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	hartrees
Energy at 0K	-41.048826
Energy at 298.15K	-41.055958
Nuclear repulsion energy	104.449882

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3418	3081	17.90
2	A	3360	3029	27.22
3	A	3311	2984	64.04
4	A	3298	2973	78.93
5	A	3282	2958	28.17
6	A	3229	2910	35.49
7	A	3208	2891	67.37
8	A	2491	2245	56.50
9	A	1834	1653	17.73
10	A	1644	1482	12.07
11	A	1635	1474	7.22
12	A	1631	1470	6.12
13	A	1562	1408	2.37
14	A	1544	1392	1.19
15	A	1478	1333	3.05
16	A	1409	1270	0.32
17	A	1368	1233	1.22
18	A	1252	1129	2.33
19	A	1208	1089	5.72
20	A	1128	1017	3.63
21	A	1105	996	2.67
22	A	1032	931	7.23
23	A	920	829	7.80
24	A	886	799	31.90
25	A	854	770	30.34
26	A	719	648	0.51
27	A	614	554	1.39
28	A	429	386	0.12
29	A	401	362	0.22
30	A	255	230	0.95
31	A	229	206	2.31
32	A	162	146	4.61
33	A	51	46	1.11

Atom	x (Å)	y (Å)	z (Å)
C1	-1.854	-0.147	-0.086
N2	-2.560	-1.072	-0.041
C3	-0.990	1.027	-0.152
H4	-1.469	1.940	-0.458
C5	0.331	0.987	0.148
H6	0.879	1.915	0.061
C7	1.131	-0.228	0.580
H8	0.486	-1.096	0.676
H9	1.552	-0.026	1.566
C10	2.287	-0.528	-0.409
H11	1.900	-0.773	-1.398
H12	2.954	0.329	-0.509
H13	2.877	-1.374	-0.056

	C1	N2	C3	H4	C5	H6	C7	H8	H9	C10	H11	H12	H13
C1		1.1637	1.4596	2.1551	2.4732	3.4274	3.0598	2.6376	3.7877	4.1715	4.0260	4.8505	4.8872
N2	1.1637		2.6231	3.2303	3.5540	4.5562	3.8369	3.1292	4.5369	4.8914	4.6715	5.7085	5.4449
C3	1.4596	2.6231		1.0757	1.3547	2.0802	2.5706	2.7147	3.2438	3.6364	3.6254	4.0210	4.5518
H4	2.1551	3.2303	1.0757		2.1243	2.4044	3.5406	3.7847	4.1338	4.4948	4.4266	4.7074	5.4794
C5	2.4732	3.5540	1.3547	2.1243		1.0814	1.5178	2.1549	2.1287	2.5367	2.8198	2.7832	3.4780
H6	3.4274	4.5562	2.0802	2.4044	1.0814		2.2195	3.0986	2.5474	2.8595	3.2250	2.6735	3.8500
C7	3.0598	3.8369	2.5706	3.5406	1.5178	2.2195		1.0860	1.0913	1.5506	2.1908	2.1951	2.1825
H8	2.6376	3.1292	2.7147	3.7847	2.1549	3.0986	1.0860		1.7530	2.1781	2.5309	3.0866	2.5155
H9	3.7877	4.5369	3.2438	4.1338	2.1287	2.5474	1.0913	1.7530		2.1666	3.0765	2.5295	2.4902
C10	4.1715	4.8914	3.6364	4.4948	2.5367	2.8595	1.5506	2.1781	2.1666		1.0899	1.0910	1.0892
H11	4.0260	4.6715	3.6254	4.4266	2.8198	3.2250	2.1908	2.5309	3.0765	1.0899		1.7654	1.7649
H12	4.8505	5.7085	4.0210	4.7074	2.7832	2.6735	2.1951	3.0866	2.5295	1.0910	1.7654		1.7638
H13	4.8872	5.4449	4.5518	5.4794	3.4780	3.8500	2.1825	2.5155	2.4902	1.0892	1.7649	1.7638

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H4	115.608	C1	C3	C5	122.952
N2	C1	C3	178.931	C3	C5	H6	116.835
C3	C5	C7	126.894	H4	C3	C5	121.441
C5	C7	H8	110.604	C5	C7	H9	108.236
C5	C7	C10	111.523	H6	C5	C7	116.268
C7	C10	H11	110.934	C7	C10	H12	111.205
C7	C10	H13	110.311	H8	C7	H9	107.246
H8	C7	C10	110.153	H9	C7	C10	108.949
H11	C10	H12	108.098	H11	C10	H13	108.180
H12	C10	H13	108.000

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

using model chemistry: HF/CEP-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	-0.640
2	N	0.345
3	C	-0.167
4	H	0.271
5	C	-0.216
6	H	0.205
7	C	-0.015
8	H	0.142
9	H	0.085
10	C	-0.366
11	H	0.110
12	H	0.106
13	H	0.140

	x	y	z	Total
	3.845	2.892	0.086	4.812
CHELPG
AIM
ESP

	x	y	z
x	11.375	1.195	0.599
y	1.195	7.563	-0.175
z	0.599	-0.175	5.313

<r²>	162.176
(<r²>)^1/2	12.735

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

using model chemistry: HF/CEP-31G

States and conformations

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