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	hartrees
Energy at 0K	-247.812248
Energy at 298.15K	-247.819113
HF Energy	-247.812248
Nuclear repulsion energy	194.411943

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3195	3077	12.07
2	A	3168	3052	16.53
3	A	3145	3029	3.01
4	A	3116	3001	12.18
5	A	3115	3000	0.61
6	A	3065	2952	3.66
7	A	3059	2947	15.33
8	A	2374	2286	4.43
9	A	1764	1700	1.01
10	A	1552	1495	14.24
11	A	1545	1488	12.09
12	A	1510	1455	18.83
13	A	1464	1410	8.57
14	A	1396	1345	1.96
15	A	1370	1320	1.32
16	A	1349	1300	0.92
17	A	1287	1239	0.33
18	A	1163	1120	2.13
19	A	1110	1069	1.00
20	A	1081	1041	1.31
21	A	1017	980	49.25
22	A	991	955	14.85
23	A	963	928	2.94
24	A	918	884	1.78
25	A	795	766	0.68
26	A	622	599	1.76
27	A	471	453	0.52
28	A	454	437	0.05
29	A	319	308	1.49
30	A	274	264	4.52
31	A	205	198	1.47
32	A	147	141	2.71
33	A	69	67	1.68

Atom	x (Å)	y (Å)	z (Å)
H1	3.754	0.151	-0.011
H2	2.958	-1.106	-0.857
H3	2.971	-1.072	0.898
C4	2.844	-0.439	-0.028
H5	1.790	1.432	-0.059
C6	1.623	0.350	0.028
H7	0.193	-1.186	0.035
C8	0.404	-0.086	0.013
C9	-0.876	0.805	-0.005
N10	-3.044	-0.673	-0.003
C11	-2.092	-0.017	-0.008
H12	-0.882	1.400	-0.886
H13	-0.883	1.407	0.898

	H1	H2	H3	C4	H5	C6	H7	C8	C9	N10	C11	H12	H13
H1		1.7115	1.7129	1.0841	2.3454	2.1401	3.8038	3.3584	4.6760	6.8476	5.8482	4.8802	4.8889
H2	1.7115		1.7559	1.0702	2.9060	2.1650	2.9068	2.8851	4.3684	6.0782	5.2357	4.5856	4.9143
H3	1.7129	1.7559		1.1296	2.9295	2.1438	2.9113	2.8892	4.3750	6.0953	5.2507	4.9131	4.5822
C4	1.0841	1.0702	1.1296		2.1476	1.4546	2.7552	2.4661	3.9228	5.8929	4.9541	4.2425	4.2608
H5	2.3454	2.9060	2.9295	2.1476		1.0981	3.0683	2.0569	2.7395	5.2729	4.1440	2.7973	2.8391
C6	2.1401	2.1650	2.1438	1.4546	1.0981		2.0992	1.2953	2.5409	4.7784	3.7337	2.8660	2.8555
H7	3.8038	2.9068	2.9113	2.7552	3.0683	2.0992		1.1206	2.2605	3.2777	2.5671	2.9479	2.9369
C8	3.3584	2.8851	2.8892	2.4661	2.0569	1.2953	1.1206		1.5596	3.4975	2.4968	2.1605	2.1602
C9	4.6760	4.3684	4.3750	3.9228	2.7395	2.5409	2.2605	1.5596		2.6238	1.4676	1.0630	1.0852
N10	6.8476	6.0782	6.0953	5.8929	5.2729	4.7784	3.2777	3.4975	2.6238		1.1563	3.1225	3.1320
C11	5.8482	5.2357	5.2507	4.9541	4.1440	3.7337	2.5671	2.4968	1.4676	1.1563		2.0595	2.0762
H12	4.8802	4.5856	4.9131	4.2425	2.7973	2.8660	2.9479	2.1605	1.0630	3.1225	2.0595		1.7842
H13	4.8889	4.9143	4.5822	4.2608	2.8391	2.8555	2.9369	2.1602	1.0852	3.1320	2.0762	1.7842

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	105.204	H1	C4	H3	101.367
H1	C4	C6	114.117	H2	C4	H3	105.889
H2	C4	C6	117.255	H3	C4	C6	111.494
C4	C6	H5	113.826	C4	C6	C8	127.383
H5	C6	C8	118.266	C6	C8	H7	120.492
C6	C8	C9	125.496	H7	C8	C9	113.999
C8	C9	C11	111.101	C8	C9	H12	109.480
C8	C9	H13	108.185	C9	C11	N10	179.365
C11	C9	H12	107.877	C11	C9	H13	107.905
H12	C9	H13	112.308

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

using model chemistry: HSEh1PBE/3-21G

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	0.233
2	H	0.237
3	H	0.227
4	C	-0.675
5	H	0.214
6	C	-0.184
7	H	0.227
8	C	-0.159
9	C	-0.574
10	N	-0.493
11	C	0.380
12	H	0.280
13	H	0.287

	x	y	z	Total
	3.364	2.171	0.210	4.010
CHELPG
AIM
ESP

	x	y	z
x	10.600	0.318	-0.898
y	0.318	5.933	-0.350
z	-0.898	-0.350	5.977

<r²>	232.133
(<r²>)^1/2	15.236

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

using model chemistry: HSEh1PBE/3-21G

States and conformations

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