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	hartrees
Energy at 0K	-249.461653
Energy at 298.15K	-249.468354
HF Energy	-249.461653
Nuclear repulsion energy	195.066795

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3171	3032	12.43
2	A	3152	3013	25.41
3	A	3135	2997	3.40
4	A	3119	2982	1.32
5	A	3112	2975	13.83
6	A	3068	2933	5.09
7	A	3051	2917	21.93
8	A	2397	2292	12.23
9	A	1773	1695	2.10
10	A	1498	1432	12.22
11	A	1487	1421	7.72
12	A	1469	1405	10.32
13	A	1427	1365	3.58
14	A	1372	1311	1.86
15	A	1349	1290	0.40
16	A	1315	1257	4.65
17	A	1238	1184	0.11
18	A	1145	1094	0.64
19	A	1087	1039	4.47
20	A	1084	1037	0.68
21	A	1004	960	41.85
22	A	963	921	10.40
23	A	949	907	2.30
24	A	910	870	1.50
25	A	780	746	0.65
26	A	579	554	0.56
27	A	460	439	0.55
28	A	382	366	0.70
29	A	296	283	1.52
30	A	271	259	5.21
31	A	209	200	0.72
32	A	137	131	4.25
33	A	66	63	2.33

Atom	x (Å)	y (Å)	z (Å)
H1	3.591	0.267	0.081
H2	3.060	-1.148	-0.811
H3	2.721	-1.024	0.920
C4	2.782	-0.461	-0.010
H5	1.460	0.806	-1.237
C6	1.491	0.220	-0.323
H7	0.405	-0.435	1.337
C8	0.403	0.153	0.426
C9	-0.882	0.862	0.090
N10	-2.866	-0.816	-0.158
C11	-2.002	-0.068	-0.053
H12	-0.782	1.423	-0.839
H13	-1.149	1.576	0.874

	H1	H2	H3	C4	H5	C6	H7	C8	C9	N10	C11	H12	H13
H1		1.7550	1.7686	1.0915	2.5630	2.1388	3.4957	3.2083	4.5124	6.5508	5.6045	4.6155	4.9803
H2	1.7550		1.7682	1.0914	2.5622	2.1388	3.4890	3.2068	4.5165	5.9708	5.2315	4.6233	5.2890
H3	1.7686	1.7682		1.0892	3.0973	2.1461	2.4259	2.6461	4.1507	5.6931	4.9157	4.6209	4.6620
C4	1.0915	1.0914	1.0892		2.2045	1.4931	2.7327	2.4955	3.8973	5.6609	4.8007	4.1158	4.5146
H5	2.5630	2.5622	3.0973	2.2045		1.0863	3.0458	2.0753	2.6925	4.7437	3.7619	2.3585	3.4423
C6	2.1388	2.1388	2.1461	1.4931	1.0863		2.0887	1.3221	2.4929	4.4810	3.5153	2.6228	3.1994
H7	3.4957	3.4890	2.4259	2.7327	3.0458	2.0887		1.0843	2.2117	3.6158	2.8030	3.0975	2.5825
C8	3.2083	3.2068	2.6461	2.4955	2.0753	1.3221	1.0843		1.5057	3.4588	2.4622	2.1487	2.1523
C9	4.5124	4.5165	4.1507	3.8973	2.6925	2.4929	2.2117	1.5057		2.6099	1.4631	1.0905	1.0925
N10	6.5508	5.9708	5.6931	5.6609	4.7437	4.4810	3.6158	3.4588	2.6099		1.1469	3.1335	3.1197
C11	5.6045	5.2315	4.9157	4.8007	3.7619	3.5153	2.8030	2.4622	1.4631	1.1469		2.0815	2.0711
H12	4.6155	4.6233	4.6209	4.1158	2.3585	2.6228	3.0975	2.1487	1.0905	3.1335	2.0815		1.7585
H13	4.9803	5.2890	4.6620	4.5146	3.4423	3.1994	2.5825	2.1523	1.0925	3.1197	2.0711	1.7585

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	107.019	H1	C4	H3	108.385
H1	C4	C6	110.730	H2	C4	H3	108.359
H2	C4	C6	110.739	H3	C4	C6	111.458
C4	C6	H5	116.559	C4	C6	C8	124.751
H5	C6	C8	118.689	C6	C8	H7	120.127
C6	C8	C9	123.536	H7	C8	C9	116.337
C8	C9	C11	112.060	C8	C9	H12	110.697
C8	C9	H13	110.869	C9	C11	N10	178.798
C11	C9	H12	108.314	C11	C9	H13	107.388
H12	C9	H13	107.325

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

using model chemistry: wB97X-D/cc-pVTZ

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	0.089
2	H	0.093
3	H	0.088
4	C	-0.223
5	H	0.125
6	C	-0.122
7	H	0.137
8	C	-0.162
9	C	-0.103
10	N	-0.062
11	C	-0.103
12	H	0.119
13	H	0.123

	x	y	z	Total
	3.685	2.301	0.288	4.354
CHELPG
AIM
ESP

	x	y	z
x	12.484	0.400	-0.732
y	0.400	7.644	-0.260
z	-0.732	-0.260	7.370

<r²>	232.896
(<r²>)^1/2	15.261

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

using model chemistry: wB97X-D/cc-pVTZ

States and conformations

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