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	hartrees
Energy at 0K	-249.134258
Energy at 298.15K	-249.140929
Nuclear repulsion energy	197.386020

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3125	3080	4.80
2	A	3093	3049	11.65
3	A	3077	3033	20.69
4	A	3067	3023	22.30
5	A	3031	2988	1.61
6	A	2991	2948	27.70
7	A	2963	2921	13.21
8	A	2251	2219	12.54
9	A	1645	1622	16.41
10	A	1488	1466	6.55
11	A	1481	1460	7.20
12	A	1458	1437	5.54
13	A	1395	1375	0.81
14	A	1381	1362	0.57
15	A	1307	1288	2.42
16	A	1264	1246	0.03
17	A	1228	1210	0.47
18	A	1118	1102	0.74
19	A	1062	1047	2.73
20	A	1018	1004	5.45
21	A	954	941	4.36
22	A	953	939	0.77
23	A	856	844	4.58
24	A	790	779	6.96
25	A	741	731	34.02
26	A	656	646	2.02
27	A	558	551	0.85
28	A	387	381	0.09
29	A	356	351	0.06
30	A	241	237	0.41
31	A	208	205	3.11
32	A	140	138	4.39
33	A	59	59	0.90

Atom	x (Å)	y (Å)	z (Å)
C1	-1.770	-0.107	-0.082
N2	-2.503	-1.027	-0.030
C3	-0.901	1.024	-0.153
H4	-1.365	1.968	-0.457
C5	0.422	0.966	0.137
H6	0.996	1.898	0.044
C7	1.188	-0.252	0.554
H8	0.510	-1.121	0.621
H9	1.591	-0.081	1.572
C10	2.361	-0.558	-0.398
H11	1.997	-0.779	-1.415
H12	3.058	0.296	-0.465
H13	2.931	-1.432	-0.040

	C1	N2	C3	H4	C5	H6	C7	H8	H9	C10	H11	H12	H13
C1		1.1777	1.4279	2.1471	2.4503	3.4184	3.0292	2.5929	3.7462	4.1679	4.0523	4.8600	4.8842
N2	1.1777		2.6056	3.2327	3.5433	4.5611	3.8161	3.0838	4.4967	4.9002	4.7145	5.7323	5.4483
C3	1.4279	2.6056		1.0957	1.3550	2.0975	2.5475	2.6813	3.2254	3.6335	3.6388	4.0372	4.5522
H4	2.1471	3.2327	1.0957		2.1332	2.4145	3.5315	3.7714	4.1298	4.5026	4.4466	4.7290	5.4946
C5	2.4503	3.5433	1.3550	2.1332		1.0985	1.4985	2.1445	2.1270	2.5239	2.8169	2.7858	3.4750
H6	3.4184	4.5611	2.0975	2.4145	1.0985		2.2185	3.1121	2.5705	2.8449	3.2092	2.6609	3.8524
C7	3.0292	3.8161	2.5475	3.5315	1.4985	2.2185		1.1040	1.1085	1.5414	2.1928	2.1989	2.1867
H8	2.5929	3.0838	2.6813	3.7714	2.1445	3.1121	1.1040		1.7763	2.1864	2.5439	3.1107	2.5282
H9	3.7462	4.4967	3.2254	4.1298	2.1270	2.5705	1.1085	1.7763		2.1686	3.0945	2.5387	2.4941
C10	4.1679	4.9002	3.6335	4.5026	2.5239	2.8449	1.5414	2.1864	2.1686		1.1026	1.1040	1.1025
H11	4.0523	4.7145	3.6388	4.4466	2.8169	3.2092	2.1928	2.5439	3.0945	1.1026		1.7841	1.7853
H12	4.8600	5.7323	4.0372	4.7290	2.7858	2.6609	2.1989	3.1107	2.5387	1.1040	1.7841		1.7834
H13	4.8842	5.4483	4.5522	5.4946	3.4750	3.8524	2.1867	2.5282	2.4941	1.1025	1.7853	1.7834

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H4	115.974	C1	C3	C5	123.373
N2	C1	C3	179.015	C3	C5	H6	117.110
C3	C5	C7	126.372	H4	C3	C5	120.653
C5	C7	H8	110.055	C5	C7	H9	108.419
C5	C7	C10	112.247	H6	C5	C7	116.511
C7	C10	H11	110.978	C7	C10	H12	111.371
C7	C10	H13	110.497	H8	C7	H9	106.803
H8	C7	C10	110.392	H9	C7	C10	108.746
H11	C10	H12	107.900	H11	C10	H13	108.116
H12	C10	H13	107.847

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

using model chemistry: PBEPBE/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	0.322
2	N	-0.474
3	C	-0.180
4	H	0.190
5	C	-0.054
6	H	0.157
7	C	-0.350
8	H	0.188
9	H	0.178
10	C	-0.489
11	H	0.177
12	H	0.163
13	H	0.173

	x	y	z	Total
	3.322	2.399	0.056	4.098
CHELPG
AIM
ESP

	x	y	z
x	11.999	1.159	0.606
y	1.159	8.356	-0.333
z	0.606	-0.333	5.438

<r²>	203.241
(<r²>)^1/2	14.256

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

using model chemistry: PBEPBE/6-31G*

States and conformations

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