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	hartrees
Energy at 0K	-249.393981
Energy at 298.15K	-249.400812
Nuclear repulsion energy	199.561215

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3201	3068	4.96
2	A	3164	3033	13.02
3	A	3138	3008	27.97
4	A	3130	3001	30.57
5	A	3100	2971	1.14
6	A	3056	2929	32.41
7	A	3040	2914	15.33
8	A	2354	2256	16.94
9	A	1708	1637	18.05
10	A	1519	1456	9.21
11	A	1513	1450	8.77
12	A	1492	1430	6.53
13	A	1430	1371	1.25
14	A	1415	1356	1.76
15	A	1344	1289	1.71
16	A	1303	1249	0.02
17	A	1257	1205	0.60
18	A	1148	1101	0.70
19	A	1094	1049	3.63
20	A	1045	1001	4.47
21	A	997	956	0.67
22	A	973	932	4.87
23	A	875	839	4.01
24	A	806	773	7.06
25	A	764	733	40.76
26	A	675	647	1.80
27	A	577	554	1.32
28	A	403	386	0.23
29	A	367	352	0.04
30	A	244	234	0.45
31	A	215	206	2.99
32	A	147	141	4.47
33	A	57	54	0.96

Atom	x (Å)	y (Å)	z (Å)
C1	-1.752	-0.113	-0.081
N2	-2.463	-1.021	-0.028
C3	-0.891	1.017	-0.154
H4	-1.355	1.948	-0.459
C5	0.413	0.963	0.134
H6	0.981	1.886	0.042
C7	1.175	-0.245	0.555
H8	0.505	-1.104	0.634
H9	1.577	-0.066	1.558
C10	2.329	-0.556	-0.396
H11	1.963	-0.776	-1.400
H12	3.024	0.283	-0.471
H13	2.893	-1.422	-0.047

	C1	N2	C3	H4	C5	H6	C7	H8	H9	C10	H11	H12	H13
C1		1.1546	1.4226	2.1323	2.4271	3.3877	2.9976	2.5660	3.7111	4.1170	3.9970	4.8076	4.8258
N2	1.1546		2.5771	3.1977	3.4978	4.5070	3.7650	3.0419	4.4444	4.8289	4.6401	5.6570	5.3712
C3	1.4226	2.5771		1.0839	1.3367	2.0726	2.5224	2.6583	3.1934	3.5922	3.5935	3.9954	4.5034
H4	2.1323	3.1977	1.0839		2.1096	2.3901	3.4983	3.7371	4.0900	4.4555	4.3951	4.6848	5.4384
C5	2.4271	3.4978	1.3367	2.1096		1.0874	1.4886	2.1280	2.1079	2.5019	2.7890	2.7643	3.4453
H6	3.3877	4.5070	2.0726	2.3901	1.0874		2.2004	3.0845	2.5431	2.8239	3.1829	2.6467	3.8221
C7	2.9976	3.7650	2.5224	3.4983	1.4886	2.2004		1.0918	1.0960	1.5278	2.1734	2.1793	2.1681
H8	2.5660	3.0419	2.6583	3.7371	2.1280	3.0845	1.0918		1.7552	2.1656	2.5237	3.0804	2.5040
H9	3.7111	4.4444	3.1934	4.0900	2.1079	2.5431	1.0960	1.7552		2.1509	3.0666	2.5163	2.4795
C10	4.1170	4.8289	3.5922	4.4555	2.5019	2.8239	1.5278	2.1656	2.1509		1.0908	1.0921	1.0906
H11	3.9970	4.6401	3.5935	4.3951	2.7890	3.1829	2.1734	2.5237	3.0666	1.0908		1.7640	1.7639
H12	4.8076	5.6570	3.9954	4.6848	2.7643	2.6467	2.1793	3.0804	2.5163	1.0921	1.7640		1.7620
H13	4.8258	5.3712	4.5034	5.4384	3.4453	3.8221	2.1681	2.5040	2.4795	1.0906	1.7639	1.7620

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H4	115.920	C1	C3	C5	123.164
N2	C1	C3	179.155	C3	C5	H6	117.148
C3	C5	C7	126.368	H4	C3	C5	120.916
C5	C7	H8	110.162	C5	C7	H9	108.328
C5	C7	C10	112.074	H6	C5	C7	116.479
C7	C10	H11	111.097	C7	C10	H12	111.491
C7	C10	H13	110.684	H8	C7	H9	106.684
H8	C7	C10	110.408	H9	C7	C10	109.007
H11	C10	H12	107.829	H11	C10	H13	107.923
H12	C10	H13	107.661

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

using model chemistry: B1B95/6-311G*

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
1	C	0.081
2	N	-0.260
3	C	-0.197
4	H	0.246
5	C	-0.126
6	H	0.220
7	C	-0.495
8	H	0.253
9	H	0.241
10	C	-0.647
11	H	0.235
12	H	0.219
13	H	0.231

	x	y	z	Total
	3.333	2.487	0.059	4.159
CHELPG
AIM
ESP

	x	y	z
x	11.914	1.019	0.509
y	1.019	8.424	-0.277
z	0.509	-0.277	5.921

<r²>	199.222
(<r²>)^1/2	14.115

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

using model chemistry: B1B95/6-311G*

States and conformations

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