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	hartrees
Energy at 0K	-249.454571
Energy at 298.15K	-249.461414
Nuclear repulsion energy	199.327516

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3186	3063	2.47
2	A	3150	3029	8.69
3	A	3121	3001	20.26
4	A	3114	2994	22.69
5	A	3086	2967	0.71
6	A	3041	2924	27.11
7	A	3021	2905	10.68
8	A	2336	2246	19.14
9	A	1691	1626	19.21
10	A	1499	1442	7.61
11	A	1493	1435	6.87
12	A	1474	1418	5.59
13	A	1424	1369	0.82
14	A	1403	1349	1.08
15	A	1336	1285	1.83
16	A	1289	1240	0.12
17	A	1252	1204	0.75
18	A	1141	1097	0.52
19	A	1089	1048	3.32
20	A	1036	996	4.82
21	A	1004	965	0.86
22	A	968	931	4.75
23	A	870	837	3.95
24	A	806	775	7.65
25	A	765	735	35.00
26	A	675	649	1.88
27	A	574	552	1.23
28	A	399	383	0.29
29	A	363	349	0.03
30	A	242	233	0.81
31	A	215	206	2.85
32	A	143	137	4.82
33	A	62	60	1.03

Atom	x (Å)	y (Å)	z (Å)
C1	-1.760	-0.113	-0.080
N2	-2.484	-1.011	-0.034
C3	-0.893	1.012	-0.147
H4	-1.357	1.946	-0.442
C5	0.412	0.954	0.132
H6	0.978	1.878	0.044
C7	1.177	-0.255	0.544
H8	0.512	-1.119	0.600
H9	1.562	-0.086	1.557
C10	2.353	-0.545	-0.390
H11	2.006	-0.757	-1.402
H12	3.039	0.303	-0.441
H13	2.916	-1.410	-0.038

	C1	N2	C3	H4	C5	H6	C7	H8	H9	C10	H11	H12	H13
C1		1.1542	1.4222	2.1296	2.4297	3.3877	3.0062	2.5765	3.7038	4.1475	4.0433	4.8310	4.8534
N2	1.1542		2.5763	3.1914	3.5037	4.5094	3.7822	3.0639	4.4444	4.8720	4.7004	5.6915	5.4146
C3	1.4222	2.5763		1.0836	1.3364	2.0706	2.5237	2.6598	3.1841	3.6087	3.6211	4.0068	4.5160
H4	2.1296	3.1914	1.0836		2.1080	2.3858	3.4981	3.7381	4.0799	4.4688	4.4201	4.6930	5.4486
C5	2.4297	3.5037	1.3364	2.1080		1.0868	1.4884	2.1271	2.1054	2.5073	2.7970	2.7665	3.4480
H6	3.3877	4.5094	2.0706	2.3858	1.0868		2.1992	3.0828	2.5468	2.8190	3.1761	2.6385	3.8173
C7	3.0062	3.7822	2.5237	3.4981	1.4884	2.1992		1.0915	1.0962	1.5298	2.1747	2.1793	2.1680
H8	2.5765	3.0639	2.6598	3.7381	2.1271	3.0828	1.0915		1.7560	2.1674	2.5242	3.0805	2.5045
H9	3.7038	4.4444	3.1841	4.0799	2.1054	2.5468	1.0962	1.7560		2.1508	3.0664	2.5145	2.4760
C10	4.1475	4.8720	3.6087	4.4688	2.5073	2.8190	1.5298	2.1674	2.1508		1.0909	1.0920	1.0906
H11	4.0433	4.7004	3.6211	4.4201	2.7970	3.1761	2.1747	2.5242	3.0664	1.0909		1.7651	1.7652
H12	4.8310	5.6915	4.0068	4.6930	2.7665	2.6385	2.1793	3.0805	2.5145	1.0920	1.7651		1.7638
H13	4.8534	5.4146	4.5160	5.4486	3.4480	3.8173	2.1680	2.5045	2.4760	1.0906	1.7652	1.7638

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H4	115.739	C1	C3	C5	123.445
N2	C1	C3	178.712	C3	C5	H6	117.036
C3	C5	C7	126.528	H4	C3	C5	120.816
C5	C7	H8	110.123	C5	C7	H9	108.132
C5	C7	C10	112.336	H6	C5	C7	116.434
C7	C10	H11	111.048	C7	C10	H12	111.353
C7	C10	H13	110.530	H8	C7	H9	106.776
H8	C7	C10	110.432	H9	C7	C10	108.849
H11	C10	H12	107.916	H11	C10	H13	108.029
H12	C10	H13	107.826

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

using model chemistry: B3PW91/cc-pVTZ

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	-0.032
2	N	-0.102
3	C	-0.129
4	H	0.140
5	C	-0.094
6	H	0.125
7	C	-0.135
8	H	0.106
9	H	0.101
10	C	-0.269
11	H	0.102
12	H	0.088
13	H	0.100

	x	y	z	Total
	3.479	2.473	0.084	4.269
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>	200.789
(<r²>)^1/2	14.170

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

using model chemistry: B3PW91/cc-pVTZ

States and conformations

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