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	hartrees
Energy at 0K	-246.230719
Energy at 298.15K	-246.236957
Nuclear repulsion energy	193.710435

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3381	3128	2.02
2	A	3377	3125	1.82
3	A	3340	3091	1.29
4	A	3330	3081	1.11
5	A	3315	3067	20.65
6	A	3221	2980	2.24
7	A	3213	2973	1.39
8	A	2211	2045	12.34
9	A	1707	1579	10.52
10	A	1645	1522	3.44
11	A	1640	1517	3.61
12	A	1601	1482	3.81
13	A	1522	1408	1.48
14	A	1460	1351	0.11
15	A	1400	1295	7.47
16	A	1345	1245	0.05
17	A	1284	1188	0.01
18	A	1174	1086	1.06
19	A	1136	1051	3.26
20	A	1057	978	0.53
21	A	995	920	0.46
22	A	966	894	1.85
23	A	870	805	2.95
24	A	839	776	4.99
25	A	760	704	19.04
26	A	659	610	2.07
27	A	551	510	0.41
28	A	372	344	0.04
29	A	347	321	0.19
30	A	227	210	0.52
31	A	204	188	1.74
32	A	137	126	2.32
33	A	47	43	0.53

Atom	x (Å)	y (Å)	z (Å)
C1	-1.787	-0.108	-0.082
N2	-2.541	-1.063	-0.017
C3	-0.898	1.054	-0.169
H4	-1.376	2.000	-0.497
C5	0.435	1.016	0.129
H6	1.021	1.953	0.028
C7	1.215	-0.233	0.587
H8	0.514	-1.089	0.695
H9	1.663	-0.028	1.588
C10	2.370	-0.609	-0.417
H11	1.955	-0.852	-1.416
H12	3.084	0.233	-0.525
H13	2.922	-1.493	-0.039

	C1	N2	C3	H4	C5	H6	C7	H8	H9	C10	H11	H12	H13
C1		1.2175	1.4656	2.1878	2.4994	3.4856	3.0785	2.6199	3.8342	4.2008	4.0422	4.9032	4.9090
N2	1.2175		2.6831	3.3115	3.6326	4.6672	3.8934	3.1371	4.6172	4.9481	4.7135	5.7942	5.4800
C3	1.4656	2.6831		1.1094	1.3667	2.1290	2.5873	2.7082	3.2890	3.6754	3.6510	4.0816	4.5933
H4	2.1878	3.3115	1.1094		2.1538	2.4544	3.5881	3.8126	4.2063	4.5656	4.4805	4.7972	5.5572
C5	2.4994	3.6326	1.3667	2.1538		1.1099	1.5423	2.1814	2.1741	2.5851	2.8612	2.8388	3.5368
H6	3.4856	4.6672	2.1290	2.4544	1.1099		2.2647	3.1553	2.6016	2.9290	3.2898	2.7422	3.9358
C7	3.0785	3.8934	2.5873	3.5881	1.5423	2.2647		1.1114	1.1152	1.5762	2.2234	2.2246	2.2124
H8	2.6199	3.1371	2.7082	3.8126	2.1814	3.1553	1.1114		1.8007	2.2164	2.5670	3.1370	2.5497
H9	3.8342	4.6172	3.2890	4.2063	2.1741	2.6016	1.1152	1.8007		2.2036	3.1280	2.5598	2.5256
C10	4.2008	4.9481	3.6754	4.5656	2.5851	2.9290	1.5762	2.2164	2.2036		1.1083	1.1086	1.1086
H11	4.0422	4.7135	3.6510	4.4805	2.8612	3.2898	2.2234	2.5670	3.1280	1.1083		1.8004	1.7998
H12	4.9032	5.7942	4.0816	4.7972	2.8388	2.7422	2.2246	3.1370	2.5598	1.1086	1.8004		1.7999
H13	4.9090	5.4800	4.5933	5.5572	3.5368	3.9358	2.2124	2.5497	2.5256	1.1086	1.7998	1.7999

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H4	115.644	C1	C3	C5	123.840
N2	C1	C3	179.059	C3	C5	H6	118.184
C3	C5	C7	125.488	H4	C3	C5	120.516
C5	C7	H8	109.499	C5	C7	H9	108.719
C5	C7	C10	111.975	H6	C5	C7	116.326
C7	C10	H11	110.622	C7	C10	H12	110.697
C7	C10	H13	109.754	H8	C7	H9	107.937
H8	C7	C10	109.903	H9	C7	C10	108.711
H11	C10	H12	108.607	H11	C10	H13	108.558
H12	C10	H13	108.544

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

using model chemistry: BLYP/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	0.056
2	N	-0.177
3	C	-0.086
4	H	0.101
5	C	-0.042
6	H	0.086
7	C	-0.132
8	H	0.087
9	H	0.084
10	C	-0.209
11	H	0.079
12	H	0.074
13	H	0.079

	x	y	z	Total
	2.619	1.909	0.013	3.241
CHELPG
AIM
ESP

	x	y	z
x	7.507	1.044	0.524
y	1.044	4.944	-0.285
z	0.524	-0.285	2.616

<r²>	207.199
(<r²>)^1/2	14.394

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

using model chemistry: BLYP/STO-3G

States and conformations

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