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	hartrees
Energy at 0K	-194.009682
Energy at 298.15K	-194.017067
HF Energy	-194.009682
Nuclear repulsion energy	153.326293

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3275	2963	12.23
2	A	3274	2962	27.38
3	A	3241	2932	6.95
4	A	3241	2931	20.11
5	A	3200	2894	30.23
6	A	3200	2894	30.12
7	A	3156	2855	9.42
8	A	3155	2854	97.17
9	A	2198	1988	33.44
10	A	1630	1474	4.61
11	A	1610	1456	8.09
12	A	1601	1448	4.96
13	A	1600	1447	5.34
14	A	1568	1418	0.09
15	A	1531	1385	1.06
16	A	1531	1385	9.42
17	A	1420	1285	31.44
18	A	1239	1121	0.16
19	A	1188	1074	3.35
20	A	1185	1072	3.17
21	A	1163	1052	2.27
22	A	1163	1052	3.10
23	A	1017	920	9.92
24	A	995	900	23.92
25	A	878	794	0.10
26	A	792	716	16.04
27	A	623	563	17.31
28	A	590	534	7.77
29	A	323	293	0.93
30	A	252	228	1.37
31	A	185	168	0.12
32	A	167	151	1.36
33	A	152	137	2.10

Atom	x (Å)	y (Å)	z (Å)
C1	-0.000	0.410	0.000
C2	1.234	0.411	0.390
C3	-1.234	0.412	-0.390
C4	2.321	-0.459	-0.184
C5	-2.321	-0.459	0.184
H6	1.513	1.085	1.183
H7	-1.513	1.085	-1.183
H8	3.119	0.150	-0.593
H9	2.754	-1.086	0.587
H10	1.938	-1.095	-0.970
H11	-3.120	0.150	0.593
H12	-2.753	-1.087	-0.587
H13	-1.938	-1.095	0.970

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.2939	1.2939	2.4849	2.4848	2.0357	2.0358	3.1861	3.1887	2.6386	3.1861	3.1885	2.6381
C2	1.2939		2.5878	1.5058	3.6652	1.0774	3.2361	2.1425	2.1431	2.1477	4.3661	4.3700	3.5587
C3	1.2939	2.5878		3.6653	1.5058	3.2362	1.0774	4.3659	4.3703	3.5591	2.1426	2.1431	2.1476
C4	2.4849	1.5058	3.6653		4.6559	2.2142	4.2521	1.0846	1.0846	1.0809	5.5292	5.1287	4.4577
C5	2.4848	3.6652	1.5058	4.6559		4.2521	2.2144	5.5290	5.1290	4.4578	1.0846	1.0846	1.0809
H6	2.0357	1.0774	3.2362	2.2142	4.2521		3.8411	2.5705	2.5708	3.0928	4.7631	5.1044	4.0875
H7	2.0358	3.2361	1.0774	4.2521	2.2144	3.8411		4.7628	5.1045	4.0879	2.5707	2.5711	3.0928
H8	3.1861	2.1425	4.3659	1.0846	5.5290	2.5705	4.7628		1.7483	1.7573	6.3510	6.0018	5.4378
H9	3.1887	2.1431	4.3703	1.0846	5.1290	2.5708	5.1045	1.7483		1.7575	6.0022	5.6310	4.7072
H10	2.6386	2.1477	3.5591	1.0809	4.4578	3.0928	4.0879	1.7573	1.7575		5.4381	4.7070	4.3339
H11	3.1861	4.3661	2.1426	5.5292	1.0846	4.7631	2.5707	6.3510	6.0022	5.4381		1.7483	1.7573
H12	3.1885	4.3700	2.1431	5.1287	1.0846	5.1044	2.5711	6.0018	5.6310	4.7070	1.7483		1.7575
H13	2.6381	3.5587	2.1476	4.4577	1.0809	4.0875	3.0928	5.4378	4.7072	4.3339	1.7573	1.7575

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	124.966	C1	C2	H6	118.005
C1	C3	C5	124.948	C1	C3	H7	118.012
C2	C1	C3	179.882	C2	C4	H8	110.545
C2	C4	H9	110.596	C2	C4	H10	111.190
C3	C5	H11	110.551	C3	C5	H12	110.598
C3	C5	H13	111.182	C4	C2	H6	117.029
C5	C3	H7	117.041	H8	C4	H9	107.410
H8	C4	H10	108.481	H9	C4	H10	108.503
H11	C5	H12	107.409	H11	C5	H13	108.481
H12	C5	H13	108.504

All results from a given calculation for C₅H₈ (2,3-Pentadiene)

using model chemistry: HF/daug-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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Number	Element	Mulliken
1	C	0.974
2	C	-0.584
3	C	-0.585
4	C	-0.861
5	C	-0.861
6	H	0.266
7	H	0.266
8	H	0.228
9	H	0.253
10	H	0.212
11	H	0.228
12	H	0.253
13	H	0.212

	x	y	z
x	14.255	0.000	1.099
y	0.000	7.318	0.000
z	1.099	0.000	7.435

<r²>	170.160
(<r²>)^1/2	13.045

All results from a given calculation for C5H8 (2,3-Pentadiene)

using model chemistry: HF/daug-cc-pVTZ

States and conformations

All results from a given calculation for C₅H₈ (2,3-Pentadiene)