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	hartrees
Energy at 0K	-195.290614
Energy at 298.15K	-195.297708
Nuclear repulsion energy	152.638952

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3153	3017	15.44
2	A	3135	2999	2.05
3	A	3103	2969	21.42
4	A	3046	2914	7.52
5	A	1521	1455	3.57
6	A	1486	1422	7.27
7	A	1453	1390	0.25
8	A	1405	1344	3.04
9	A	1172	1122	0.08
10	A	1096	1048	1.72
11	A	1059	1013	0.08
12	A	909	870	24.92
13	A	834	798	0.00
14	A	546	522	4.74
15	A	297	284	1.10
16	A	180	172	0.01
17	A	139	133	2.09
18	A	3153	3017	34.67
19	A	3133	2997	1.32
20	A	3103	2969	20.91
21	A	3045	2913	71.87
22	A	2089	1999	14.96
23	A	1494	1429	10.73
24	A	1485	1421	7.66
25	A	1403	1342	3.79
26	A	1309	1253	20.92
27	A	1108	1060	2.12
28	A	1056	1011	0.67
29	A	972	930	17.22
30	A	716	685	18.30
31	A	575	550	14.56
32	A	229	219	0.92
33	A	161	154	1.65

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.410
C2	0.000	1.304	0.410
C3	0.000	-1.304	0.410
C4	-0.871	2.166	-0.457
C5	0.871	-2.166	-0.457
H6	0.680	1.817	1.089
H7	-0.680	-1.817	1.089
H8	-1.508	2.812	0.153
H9	-0.263	2.820	-1.091
H10	-1.510	1.562	-1.100
H11	1.508	-2.812	0.153
H12	0.263	-2.820	-1.091
H13	1.510	-1.562	-1.100

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.3039	1.3039	2.4905	2.4905	2.0553	2.0553	3.2015	3.2046	2.6455	3.2015	3.2046	2.6455
C2	1.3039		2.6079	1.5015	3.6815	1.0889	3.2652	2.1484	2.1492	2.1514	4.3914	4.3960	3.5740
C3	1.3039	2.6079		3.6815	1.5015	3.2652	1.0889	4.3914	4.3960	3.5740	2.1484	2.1492	2.1514
C4	2.4905	1.5015	3.6815		4.6694	2.2176	4.2771	1.0940	1.0939	1.0898	5.5515	5.1522	4.4698
C5	2.4905	3.6815	1.5015	4.6694		4.2771	2.2176	5.5515	5.1522	4.4698	1.0940	1.0939	1.0898
H6	2.0553	1.0889	3.2652	2.2176	4.2771		3.8792	2.5794	2.5781	3.1070	4.7949	5.1400	4.1106
H7	2.0553	3.2652	1.0889	4.2771	2.2176	3.8792		4.7949	5.1400	4.1106	2.5794	2.5781	3.1070
H8	3.2015	2.1484	4.3914	1.0940	5.5515	2.5794	4.7949		1.7599	1.7707	6.3824	6.0335	5.4602
H9	3.2046	2.1492	4.3960	1.0939	5.1522	2.5781	5.1400	1.7599		1.7713	6.0335	5.6636	4.7265
H10	2.6455	2.1514	3.5740	1.0898	4.4698	3.1070	4.1106	1.7707	1.7713		5.4602	4.7265	4.3448
H11	3.2015	4.3914	2.1484	5.5515	1.0940	4.7949	2.5794	6.3824	6.0335	5.4602		1.7599	1.7707
H12	3.2046	4.3960	2.1492	5.1522	1.0939	5.1400	2.5781	6.0335	5.6636	4.7265	1.7599		1.7713
H13	2.6455	3.5740	2.1514	4.4698	1.0898	4.1106	3.1070	5.4602	4.7265	4.3448	1.7707	1.7713

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	125.031	C1	C2	H6	118.112
C1	C3	C5	125.031	C1	C3	H7	118.112
C2	C1	C3	179.939	C2	C4	H8	110.757
C2	C4	H9	110.823	C2	C4	H10	111.249
C3	C5	H11	110.757	C3	C5	H12	110.823
C3	C5	H13	111.249	C4	C2	H6	116.857
C5	C3	H7	116.857	H8	C4	H9	107.104
H8	C4	H10	108.356	H9	C4	H10	108.412
H11	C5	H12	107.104	H11	C5	H13	108.356
H12	C5	H13	108.412

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

using model chemistry: mPW1PW91/6-311G**

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	0.050
2	C	-0.234
3	C	-0.234
4	C	-0.312
5	C	-0.312
6	H	0.132
7	H	0.132
8	H	0.130
9	H	0.130
10	H	0.130
11	H	0.130
12	H	0.130
13	H	0.130

	x	y	z
x	6.442	-1.104	0.000
y	-1.104	13.896	0.000
z	0.000	0.000	6.318

<r²>	171.059
(<r²>)^1/2	13.079

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

using model chemistry: mPW1PW91/6-311G**

States and conformations

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