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	hartrees
Energy at 0K	-249.360763
Energy at 298.15K	-249.367442
Nuclear repulsion energy	196.256402

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3093	3098	6.10
2	A	3062	3067	11.33
3	A	3033	3037	25.01
4	A	3025	3030	28.10
5	A	2998	3003	1.14
6	A	2955	2960	30.79
7	A	2927	2931	16.88
8	A	2224	2228	9.77
9	A	1620	1622	12.91
10	A	1440	1442	4.62
11	A	1430	1432	4.98
12	A	1413	1415	3.56
13	A	1372	1374	0.24
14	A	1352	1354	0.79
15	A	1290	1292	5.12
16	A	1245	1247	0.01
17	A	1212	1214	0.55
18	A	1101	1103	0.49
19	A	1049	1050	2.44
20	A	994	996	5.11
21	A	955	956	0.70
22	A	937	938	3.81
23	A	840	842	3.43
24	A	785	786	6.22
25	A	736	737	25.01
26	A	652	653	1.01
27	A	552	553	0.91
28	A	383	383	0.04
29	A	352	353	0.07
30	A	241	242	0.40
31	A	210	211	2.34
32	A	140	140	3.80
33	A	60	60	0.85

Atom	x (Å)	y (Å)	z (Å)
C1	-1.790	-0.110	-0.082
N2	-2.532	-1.024	-0.032
C3	-0.907	1.021	-0.150
H4	-1.372	1.972	-0.451
C5	0.420	0.965	0.134
H6	0.991	1.905	0.041
C7	1.201	-0.254	0.553
H8	0.530	-1.134	0.620
H9	1.602	-0.075	1.577
C10	2.390	-0.555	-0.397
H11	2.035	-0.781	-1.423
H12	3.086	0.308	-0.460
H13	2.966	-1.428	-0.032

	C1	N2	C3	H4	C5	H6	C7	H8	H9	C10	H11	H12	H13
C1		1.1783	1.4360	2.1557	2.4670	3.4361	3.0609	2.6306	3.7754	4.2149	4.1084	4.9081	4.9358
N2	1.1783		2.6142	3.2402	3.5633	4.5817	3.8561	3.1320	4.5358	4.9572	4.7801	5.7891	5.5129
C3	1.4360	2.6142		1.1008	1.3588	2.1026	2.5622	2.7017	3.2370	3.6623	3.6771	4.0681	4.5844
H4	2.1557	3.2402	1.1008		2.1376	2.4144	3.5475	3.7959	4.1408	4.5319	4.4866	4.7584	5.5280
C5	2.4670	3.5633	1.3588	2.1376		1.1036	1.5069	2.1566	2.1350	2.5434	2.8421	2.8089	3.4981
H6	3.4361	4.5817	2.1026	2.4144	1.1036		2.2287	3.1272	2.5792	2.8630	3.2316	2.6814	3.8751
C7	3.0609	3.8561	2.5622	3.5475	1.5069	2.2287		1.1085	1.1142	1.5503	2.2076	2.2119	2.1991
H8	2.6306	3.1320	2.7017	3.7959	2.1566	3.1272	1.1085		1.7844	2.1974	2.5620	3.1269	2.5397
H9	3.7754	4.5358	3.2370	4.1408	2.1350	2.5792	1.1142	1.7844		2.1783	3.1115	2.5490	2.5064
C10	4.2149	4.9572	3.6623	4.5319	2.5434	2.8630	1.5503	2.1974	2.1783		1.1088	1.1101	1.1083
H11	4.1084	4.7801	3.6771	4.4866	2.8421	3.2316	2.2076	2.5620	3.1115	1.1088		1.7930	1.7943
H12	4.9081	5.7891	4.0681	4.7584	2.8089	2.6814	2.2119	3.1269	2.5490	1.1101	1.7930		1.7918
H13	4.9358	5.5129	4.5844	5.5280	3.4981	3.8751	2.1991	2.5397	2.5064	1.1083	1.7943	1.7918

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H4	115.740	C1	C3	C5	123.916
N2	C1	C3	178.864	C3	C5	H6	116.896
C3	C5	C7	126.712	H4	C3	C5	120.343
C5	C7	H8	110.160	C5	C7	H9	108.152
C5	C7	C10	112.591	H6	C5	C7	116.389
C7	C10	H11	111.149	C7	C10	H12	111.412
C7	C10	H13	110.513	H8	C7	H9	106.799
H8	C7	C10	110.366	H9	C7	C10	108.565
H11	C10	H12	107.820	H11	C10	H13	108.057
H12	C10	H13	107.746

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

using model chemistry: BLYP/cc-pVDZ

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	-0.096
2	N	-0.086
3	C	0.043
4	H	0.009
5	C	0.016
6	H	-0.020
7	C	0.042
8	H	0.017
9	H	0.022
10	C	0.004
11	H	0.023
12	H	0.011
13	H	0.012

	x	y	z	Total
	3.194	2.236	0.080	3.900
CHELPG
AIM
ESP

	x	y	z
x	12.558	0.996	0.572
y	0.996	8.744	-0.338
z	0.572	-0.338	5.911

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: BLYP/cc-pVDZ

States and conformations

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