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	hartrees
Energy at 0K	-249.525974
Energy at 298.15K	-249.532807
Nuclear repulsion energy	198.590780

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3176	3069	6.46
2	A	3143	3037	14.01
3	A	3108	3003	32.12
4	A	3102	2997	34.59
5	A	3078	2974	1.33
6	A	3036	2933	33.24
7	A	3016	2914	17.75
8	A	2332	2253	16.63
9	A	1686	1629	17.04
10	A	1523	1472	8.65
11	A	1518	1466	8.31
12	A	1498	1448	6.06
13	A	1436	1388	1.14
14	A	1421	1373	1.13
15	A	1351	1306	2.13
16	A	1305	1261	0.02
17	A	1266	1224	0.61
18	A	1150	1112	0.66
19	A	1096	1059	3.36
20	A	1025	991	5.14
21	A	997	964	0.62
22	A	966	933	4.34
23	A	865	835	3.58
24	A	811	784	7.27
25	A	764	738	39.50
26	A	677	654	1.48
27	A	577	557	1.14
28	A	402	388	0.25
29	A	370	358	0.04
30	A	245	237	0.62
31	A	217	210	2.88
32	A	146	142	4.62
33	A	56	54	1.01

Atom	x (Å)	y (Å)	z (Å)
C1	-1.768	-0.116	-0.081
N2	-2.490	-1.017	-0.029
C3	-0.897	1.012	-0.154
H4	-1.360	1.944	-0.460
C5	0.411	0.962	0.132
H6	0.974	1.889	0.036
C7	1.191	-0.242	0.559
H8	0.531	-1.109	0.648
H9	1.598	-0.053	1.560
C10	2.353	-0.556	-0.399
H11	1.986	-0.790	-1.401
H12	3.042	0.289	-0.483
H13	2.924	-1.415	-0.041

	C1	N2	C3	H4	C5	H6	C7	H8	H9	C10	H11	H12	H13
C1		1.1560	1.4265	2.1339	2.4408	3.3988	3.0299	2.6090	3.7453	4.1567	4.0360	4.8444	4.8693
N2	1.1560		2.5824	3.1986	3.5160	4.5221	3.8072	3.0979	4.4907	4.8792	4.6872	5.7030	5.4293
C3	1.4265	2.5824		1.0855	1.3403	2.0752	2.5376	2.6801	3.2088	3.6165	3.6208	4.0187	4.5283
H4	2.1339	3.1986	1.0855		2.1107	2.3870	3.5112	3.7593	4.1015	4.4768	4.4221	4.7036	5.4608
C5	2.4408	3.5160	1.3403	2.1107		1.0886	1.4968	2.1383	2.1160	2.5209	2.8101	2.7845	3.4636
H6	3.3988	4.5221	2.0752	2.3870	1.0886		2.2055	3.0924	2.5463	2.8407	3.2041	2.6663	3.8381
C7	3.0299	3.8072	2.5376	3.5112	1.4968	2.2055		1.0930	1.0978	1.5380	2.1843	2.1902	2.1772
H8	2.6090	3.0979	2.6801	3.7593	2.1383	3.0924	1.0930		1.7568	2.1728	2.5331	3.0891	2.5090
H9	3.7453	4.4907	3.2088	4.1015	2.1160	2.5463	1.0978	1.7568		2.1592	3.0762	2.5260	2.4862
C10	4.1567	4.8792	3.6165	4.4768	2.5209	2.8407	1.5380	2.1728	2.1592		1.0926	1.0939	1.0925
H11	4.0360	4.6872	3.6208	4.4221	2.8101	3.2041	2.1843	2.5331	3.0762	1.0926		1.7671	1.7669
H12	4.8444	5.7030	4.0187	4.7036	2.7845	2.6663	2.1902	3.0891	2.5260	1.0939	1.7671		1.7650
H13	4.8693	5.4293	4.5283	5.4608	3.4636	3.8381	2.1772	2.5090	2.4862	1.0925	1.7669	1.7650

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H4	115.644	C1	C3	C5	123.783
N2	C1	C3	178.934	C3	C5	H6	117.002
C3	C5	C7	126.789	H4	C3	C5	120.573
C5	C7	H8	110.339	C5	C7	H9	108.302
C5	C7	C10	112.326	H6	C5	C7	116.205
C7	C10	H11	111.140	C7	C10	H12	111.534
C7	C10	H13	110.581	H8	C7	H9	106.621
H8	C7	C10	110.203	H9	C7	C10	108.854
H11	C10	H12	107.842	H11	C10	H13	107.923
H12	C10	H13	107.665

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

using model chemistry: B3LYP/6-311G*

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	ESP
1	C	0.061	0.489
2	N	-0.235	-0.482
3	C	-0.195	-0.432
4	H	0.237	0.219
5	C	-0.120	-0.098
6	H	0.209	0.140
7	C	-0.453	0.186
8	H	0.238	0.024
9	H	0.226	0.003
10	C	-0.617	-0.261
11	H	0.222	0.083
12	H	0.207	0.062
13	H	0.219	0.067

	x	y	z	Total
	3.362	2.497	0.061	4.189
CHELPG
AIM
ESP	3.352	2.515	0.058	4.191

	x	y	z
x	12.076	1.044	0.517
y	1.044	8.458	-0.274
z	0.517	-0.274	5.960

<r²>	202.329
(<r²>)^1/2	14.224

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

using model chemistry: B3LYP/6-311G*

States and conformations

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