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	hartrees
Energy at 0K	-247.988152
Energy at 298.15K	-247.994987
Nuclear repulsion energy	197.054381

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3102	3084	10.17
2	A	3079	3062	7.25
3	A	3054	3037	24.06
4	A	3043	3026	24.09
5	A	3020	3003	0.78
6	A	2979	2963	25.64
7	A	2961	2945	13.72
8	A	2219	2207	5.89
9	A	1610	1601	11.40
10	A	1535	1526	6.43
11	A	1529	1521	7.18
12	A	1505	1497	6.78
13	A	1426	1418	1.47
14	A	1408	1400	0.44
15	A	1335	1328	0.68
16	A	1294	1287	0.09
17	A	1261	1255	0.59
18	A	1138	1132	1.20
19	A	1083	1077	4.06
20	A	976	971	2.43
21	A	968	962	6.73
22	A	937	932	0.99
23	A	842	837	3.97
24	A	805	801	10.39
25	A	773	768	31.78
26	A	683	679	1.01
27	A	604	601	5.63
28	A	410	408	0.05
29	A	390	388	0.57
30	A	238	237	0.48
31	A	213	212	2.36
32	A	151	150	3.20
33	A	50	49	0.72

Atom	x (Å)	y (Å)	z (Å)
C1	-1.757	-0.110	-0.086
N2	-2.470	-1.047	-0.009
C3	-0.896	1.025	-0.178
H4	-1.363	1.951	-0.523
C5	0.422	1.001	0.134
H6	0.995	1.929	0.024
C7	1.198	-0.214	0.600
H8	0.512	-1.064	0.745
H9	1.672	0.012	1.574
C10	2.317	-0.602	-0.425
H11	1.869	-0.868	-1.396
H12	3.014	0.239	-0.580
H13	2.889	-1.466	-0.051

	C1	N2	C3	H4	C5	H6	C7	H8	H9	C10	H11	H12	H13
C1		1.1802	1.4275	2.1443	2.4559	3.4261	3.0344	2.5968	3.8106	4.1168	3.9283	4.8088	4.8396
N2	1.1802		2.6077	3.2377	3.5474	4.5675	3.8104	3.0758	4.5589	4.8257	4.5585	5.6619	5.3761
C3	1.4275	2.6077		1.0937	1.3549	2.1052	2.5538	2.6824	3.2689	3.6091	3.5643	4.0081	4.5326
H4	2.1443	3.2377	1.0937		2.1264	2.4203	3.5364	3.7702	4.1671	4.4795	4.3761	4.7002	5.4753
C5	2.4559	3.5474	1.3549	2.1264		1.0952	1.5148	2.1555	2.1472	2.5440	2.8154	2.7944	3.4938
H6	3.4261	4.5675	2.1052	2.4203	1.0952		2.2277	3.1158	2.5555	2.8900	3.2558	2.7015	3.8880
C7	3.0344	3.8104	2.5538	3.5364	1.5148	2.2277		1.1020	1.1065	1.5665	2.2044	2.2125	2.2028
H8	2.5968	3.0758	2.6824	3.7702	2.1555	3.1158	1.1020		1.7865	2.2004	2.5419	3.1166	2.5394
H9	3.8106	4.5589	3.2689	4.1671	2.1472	2.5555	1.1065	1.7865		2.1885	3.1032	2.5474	2.5114
C10	4.1168	4.8257	3.6091	4.4795	2.5440	2.8900	1.5665	2.2004	2.1885		1.1013	1.1029	1.1020
H11	3.9283	4.5585	3.5643	4.3761	2.8154	3.2558	2.2044	2.5419	3.1032	1.1013		1.7896	1.7907
H12	4.8088	5.6619	4.0081	4.7002	2.7944	2.7015	2.2125	3.1166	2.5474	1.1029	1.7896		1.7888
H13	4.8396	5.3761	4.5326	5.4753	3.4938	3.8880	2.2028	2.5394	2.5114	1.1020	1.7907	1.7888

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H4	115.903	C1	C3	C5	123.914
N2	C1	C3	179.873	C3	C5	H6	118.076
C3	C5	C7	125.637	H4	C3	C5	120.182
C5	C7	H8	109.916	C5	C7	H9	108.999
C5	C7	C10	111.292	H6	C5	C7	116.271
C7	C10	H11	110.226	C7	C10	H12	110.763
C7	C10	H13	110.056	H8	C7	H9	107.983
H8	C7	C10	109.873	H9	C7	C10	108.702
H11	C10	H12	108.568	H11	C10	H13	108.731
H12	C10	H13	108.441

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

using model chemistry: BLYP/3-21G

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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	C	0.281
2	N	-0.474
3	C	-0.161
4	H	0.214
5	C	-0.075
6	H	0.184
7	C	-0.426
8	H	0.210
9	H	0.200
10	C	-0.514
11	H	0.193
12	H	0.179
13	H	0.188

	x	y	z	Total
	3.033	2.256	-0.031	3.781
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	201.876
(<r²>)^1/2	14.208

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

using model chemistry: BLYP/3-21G

States and conformations

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