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	hartrees
Energy at 0K	-249.421143
Energy at 298.15K	-249.427955
Nuclear repulsion energy	196.397052

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3210	3086	11.84
2	A	3166	3044	19.12
3	A	3144	3022	41.70
4	A	3137	3015	41.07
5	A	3111	2990	0.76
6	A	3044	2926	32.41
7	A	3036	2919	25.18
8	A	2251	2164	26.59
9	A	1680	1615	17.79
10	A	1528	1469	13.80
11	A	1522	1463	11.22
12	A	1513	1454	9.39
13	A	1441	1385	6.31
14	A	1421	1366	0.61
15	A	1357	1305	0.60
16	A	1299	1249	0.59
17	A	1273	1224	0.70
18	A	1158	1113	2.31
19	A	1104	1062	4.55
20	A	1042	1001	4.71
21	A	1024	984	2.15
22	A	967	930	6.05
23	A	866	832	5.54
24	A	820	789	13.26
25	A	783	753	43.70
26	A	677	651	1.09
27	A	571	549	3.55
28	A	397	381	0.26
29	A	365	351	0.68
30	A	242	232	0.78
31	A	213	205	2.20
32	A	143	137	3.68
33	A	60	58	0.85

Atom	x (Å)	y (Å)	z (Å)
C1	-1.793	-0.103	-0.081
N2	-2.547	-1.016	-0.038
C3	-0.903	1.024	-0.144
H4	-1.359	1.967	-0.436
C5	0.424	0.956	0.137
H6	1.000	1.880	0.052
C7	1.199	-0.271	0.549
H8	0.540	-1.146	0.583
H9	1.582	-0.116	1.570
C10	2.399	-0.543	-0.395
H11	2.057	-0.743	-1.418
H12	3.084	0.315	-0.427
H13	2.967	-1.416	-0.049

	C1	N2	C3	H4	C5	H6	C7	H8	H9	C10	H11	H12	H13
C1		1.1847	1.4376	2.1452	2.4673	3.4287	3.0625	2.6405	3.7574	4.2271	4.1252	4.9070	4.9375
N2	1.1847		2.6221	3.2360	3.5707	4.5805	3.8644	3.1515	4.5214	4.9815	4.8138	5.7989	5.5279
C3	1.4376	2.6221		1.0880	1.3581	2.0962	2.5638	2.7049	3.2264	3.6637	3.6747	4.0591	4.5752
H4	2.1452	3.2360	1.0880		2.1282	2.4106	3.5385	3.7862	4.1246	4.5196	4.4691	4.7399	5.5048
C5	2.4673	3.5707	1.3581	2.1282		1.0921	1.5085	2.1521	2.1316	2.5365	2.8232	2.7934	3.4822
H6	3.4287	4.5805	2.0962	2.4106	1.0921		2.2164	3.1066	2.5744	2.8340	3.1871	2.6497	3.8394
C7	3.0625	3.8644	2.5638	3.5385	1.5085	2.2164		1.0961	1.1014	1.5510	2.1967	2.2011	2.1890
H8	2.6405	3.1515	2.7049	3.7862	2.1521	3.1066	1.0961		1.7663	2.1853	2.5426	3.1019	2.5217
H9	3.7574	4.5214	3.2264	4.1246	2.1316	2.5744	1.1014	1.7663		2.1707	3.0893	2.5349	2.4951
C10	4.2271	4.9815	3.6637	4.5196	2.5365	2.8340	1.5510	2.1853	2.1707		1.0966	1.0982	1.0968
H11	4.1252	4.8138	3.6747	4.4691	2.8232	3.1871	2.1967	2.5426	3.0893	1.0966		1.7765	1.7761
H12	4.9070	5.7989	4.0591	4.7399	2.7934	2.6497	2.2011	3.1019	2.5349	1.0982	1.7765		1.7751
H13	4.9375	5.5279	4.5752	5.5048	3.4822	3.8394	2.1890	2.5217	2.4951	1.0968	1.7761	1.7751

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H4	115.596	C1	C3	C5	123.877
N2	C1	C3	178.708	C3	C5	H6	117.227
C3	C5	C7	126.775	H4	C3	C5	120.527
C5	C7	H8	110.430	C5	C7	H9	108.511
C5	C7	C10	111.995	H6	C5	C7	115.997
C7	C10	H11	110.971	C7	C10	H12	111.229
C7	C10	H13	110.358	H8	C7	H9	106.981
H8	C7	C10	110.101	H9	C7	C10	108.663
H11	C10	H12	108.082	H11	C10	H13	108.146
H12	C10	H13	107.937

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

using model chemistry: B3LYP/SDD

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	-0.184
2	N	-0.023
3	C	-0.220
4	H	0.241
5	C	-0.055
6	H	0.213
7	C	-0.397
8	H	0.224
9	H	0.198
10	C	-0.618
11	H	0.213
12	H	0.195
13	H	0.212

	x	y	z	Total
	3.659	2.561	0.087	4.467
CHELPG
AIM
ESP

	x	y	z
x	11.810	1.256	0.565
y	1.256	7.933	-0.241
z	0.565	-0.241	5.400

<r²>	207.077
(<r²>)^1/2	14.390

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

using model chemistry: B3LYP/SDD

States and conformations

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