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	hartrees
Energy at 0K	-248.052047
Energy at 298.15K	-248.058765
Nuclear repulsion energy	199.726309

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3130	3071	1.07
2	A	3094	3036	5.97
3	A	3092	3034	10.17
4	A	3078	3021	12.30
5	A	3025	2969	0.99
6	A	2994	2938	19.62
7	A	2963	2908	6.23
8	A	2298	2255	14.61
9	A	1677	1645	19.46
10	A	1451	1424	9.74
11	A	1442	1415	10.02
12	A	1416	1389	6.75
13	A	1376	1351	1.18
14	A	1356	1331	3.27
15	A	1283	1259	0.39
16	A	1242	1219	0.10
17	A	1201	1178	0.57
18	A	1106	1085	1.19
19	A	1064	1044	3.61
20	A	1033	1014	4.19
21	A	971	953	5.35
22	A	952	934	1.40
23	A	875	858	7.41
24	A	782	768	7.78
25	A	741	727	36.84
26	A	663	651	3.20
27	A	567	556	1.35
28	A	393	386	0.09
29	A	354	348	0.05
30	A	243	238	0.56
31	A	206	202	3.22
32	A	139	137	4.81
33	A	69	68	0.94

Atom	x (Å)	y (Å)	z (Å)
C1	-1.736	-0.099	-0.083
N2	-2.440	-1.033	-0.036
C3	-0.893	1.033	-0.143
H4	-1.360	1.981	-0.431
C5	0.420	0.959	0.141
H6	1.013	1.881	0.063
C7	1.142	-0.270	0.528
H8	0.442	-1.126	0.534
H9	1.504	-0.151	1.569
C10	2.328	-0.542	-0.380
H11	2.000	-0.711	-1.419
H12	3.032	0.308	-0.387
H13	2.884	-1.434	-0.051

	C1	N2	C3	H4	C5	H6	C7	H8	H9	C10	H11	H12	H13
C1		1.1711	1.4122	2.1423	2.4114	3.3905	2.9476	2.4862	3.6375	4.0990	4.0147	4.7950	4.8088
N2	1.1711		2.5833	3.2266	3.4898	4.5195	3.7064	2.9401	4.3491	4.8062	4.6620	5.6453	5.3392
C3	1.4122	2.5833		1.0959	1.3449	2.0959	2.5079	2.6268	3.1748	3.5930	3.6104	3.9986	4.5114
H4	2.1423	3.2266	1.0959		2.1304	2.4251	3.4999	3.7193	4.0928	4.4686	4.4171	4.6999	5.4601
C5	2.4114	3.4898	1.3449	2.1304		1.0993	1.4772	2.1214	2.1093	2.4830	2.7778	2.7435	3.4397
H6	3.3905	4.5195	2.0959	2.4251	1.0993		2.2048	3.0966	2.5771	2.7926	3.1446	2.5993	3.8083
C7	2.9476	3.7064	2.5079	3.4999	1.4772	2.2048		1.1056	1.1085	1.5183	2.1724	2.1777	2.1728
H8	2.4862	2.9401	2.6268	3.7193	2.1214	3.0966	1.1056		1.7742	2.1758	2.5325	3.1002	2.5293
H9	3.6375	4.3491	3.1748	4.0928	2.1093	2.5771	1.1085	1.7742		2.1523	3.0799	2.5244	2.4843
C10	4.0990	4.8062	3.5930	4.4686	2.4830	2.7926	1.5183	2.1758	2.1523		1.1018	1.1035	1.1012
H11	4.0147	4.6620	3.6104	4.4171	2.7778	3.1446	2.1724	2.5325	3.0799	1.1018		1.7794	1.7816
H12	4.7950	5.6453	3.9986	4.6999	2.7435	2.5993	2.1777	3.1002	2.5244	1.1035	1.7794		1.7801
H13	4.8088	5.3392	4.5114	5.4601	3.4397	3.8083	2.1728	2.5293	2.4843	1.1012	1.7816	1.7801

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H4	116.768	C1	C3	C5	121.984
N2	C1	C3	179.653	C3	C5	H6	117.728
C3	C5	C7	125.348	H4	C3	C5	121.247
C5	C7	H8	109.597	C5	C7	H9	108.476
C5	C7	C10	111.968	H6	C5	C7	116.915
C7	C10	H11	111.027	C7	C10	H12	111.346
C7	C10	H13	111.092	H8	C7	H9	106.509
H8	C7	C10	111.062	H9	C7	C10	109.043
H11	C10	H12	107.582	H11	C10	H13	107.943
H12	C10	H13	107.685

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

using model chemistry: LSDA/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	0.265
2	N	-0.448
3	C	-0.130
4	H	0.170
5	C	-0.036
6	H	0.135
7	C	-0.308
8	H	0.164
9	H	0.164
10	C	-0.433
11	H	0.161
12	H	0.145
13	H	0.154

	x	y	z	Total
	3.315	2.459	0.078	4.128
CHELPG
AIM
ESP

	x	y	z
x	11.843	1.073	0.616
y	1.073	8.461	-0.327
z	0.616	-0.327	5.491

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/6-31G**

States and conformations

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