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	hartrees
Energy at 0K	-195.238353
Energy at 298.15K	-195.245299
HF Energy	-195.238353
Nuclear repulsion energy	152.203984

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3178	3027	22.89
2	A	3178	3027	24.25
3	A	3162	3012	1.42
4	A	3161	3011	5.66
5	A	3127	2978	20.44
6	A	3126	2978	19.16
7	A	3061	2915	10.41
8	A	3059	2914	76.50
9	A	2102	2002	20.44
10	A	1529	1456	4.13
11	A	1502	1431	14.40
12	A	1491	1420	8.11
13	A	1489	1419	5.52
14	A	1465	1396	0.18
15	A	1416	1349	3.32
16	A	1416	1349	3.79
17	A	1323	1260	20.52
18	A	1177	1121	0.03
19	A	1111	1059	2.47
20	A	1102	1050	1.98
21	A	1062	1012	0.56
22	A	1060	1010	1.67
23	A	971	925	15.61
24	A	911	868	27.68
25	A	837	797	0.01
26	A	720	686	19.25
27	A	581	553	17.22
28	A	553	527	6.56
29	A	295	281	1.00
30	A	221	211	1.97
31	A	149	142	1.23
32	A	126	120	1.29
33	A	113	108	1.50

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.224
C2	0.000	1.306	0.363
C3	0.000	-1.306	0.363
C4	0.690	2.474	-0.385
C5	-0.690	-2.474	-0.385
H6	0.706	1.582	1.159
H7	-0.706	-1.582	1.159
H8	0.403	3.421	0.065
H9	1.769	2.360	-0.329
H10	0.404	2.487	-1.437
H11	-0.403	-3.421	0.065
H12	-1.769	-2.360	-0.329
H13	-0.404	-2.487	-1.437

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.3133	1.3133	2.6393	2.6393	1.9686	1.9686	3.4478	3.0012	3.0176	3.4478	3.0012	3.0176
C2	1.3133		2.6118	1.5490	3.9144	1.0986	3.0775	2.1733	2.1730	2.1905	4.7530	4.1293	4.2178
C3	1.3133	2.6118		3.9144	1.5490	3.0775	1.0986	4.7530	4.1293	4.2178	2.1733	2.1730	2.1905
C4	2.6393	1.5490	3.9144		5.1365	1.7826	4.5586	1.0864	1.0869	1.0900	6.0116	5.4240	5.1880
C5	2.6393	3.9144	1.5490	5.1365		4.5586	1.7826	6.0116	5.4240	5.1880	1.0864	1.0869	1.0900
H6	1.9686	1.0986	3.0775	1.7826	4.5586		3.4647	2.1607	1.9879	2.7651	5.2395	4.8870	4.9524
H7	1.9686	3.0775	1.0986	4.5586	1.7826	3.4647		5.2395	4.8870	4.9524	2.1607	1.9879	2.7651
H8	3.4478	2.1733	4.7530	1.0864	6.0116	2.1607	5.2395		1.7739	1.7677	6.8883	6.1880	6.1486
H9	3.0012	2.1730	4.1293	1.0869	5.4240	1.9879	4.8870	1.7739		1.7621	6.1880	5.8997	5.4266
H10	3.0176	2.1905	4.2178	1.0900	5.1880	2.7651	4.9524	1.7677	1.7621		6.1486	5.4266	5.0395
H11	3.4478	4.7530	2.1733	6.0116	1.0864	5.2395	2.1607	6.8883	6.1880	6.1486		1.7739	1.7677
H12	3.0012	4.1293	2.1730	5.4240	1.0869	4.8870	1.9879	6.1880	5.8997	5.4266	1.7739		1.7621
H13	3.0176	4.2178	2.1905	5.1880	1.0900	4.9524	2.7651	6.1486	5.4266	5.0395	1.7677	1.7621

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	134.303	C1	C2	H6	109.083
C1	C3	C5	134.303	C1	C3	H7	109.083
C2	C1	C3	167.799	C2	C4	H8	109.859
C2	C4	H9	109.810	C2	C4	H10	111.008
C3	C5	H11	109.859	C3	C5	H12	109.810
C3	C5	H13	111.008	C4	C2	H6	82.764
C5	C3	H7	82.764	H8	C4	H9	109.415
H8	C4	H10	108.624	H9	C4	H10	108.084
H11	C5	H12	109.415	H11	C5	H13	108.624
H12	C5	H13	108.084

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

using model chemistry: wB97X-D/cc-pVDZ

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	0.342
2	C	-0.199
3	C	-0.201
4	C	-0.643
5	C	-0.643
6	H	0.169
7	H	0.169
8	H	0.166
9	H	0.166
10	H	0.171
11	H	0.166
12	H	0.166
13	H	0.171

	x	y	z	Total
	0.000	-0.255	-0.000	0.255
CHELPG
AIM
ESP

	x	y	z
x	14.086	0.000	1.250
y	0.000	6.918	0.000
z	1.250	0.000	7.093

<r²>	171.763
(<r²>)^1/2	13.106

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

using model chemistry: wB97X-D/cc-pVDZ

States and conformations

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