.3815	4.5250	5.4689	3.4499	3.8134	2.1785	2.5293	2.4860	1.1028	1.7849	1.7839

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H4	116.636	C1	C3	C5	122.720
N2	C1	C3	179.778	C3	C5	H6	118.041
C3	C5	C7	125.336	H4	C3	C5	120.644
C5	C7	H8	109.797	C5	C7	H9	108.888
C5	C7	C10	111.995	H6	C5	C7	116.615
C7	C10	H11	110.934	C7	C10	H12	111.279
C7	C10	H13	111.005	H8	C7	H9	106.404
H8	C7	C10	110.679	H9	C7	C10	108.900
H11	C10	H12	107.698	H11	C10	H13	107.995
H12	C10	H13	107.777

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

using model chemistry: LSDA/6-31G

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	C	0.004
2	N	-0.235
3	C	-0.123
4	H	0.207
5	C	-0.055
6	H	0.165
7	C	-0.381
8	H	0.195
9	H	0.193
10	C	-0.506
11	H	0.185
12	H	0.170
13	H	0.181

	x	y	z	Total
	3.391	2.509	0.079	4.219
CHELPG
AIM
ESP

	x	y	z
x	11.669	1.195	0.659
y	1.195	8.268	-0.340
z	0.659	-0.340	5.238

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/6-31G

States and conformations

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