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	hartrees
Energy at 0K	-248.037730
Energy at 298.15K	-248.044262
Nuclear repulsion energy	194.716089

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3099	3041	10.21
2	A	3083	3025	17.47
3	A	3062	3005	5.33
4	A	3042	2985	7.61
5	A	3016	2960	0.81
6	A	2979	2923	13.93
7	A	2963	2907	3.48
8	A	2331	2287	12.05
9	A	1746	1713	2.71
10	A	1449	1422	14.66
11	A	1435	1408	11.08
12	A	1405	1379	14.82
13	A	1376	1350	7.27
14	A	1313	1289	1.03
15	A	1284	1260	0.58
16	A	1253	1230	2.10
17	A	1186	1164	0.51
18	A	1122	1101	0.22
19	A	1096	1075	6.33
20	A	1028	1009	0.17
21	A	962	944	22.05
22	A	958	940	12.96
23	A	926	909	17.16
24	A	884	868	0.11
25	A	747	733	0.76
26	A	557	547	0.49
27	A	449	441	0.56
28	A	382	374	0.38
29	A	287	282	1.08
30	A	258	254	5.12
31	A	215	211	1.84
32	A	133	131	3.68
33	A	70	69	1.99

Atom	x (Å)	y (Å)	z (Å)
H1	3.604	0.266	0.107
H2	3.076	-1.132	-0.840
H3	2.709	-1.058	0.908
C4	2.777	-0.458	-0.015
H5	1.470	0.849	-1.225
C6	1.499	0.225	-0.317
H7	0.390	-0.487	1.330
C8	0.395	0.138	0.426
C9	-0.876	0.853	0.100
N10	-2.880	-0.808	-0.168
C11	-1.994	-0.057	-0.055
H12	-0.757	1.440	-0.830
H13	-1.138	1.580	0.896

	H1	H2	H3	C4	H5	C6	H7	C8	C9	N10	C11	H12	H13
H1		1.7686	1.7877	1.1058	2.5818	2.1474	3.5208	3.2272	4.5187	6.5782	5.6102	4.6123	4.9840
H2	1.7686		1.7871	1.1058	2.5784	2.1444	3.5129	3.2245	4.5212	6.0023	5.2419	4.6154	5.3033
H3	1.7877	1.7871		1.1030	3.1170	2.1465	2.4253	2.6482	4.1417	5.6966	4.9039	4.6118	4.6644
C4	1.1058	1.1058	1.1030		2.2085	1.4797	2.7406	2.4943	3.8830	5.6699	4.7885	4.0931	4.5070
H5	2.5818	2.5784	3.1170	2.2085		1.1019	3.0789	2.0940	2.6949	4.7736	3.7671	2.3376	3.4407
C6	2.1474	2.1444	2.1465	1.4797	1.1019		2.1098	1.3334	2.4925	4.5019	3.5149	2.6134	3.2041
H7	3.5208	3.5129	2.4253	2.7406	3.0789	2.1098		1.0993	2.2158	3.6109	2.7910	3.1138	2.6066
C8	3.2272	3.2245	2.6482	2.4943	2.0940	1.3334	1.0993		1.4947	3.4604	2.4455	2.1450	2.1573
C9	4.5187	4.5212	4.1417	3.8830	2.6949	2.4925	2.2158	1.4947		2.6163	1.4498	1.1071	1.1095
N10	6.5782	6.0023	5.6966	5.6699	4.7736	4.5019	3.6109	3.4604	2.6163		1.1667	3.1626	3.1415
C11	5.6102	5.2419	4.9039	4.7885	3.7671	3.5149	2.7910	2.4455	1.4498	1.1667		2.0913	2.0781
H12	4.6123	4.6154	4.6118	4.0931	2.3376	2.6134	3.1138	2.1450	1.1071	3.1626	2.0913		1.7739
H13	4.9840	5.3033	4.6644	4.5070	3.4407	3.2041	2.6066	2.1573	1.1095	3.1415	2.0781	1.7739

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	106.198	H1	C4	H3	108.065
H1	C4	C6	111.491	H2	C4	H3	108.007
H2	C4	C6	111.249	H3	C4	C6	111.594
C4	C6	H5	116.872	C4	C6	C8	124.837
H5	C6	C8	118.291	C6	C8	H7	119.981
C6	C8	C9	123.502	H7	C8	C9	116.517
C8	C9	C11	112.293	C8	C9	H12	110.168
C8	C9	H13	110.999	C9	C11	N10	178.654
C11	C9	H12	109.011	C11	C9	H13	107.839
H12	C9	H13	106.319

All results from a given calculation for C₅H₇N ((E)-3-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	H	0.195
2	H	0.199
3	H	0.190
4	C	-0.597
5	H	0.151
6	C	-0.092
7	H	0.166
8	C	-0.087
9	C	-0.493
10	N	-0.434
11	C	0.344
12	H	0.226
13	H	0.234

	x	y	z	Total
	3.638	2.208	0.309	4.267
CHELPG
AIM
ESP

	x	y	z
x	12.015	0.439	-0.802
y	0.439	6.793	-0.426
z	-0.802	-0.426	6.497

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/6-31G*

States and conformations

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