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	hartrees
Energy at 0K	-249.397599
Energy at 298.15K	-249.404440
Nuclear repulsion energy	198.929578

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3234	3067	3.29
2	A	3197	3031	10.84
3	A	3170	3006	21.67
4	A	3161	2997	23.98
5	A	3131	2969	0.92
6	A	3081	2922	27.34
7	A	3064	2906	13.45
8	A	2374	2251	19.95
9	A	1725	1636	18.29
10	A	1538	1459	7.36
11	A	1532	1453	7.52
12	A	1512	1434	5.71
13	A	1447	1372	1.32
14	A	1437	1363	0.69
15	A	1359	1289	2.11
16	A	1312	1244	0.01
17	A	1271	1206	0.55
18	A	1159	1099	0.85
19	A	1107	1050	3.16
20	A	1054	999	4.47
21	A	1008	956	1.02
22	A	984	933	4.73
23	A	884	838	4.37
24	A	816	774	6.90
25	A	774	734	38.18
26	A	678	643	2.24
27	A	581	551	0.73
28	A	403	382	0.23
29	A	370	351	0.05
30	A	247	234	0.57
31	A	216	205	3.13
32	A	146	139	4.77
33	A	59	56	1.02

Atom	x (Å)	y (Å)	z (Å)
C1	-1.757	-0.111	-0.081
N2	-2.476	-1.022	-0.029
C3	-0.893	1.021	-0.153
H4	-1.357	1.954	-0.457
C5	0.416	0.963	0.135
H6	0.985	1.887	0.043
C7	1.179	-0.249	0.554
H8	0.508	-1.109	0.626
H9	1.581	-0.073	1.561
C10	2.339	-0.556	-0.397
H11	1.972	-0.776	-1.403
H12	3.032	0.288	-0.467
H13	2.903	-1.424	-0.045

	C1	N2	C3	H4	C5	H6	C7	H8	H9	C10	H11	H12	H13
C1		1.1617	1.4264	2.1365	2.4338	3.3952	3.0074	2.5743	3.7203	4.1323	4.0121	4.8214	4.8416
N2	1.1617		2.5879	3.2080	3.5117	4.5218	3.7812	3.0559	4.4594	4.8512	4.6618	5.6786	5.3937
C3	1.4264	2.5879		1.0854	1.3409	2.0769	2.5306	2.6658	3.2018	3.6042	3.6053	4.0049	4.5161
H4	2.1365	3.2080	1.0854		2.1153	2.3959	3.5078	3.7461	4.1001	4.4682	4.4078	4.6947	5.4522
C5	2.4338	3.5117	1.3409	2.1153		1.0886	1.4924	2.1322	2.1132	2.5081	2.7950	2.7683	3.4521
H6	3.3952	4.5218	2.0769	2.3959	1.0886		2.2043	3.0896	2.5495	2.8277	3.1869	2.6472	3.8272
C7	3.0074	3.7812	2.5306	3.5078	1.4924	2.2043		1.0941	1.0983	1.5314	2.1770	2.1830	2.1708
H8	2.5743	3.0559	2.6658	3.7461	2.1322	3.0896	1.0941		1.7607	2.1694	2.5248	3.0856	2.5072
H9	3.7203	4.4594	3.2018	4.1001	2.1132	2.5495	1.0983	1.7607		2.1551	3.0720	2.5205	2.4808
C10	4.1323	4.8512	3.6042	4.4682	2.5081	2.8277	1.5314	2.1694	2.1551		1.0933	1.0946	1.0932
H11	4.0121	4.6618	3.6053	4.4078	2.7950	3.1869	2.1770	2.5248	3.0720	1.0933		1.7695	1.7698
H12	4.8214	5.6786	4.0049	4.6947	2.7683	2.6472	2.1830	3.0856	2.5205	1.0946	1.7695		1.7680
H13	4.8416	5.3937	4.5161	5.4522	3.4521	3.8272	2.1708	2.5072	2.4808	1.0932	1.7698	1.7680

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H4	115.891	C1	C3	C5	123.134
N2	C1	C3	179.058	C3	C5	H6	117.106
C3	C5	C7	126.456	H4	C3	C5	120.975
C5	C7	H8	110.098	C5	C7	H9	108.350
C5	C7	C10	112.074	H6	C5	C7	116.433
C7	C10	H11	110.978	C7	C10	H12	111.378
C7	C10	H13	110.491	H8	C7	H9	106.861
H8	C7	C10	110.331	H9	C7	C10	108.961
H11	C10	H12	107.950	H11	C10	H13	108.079
H12	C10	H13	107.832

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

using model chemistry: mPW1PW91/6-31G*

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	0.325
2	N	-0.493
3	C	-0.197
4	H	0.217
5	C	-0.080
6	H	0.185
7	C	-0.385
8	H	0.207
9	H	0.194
10	C	-0.524
11	H	0.190
12	H	0.175
13	H	0.187

	x	y	z	Total
	3.390	2.516	0.050	4.222
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>	200.256
(<r²>)^1/2	14.151

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

using model chemistry: mPW1PW91/6-31G*

States and conformations

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