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	hartrees
Energy at 0K	-249.414547
Energy at 298.15K	-249.421227
Nuclear repulsion energy	194.699629

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3189	3044	11.42
2	A	3165	3022	24.25
3	A	3148	3005	2.05
4	A	3116	2975	1.66
5	A	3116	2974	12.57
6	A	3057	2919	5.72
7	A	3053	2915	20.61
8	A	2391	2283	11.41
9	A	1770	1690	2.20
10	A	1491	1423	10.41
11	A	1479	1412	6.83
12	A	1454	1388	9.02
13	A	1413	1349	2.33
14	A	1357	1295	1.63
15	A	1336	1275	0.38
16	A	1298	1240	6.49
17	A	1225	1170	0.14
18	A	1140	1088	0.58
19	A	1095	1045	4.82
20	A	1071	1023	0.76
21	A	1016	970	27.29
22	A	957	914	9.81
23	A	950	907	4.50
24	A	908	867	0.67
25	A	776	741	0.72
26	A	574	548	0.32
27	A	455	435	0.67
28	A	394	376	1.03
29	A	296	282	1.43
30	A	264	253	4.66
31	A	211	202	0.99
32	A	136	130	4.02
33	A	72	68	2.17

Atom	x (Å)	y (Å)	z (Å)
H1	3.605	0.271	0.104
H2	3.087	-1.119	-0.835
H3	2.733	-1.050	0.899
C4	2.795	-0.456	-0.014
H5	1.481	0.840	-1.216
C6	1.502	0.225	-0.316
H7	0.393	-0.478	1.319
C8	0.402	0.135	0.421
C9	-0.881	0.851	0.100
N10	-2.892	-0.799	-0.166
C11	-2.008	-0.066	-0.054
H12	-0.777	1.432	-0.821
H13	-1.141	1.561	0.895

	H1	H2	H3	C4	H5	C6	H7	C8	C9	N10	C11	H12	H13
H1		1.7559	1.7722	1.0950	2.5642	2.1444	3.5146	3.2207	4.5232	6.5892	5.6247	4.6265	4.9805
H2	1.7559		1.7717	1.0950	2.5617	2.1421	3.5085	3.2187	4.5283	6.0244	5.2607	4.6307	5.2961
H3	1.7722	1.7717		1.0918	3.1008	2.1496	2.4453	2.6582	4.1617	5.7299	4.9346	4.6311	4.6714
C4	1.0950	1.0950	1.0918		2.2021	1.4921	2.7471	2.5025	3.9033	5.6986	4.8184	4.1203	4.5146
H5	2.5642	2.5617	3.1008	2.2021		1.0893	3.0567	2.0831	2.7037	4.7858	3.7869	2.3676	3.4421
C6	2.1444	2.1421	2.1496	1.4921	1.0893		2.0975	1.3274	2.4993	4.5142	3.5319	2.6283	3.1993
H7	3.5146	3.5085	2.4453	2.7471	3.0567	2.0975		1.0869	2.2083	3.6189	2.7959	3.0981	2.5856
C8	3.2207	3.2187	2.6582	2.5025	2.0831	1.3274	1.0869		1.5047	3.4740	2.4648	2.1490	2.1533
C9	4.5232	4.5283	4.1617	3.9033	2.7037	2.4993	2.2083	1.5047		2.6146	1.4612	1.0938	1.0968
N10	6.5892	6.0244	5.7299	5.6986	4.7858	4.5142	3.6189	3.4740	2.6146		1.1535	3.1430	3.1241
C11	5.6247	5.2607	4.9346	4.8184	3.7869	3.5319	2.7959	2.4648	1.4612	1.1535		2.0855	2.0736
H12	4.6265	4.6307	4.6311	4.1203	2.3676	2.6283	3.0981	2.1490	1.0938	3.1430	2.0855		1.7593
H13	4.9805	5.2961	4.6714	4.5146	3.4421	3.1993	2.5856	2.1533	1.0968	3.1241	2.0736	1.7593

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	106.600	H1	C4	H3	108.268
H1	C4	C6	111.035	H2	C4	H3	108.228
H2	C4	C6	110.858	H3	C4	C6	111.661
C4	C6	H5	116.224	C4	C6	C8	125.038
H5	C6	C8	118.738	C6	C8	H7	120.297
C6	C8	C9	123.761	H7	C8	C9	115.942
C8	C9	C11	112.407	C8	C9	H12	110.587
C8	C9	H13	110.753	C9	C11	N10	179.339
C11	C9	H12	108.564	C11	C9	H13	107.462
H12	C9	H13	106.855

All results from a given calculation for C₅H₇N ((E)-3-Pentenenitrile)

using model chemistry: mPW1PW91/6-31G(2df,p)

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	H	0.158
2	H	0.162
3	H	0.154
4	C	-0.494
5	H	0.123
6	C	-0.068
7	H	0.139
8	C	-0.070
9	C	-0.428
10	N	-0.332
11	C	0.282
12	H	0.184
13	H	0.189

	x	y	z	Total
	3.633	2.218	0.311	4.268
CHELPG
AIM
ESP

	x	y	z
x	11.917	0.385	-0.752
y	0.385	6.933	-0.333
z	-0.752	-0.333	6.687

<r²>	233.534
(<r²>)^1/2	15.282

All results from a given calculation for C5H7N ((E)-3-Pentenenitrile)

using model chemistry: mPW1PW91/6-31G(2df,p)

States and conformations

All results from a given calculation for C₅H₇N ((E)-3-Pentenenitrile)