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	hartrees
Energy at 0K	-246.368094
Energy at 298.15K	-246.374527
Nuclear repulsion energy	195.455995

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3487	3112	0.95
2	A	3485	3110	0.87
3	A	3450	3079	1.08
4	A	3441	3071	2.47
5	A	3425	3056	27.75
6	A	3329	2971	0.86
7	A	3315	2958	1.36
8	A	2348	2095	9.66
9	A	1795	1602	11.01
10	A	1689	1507	3.71
11	A	1683	1502	3.94
12	A	1647	1470	3.79
13	A	1570	1401	0.77
14	A	1510	1347	0.33
15	A	1446	1291	7.13
16	A	1387	1238	0.04
17	A	1322	1180	0.01
18	A	1211	1081	1.09
19	A	1177	1050	3.15
20	A	1105	986	0.37
21	A	1048	936	0.70
22	A	1001	893	1.90
23	A	904	807	3.17
24	A	866	773	4.55
25	A	795	710	19.90
26	A	685	611	2.44
27	A	578	515	0.37
28	A	391	349	0.09
29	A	362	323	0.12
30	A	237	211	0.79
31	A	212	189	1.69
32	A	142	127	2.57
33	A	50	44	0.57

Atom	x (Å)	y (Å)	z (Å)
C1	-1.775	-0.110	-0.082
N2	-2.514	-1.053	-0.021
C3	-0.891	1.049	-0.164
H4	-1.366	1.989	-0.483
C5	0.428	1.005	0.130
H6	1.014	1.933	0.036
C7	1.199	-0.241	0.577
H8	0.503	-1.093	0.664
H9	1.630	-0.050	1.579
C10	2.356	-0.595	-0.410
H11	1.956	-0.821	-1.411
H12	3.064	0.243	-0.497
H13	2.902	-1.478	-0.045

	C1	N2	C3	H4	C5	H6	C7	H8	H9	C10	H11	H12	H13
C1		1.2000	1.4595	2.1751	2.4778	3.4593	3.0492	2.5917	3.7890	4.1722	4.0243	4.8694	4.8736
N2	1.2000		2.6594	3.2841	3.5932	4.6226	3.8475	3.0946	4.5537	4.9065	4.6871	5.7460	5.4329
C3	1.4595	2.6594		1.1009	1.3514	2.1098	2.5647	2.6860	3.2550	3.6471	3.6272	4.0493	4.5588
H4	2.1751	3.2841	1.1009		2.1357	2.4369	3.5600	3.7825	4.1691	4.5313	4.4491	4.7612	5.5161
C5	2.4778	3.5932	1.3514	2.1357		1.1019	1.5317	2.1659	2.1581	2.5627	2.8358	2.8142	3.5094
H6	3.4593	4.6226	2.1098	2.4369	1.1019		2.2474	3.1321	2.5866	2.8961	3.2499	2.7086	3.8989
C7	3.0492	3.8475	2.5647	3.5600	1.5317	2.2474		1.1033	1.1068	1.5617	2.2051	2.2057	2.1951
H8	2.5917	3.0946	2.6860	3.7825	2.1659	3.1321	1.1033		1.7866	2.1984	2.5477	3.1126	2.5308
H9	3.7890	4.5537	3.2550	4.1691	2.1581	2.5866	1.1068	1.7866		2.1865	3.1046	2.5398	2.5088
C10	4.1722	4.9065	3.6471	4.5313	2.5627	2.8961	1.5617	2.1984	2.1865		1.1005	1.1008	1.1007
H11	4.0243	4.6871	3.6272	4.4491	2.8358	3.2499	2.2051	2.5477	3.1046	1.1005		1.7871	1.7866
H12	4.8694	5.7460	4.0493	4.7612	2.8142	2.7086	2.2057	3.1126	2.5398	1.1008	1.7871		1.7868
H13	4.8736	5.4329	4.5588	5.5161	3.5094	3.8989	2.1951	2.5308	2.5088	1.1007	1.7866	1.7868

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H4	115.610	C1	C3	C5	123.603
N2	C1	C3	179.270	C3	C5	H6	118.269
C3	C5	C7	125.523	H4	C3	C5	120.787
C5	C7	H8	109.493	C5	C7	H9	108.685
C5	C7	C10	111.873	H6	C5	C7	116.207
C7	C10	H11	110.652	C7	C10	H12	110.687
C7	C10	H13	109.863	H8	C7	H9	107.875
H8	C7	C10	109.971	H9	C7	C10	108.848
H11	C10	H12	108.556	H11	C10	H13	108.510
H12	C10	H13	108.510

All results from a given calculation for C₅H₇N ((Z)-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	C	0.060
2	N	-0.184
3	C	-0.089
4	H	0.103
5	C	-0.041
6	H	0.089
7	C	-0.136
8	H	0.089
9	H	0.086
10	C	-0.215
11	H	0.080
12	H	0.076
13	H	0.081

	x	y	z	Total
	2.651	1.986	0.019	3.313
CHELPG
AIM
ESP

	x	y	z
x	7.135	0.976	0.525
y	0.976	4.747	-0.270
z	0.525	-0.270	2.547

<r²>	204.029
(<r²>)^1/2	14.284

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

using model chemistry: B3LYP/STO-3G

States and conformations

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