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	hartrees
Energy at 0K	-195.084584
Energy at 298.15K	-195.091509
Nuclear repulsion energy	151.799226

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3060	3039	12.57
2	A	3033	3012	4.32
3	A	3006	2985	17.61
4	A	2957	2937	7.21
5	A	1464	1454	3.54
6	A	1430	1421	5.58
7	A	1396	1387	0.16
8	A	1350	1340	2.59
9	A	1135	1127	0.07
10	A	1054	1047	1.49
11	A	1016	1009	0.02
12	A	867	861	22.15
13	A	805	800	0.00
14	A	524	520	4.14
15	A	285	283	1.13
16	A	174	173	0.00
17	A	133	132	1.95
18	A	3060	3039	27.70
19	A	3031	3010	5.11
20	A	3006	2985	17.37
21	A	2956	2936	69.52
22	A	2006	1992	12.12
23	A	1440	1430	10.21
24	A	1430	1420	5.90
25	A	1346	1337	4.40
26	A	1264	1255	21.30
27	A	1066	1059	1.63
28	A	1012	1005	0.56
29	A	939	932	18.27
30	A	681	676	16.64
31	A	553	549	13.42
32	A	219	217	0.73
33	A	156	155	1.59

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.411
C2	0.000	1.311	0.410
C3	0.000	-1.311	0.410
C4	-0.872	2.181	-0.458
C5	0.872	-2.181	-0.458
H6	0.684	1.829	1.093
H7	-0.684	-1.829	1.093
H8	-1.509	2.835	0.157
H9	-0.261	2.840	-1.095
H10	-1.520	1.578	-1.105
H11	1.509	-2.835	0.157
H12	0.261	-2.840	-1.095
H13	1.520	-1.578	-1.105

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.3114	1.3114	2.5045	2.5045	2.0687	2.0687	3.2221	3.2248	2.6640	3.2221	3.2248	2.6640
C2	1.3114		2.6229	1.5066	3.7029	1.0967	3.2862	2.1597	2.1605	2.1624	4.4201	4.4231	3.5989
C3	1.3114	2.6229		3.7029	1.5066	3.2862	1.0967	4.4201	4.4231	3.5989	2.1597	2.1605	2.1624
C4	2.5045	1.5066	3.7029		4.6979	2.2250	4.3040	1.1012	1.1011	1.0966	5.5869	5.1862	4.5019
C5	2.5045	3.7029	1.5066	4.6979		4.3040	2.2250	5.5869	5.1862	4.5019	1.1012	1.1011	1.0966
H6	2.0687	1.0967	3.2862	2.2250	4.3040		3.9060	2.5882	2.5887	3.1228	4.8287	5.1735	4.1399
H7	2.0687	3.2862	1.0967	4.3040	2.2250	3.9060		4.8287	5.1735	4.1399	2.5882	2.5887	3.1228
H8	3.2221	2.1597	4.4201	1.1012	5.5869	2.5882	4.8287		1.7680	1.7820	6.4241	6.0751	5.4994
H9	3.2248	2.1605	4.4231	1.1011	5.1862	2.5887	5.1735	1.7680		1.7822	6.0751	5.7032	4.7627
H10	2.6640	2.1624	3.5989	1.0966	4.5019	3.1228	4.1399	1.7820	1.7822		5.4994	4.7627	4.3810
H11	3.2221	4.4201	2.1597	5.5869	1.1012	4.8287	2.5882	6.4241	6.0751	5.4994		1.7680	1.7820
H12	3.2248	4.4231	2.1605	5.1862	1.1011	5.1735	2.5887	6.0751	5.7032	4.7627	1.7680		1.7822
H13	2.6640	3.5989	2.1624	4.5019	1.0966	4.1399	3.1228	5.4994	4.7627	4.3810	1.7820	1.7822

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	125.287	C1	C2	H6	118.145
C1	C3	C5	125.287	C1	C3	H7	118.145
C2	C1	C3	179.909	C2	C4	H8	110.864
C2	C4	H9	110.935	C2	C4	H10	111.361
C3	C5	H11	110.864	C3	C5	H12	110.935
C3	C5	H13	111.361	C4	C2	H6	116.568
C5	C3	H7	116.568	H8	C4	H9	106.789
H8	C4	H10	108.351	H9	C4	H10	108.379
H11	C5	H12	106.789	H11	C5	H13	108.351
H12	C5	H13	108.379

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

using model chemistry: PBEPBE/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	0.022
2	C	-0.167
3	C	-0.167
4	C	-0.252
5	C	-0.252
6	H	0.109
7	H	0.109
8	H	0.100
9	H	0.099
10	H	0.099
11	H	0.100
12	H	0.099
13	H	0.099

	x	y	z
x	7.345	-1.307	0.000
y	-1.307	14.982	0.000
z	0.000	0.000	7.195

<r²>	173.175
(<r²>)^1/2	13.160

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

using model chemistry: PBEPBE/cc-pVTZ

States and conformations

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