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	hartrees
Energy at 0K	-249.369473
Energy at 298.15K	-249.376163
HF Energy	-249.369473
Nuclear repulsion energy	198.595279

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3123	3078	7.63
2	A	3092	3048	13.95
3	A	3063	3019	32.26
4	A	3055	3011	33.90
5	A	3029	2985	0.91
6	A	2982	2939	36.83
7	A	2966	2924	19.19
8	A	2249	2217	12.89
9	A	1635	1611	16.26
10	A	1480	1459	6.76
11	A	1473	1452	6.75
12	A	1457	1437	5.50
13	A	1395	1375	0.70
14	A	1376	1356	0.82
15	A	1310	1292	1.81
16	A	1268	1250	0.13
17	A	1230	1212	0.52
18	A	1120	1104	0.51
19	A	1064	1048	3.30
20	A	1000	986	6.14
21	A	966	952	0.49
22	A	947	934	3.72
23	A	850	838	3.76
24	A	796	785	6.50
25	A	744	733	37.20
26	A	660	651	1.21
27	A	565	557	1.06
28	A	391	385	0.12
29	A	363	358	0.17
30	A	234	231	0.41
31	A	208	205	3.07
32	A	146	144	4.36
33	A	33	32	0.94

Atom	x (Å)	y (Å)	z (Å)
C1	-1.742	-0.116	-0.081
N2	-2.448	-1.042	-0.009
C3	-0.892	1.023	-0.177
H4	-1.363	1.943	-0.519
C5	0.421	0.993	0.130
H6	0.985	1.920	0.011
C7	1.192	-0.205	0.589
H8	0.513	-1.050	0.757
H9	1.662	0.031	1.557
C10	2.292	-0.601	-0.417
H11	1.851	-0.878	-1.382
H12	2.992	0.227	-0.589
H13	2.865	-1.457	-0.042

	C1	N2	C3	H4	C5	H6	C7	H8	H9	C10	H11	H12	H13
C1		1.1665	1.4247	2.1386	2.4403	3.4046	3.0114	2.5807	3.7804	4.0776	3.8975	4.7741	4.7986
N2	1.1665		2.5911	3.2165	3.5201	4.5340	3.7825	3.0581	4.5267	4.7779	4.5160	5.6159	5.3288
C3	1.4247	2.5911		1.0888	1.3486	2.0884	2.5372	2.6720	3.2419	3.5822	3.5485	3.9859	4.5033
H4	2.1386	3.2165	1.0888		2.1231	2.4071	3.5173	3.7552	4.1370	4.4546	4.3632	4.6817	5.4463
C5	2.4403	3.5201	1.3486	2.1231		1.0916	1.4969	2.1384	2.1213	2.5181	2.7988	2.7773	3.4646
H6	3.4046	4.5340	2.0884	2.4071	1.0916		2.2124	3.0980	2.5332	2.8724	3.2442	2.6941	3.8658
C7	3.0114	3.7825	2.5372	3.5173	1.4969	2.2124		1.0965	1.1011	1.5428	2.1848	2.1941	2.1825
H8	2.5807	3.0581	2.6720	3.7552	2.1384	3.0980	1.0965		1.7682	2.1787	2.5292	3.0963	2.5172
H9	3.7804	4.5267	3.2419	4.1370	2.1213	2.5332	1.1011	1.7682		2.1666	3.0821	2.5322	2.4935
C10	4.0776	4.7779	3.5822	4.4546	2.5181	2.8724	1.5428	2.1787	2.1666		1.0962	1.0975	1.0962
H11	3.8975	4.5160	3.5485	4.3632	2.7988	3.2442	2.1848	2.5292	3.0821	1.0962		1.7753	1.7769
H12	4.7741	5.6159	3.9859	4.6817	2.7773	2.6941	2.1941	3.0963	2.5322	1.0975	1.7753		1.7750
H13	4.7986	5.3288	4.5033	5.4463	3.4646	3.8658	2.1825	2.5172	2.4935	1.0962	1.7769	1.7750

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H4	115.956	C1	C3	C5	123.040
N2	C1	C3	178.543	C3	C5	H6	117.228
C3	C5	C7	126.280	H4	C3	C5	121.004
C5	C7	H8	109.996	C5	C7	H9	108.353
C5	C7	C10	112.013	H6	C5	C7	116.477
C7	C10	H11	110.727	C7	C10	H12	111.353
C7	C10	H13	110.625	H8	C7	H9	106.928
H8	C7	C10	110.344	H9	C7	C10	109.050
H11	C10	H12	107.972	H11	C10	H13	108.140
H12	C10	H13	107.898

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

using model chemistry: B97D3/6-311G**

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	0.052
2	N	-0.256
3	C	-0.058
4	H	0.136
5	C	-0.082
6	H	0.112
7	C	-0.224
8	H	0.137
9	H	0.131
10	C	-0.304
11	H	0.125
12	H	0.110
13	H	0.119

	x	y	z	Total
	3.298	2.461	-0.000	4.115
CHELPG
AIM
ESP

	x	y	z
x	12.456	1.079	0.510
y	1.079	8.863	-0.319
z	0.510	-0.319	6.199

<r²>	199.315
(<r²>)^1/2	14.118

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

using model chemistry: B97D3/6-311G**

States and conformations

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