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	hartrees
Energy at 0K	-249.440754
Energy at 298.15K	-249.447584
HF Energy	-249.440754
Nuclear repulsion energy	199.627525

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3216	3076	2.78
2	A	3174	3036	9.96
3	A	3142	3005	25.12
4	A	3134	2998	27.68
5	A	3110	2975	0.31
6	A	3055	2922	31.63
7	A	3053	2920	12.48
8	A	2379	2276	19.15
9	A	1722	1647	18.35
10	A	1508	1443	9.17
11	A	1503	1438	8.53
12	A	1490	1425	5.37
13	A	1431	1369	1.14
14	A	1415	1353	2.15
15	A	1344	1285	1.04
16	A	1302	1245	0.19
17	A	1262	1207	0.67
18	A	1150	1100	0.66
19	A	1100	1052	3.78
20	A	1041	995	3.77
21	A	1017	973	0.80
22	A	970	927	5.03
23	A	873	835	3.75
24	A	818	782	6.64
25	A	772	738	41.80
26	A	678	649	1.45
27	A	585	559	1.14
28	A	405	387	0.29
29	A	373	357	0.09
30	A	237	227	0.85
31	A	210	201	2.84
32	A	148	142	4.55
33	A	40	38	1.06

Atom	x (Å)	y (Å)	z (Å)
C1	-1.743	-0.118	-0.083
N2	-2.443	-1.031	-0.024
C3	-0.891	1.025	-0.159
H4	-1.359	1.949	-0.476
C5	0.410	0.974	0.135
H6	0.977	1.897	0.036
C7	1.172	-0.238	0.565
H8	0.497	-1.092	0.657
H9	1.587	-0.048	1.562
C10	2.315	-0.566	-0.403
H11	1.926	-0.793	-1.398
H12	3.012	0.272	-0.494
H13	2.877	-1.433	-0.051

	C1	N2	C3	H4	C5	H6	C7	H8	H9	C10	H11	H12	H13
C1		1.1520	1.4279	2.1391	2.4240	3.3868	2.9882	2.5519	3.7143	4.0950	3.9554	4.7885	4.8033
N2	1.1520		2.5798	3.2033	3.4908	4.5023	3.7474	3.0181	4.4408	4.7956	4.5861	5.6281	5.3350
C3	1.4279	2.5798		1.0834	1.3349	2.0701	2.5246	2.6598	3.2016	3.5870	3.5740	3.9888	4.5000
H4	2.1391	3.2033	1.0834		2.1108	2.3918	3.5032	3.7388	4.1010	4.4529	4.3770	4.6817	5.4372
C5	2.4240	3.4908	1.3349	2.1108		1.0876	1.4942	2.1327	2.1123	2.5075	2.7873	2.7672	3.4514
H6	3.3868	4.5023	2.0701	2.3918	1.0876		2.2079	3.0905	2.5457	2.8369	3.1924	2.6576	3.8350
C7	2.9882	3.7474	2.5246	3.5032	1.4942	2.2079		1.0929	1.0961	1.5333	2.1749	2.1834	2.1715
H8	2.5519	3.0181	2.6598	3.7388	2.1327	3.0905	1.0929		1.7601	2.1696	2.5211	3.0843	2.5066
H9	3.7143	4.4408	3.2016	4.1010	2.1123	2.5457	1.0961	1.7601		2.1581	3.0706	2.5214	2.4869
C10	4.0950	4.7956	3.5870	4.4529	2.5075	2.8369	1.5333	2.1696	2.1581		1.0923	1.0937	1.0917
H11	3.9554	4.5861	3.5740	4.3770	2.7873	3.1924	2.1749	2.5211	3.0706	1.0923		1.7695	1.7687
H12	4.7885	5.6281	3.9888	4.6817	2.7672	2.6576	2.1834	3.0843	2.5214	1.0937	1.7695		1.7670
H13	4.8033	5.3350	4.5000	5.4372	3.4514	3.8350	2.1715	2.5066	2.4869	1.0917	1.7687	1.7670

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H4	116.144	C1	C3	C5	122.615
N2	C1	C3	179.205	C3	C5	H6	117.054
C3	C5	C7	126.258	H4	C3	C5	121.240
C5	C7	H8	110.077	C5	C7	H9	108.287
C5	C7	C10	111.831	H6	C5	C7	116.678
C7	C10	H11	110.732	C7	C10	H12	111.334
C7	C10	H13	110.502	H8	C7	H9	107.035
H8	C7	C10	110.277	H9	C7	C10	109.189
H11	C10	H12	108.087	H11	C10	H13	108.157
H12	C10	H13	107.912

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

using model chemistry: wB97X-D/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	0.045
2	N	-0.247
3	C	-0.086
4	H	0.157
5	C	-0.093
6	H	0.134
7	C	-0.257
8	H	0.150
9	H	0.143
10	C	-0.326
11	H	0.132
12	H	0.118
13	H	0.131

	x	y	z	Total
	3.353	2.559	0.009	4.218
CHELPG
AIM
ESP

	x	y	z
x	11.760	1.001	0.516
y	1.001	8.456	-0.288
z	0.516	-0.288	6.036

<r²>	197.577
(<r²>)^1/2	14.056

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

using model chemistry: wB97X-D/6-311G**

States and conformations

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