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	hartrees
Energy at 0K	-195.076414
Energy at 298.15K	-195.083479
HF Energy	-195.076414
Nuclear repulsion energy	152.170089

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3165	3022	14.11
2	A	3148	3006	1.31
3	A	3115	2975	16.99
4	A	3052	2914	8.13
5	A	1521	1452	4.98
6	A	1484	1417	7.66
7	A	1454	1389	0.13
8	A	1406	1342	3.24
9	A	1174	1121	0.10
10	A	1095	1046	1.74
11	A	1056	1008	0.30
12	A	904	863	27.43
13	A	835	798	0.00
14	A	547	522	5.89
15	A	297	283	1.13
16	A	177	169	0.03
17	A	139	133	2.70
18	B	3165	3022	30.98
19	B	3146	3004	1.00
20	B	3116	2975	16.68
21	B	3051	2913	72.79
22	B	2087	1993	15.75
23	B	1493	1426	12.12
24	B	1484	1417	8.18
25	B	1404	1341	3.67
26	B	1310	1250	21.89
27	B	1110	1059	1.85
28	B	1053	1005	1.16
29	B	973	929	17.12
30	B	715	682	19.79
31	B	576	550	16.98
32	B	229	218	1.30
33	B	159	152	1.98

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.406
C2	0.000	1.310	0.410
C3	0.000	-1.310	0.410
C4	-0.870	2.178	-0.456
C5	0.870	-2.178	-0.456
H6	0.682	1.821	1.092
H7	-0.682	-1.821	1.092
H8	-1.506	2.825	0.159
H9	-0.260	2.834	-1.088
H10	-1.513	1.576	-1.102
H11	1.506	-2.825	0.159
H12	0.260	-2.834	-1.088
H13	1.513	-1.576	-1.102

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.3101	1.3101	2.4986	2.4986	2.0619	2.0619	3.2115	3.2140	2.6547	3.2115	3.2140	2.6547
C2	1.3101		2.6201	1.5029	3.6975	1.0915	3.2763	2.1514	2.1522	2.1552	4.4084	4.4137	3.5922
C3	1.3101	2.6201		3.6975	1.5029	3.2763	1.0915	4.4084	4.4137	3.5922	2.1514	2.1522	2.1552
C4	2.4986	1.5029	3.6975		4.6905	2.2204	4.2922	1.0963	1.0963	1.0925	5.5730	5.1761	4.4931
C5	2.4986	3.6975	1.5029	4.6905		4.2922	2.2204	5.5730	5.1761	4.4931	1.0963	1.0963	1.0925
H6	2.0619	1.0915	3.2763	2.2204	4.2922		3.8890	2.5822	2.5817	3.1129	4.8105	5.1572	4.1285
H7	2.0619	3.2763	1.0915	4.2922	2.2204	3.8890		4.8105	5.1572	4.1285	2.5822	2.5817	3.1129
H8	3.2115	2.1514	4.4084	1.0963	5.5730	2.5822	4.8105		1.7630	1.7749	6.4038	6.0580	5.4844
H9	3.2140	2.1522	4.4137	1.0963	5.1761	2.5817	5.1572	1.7630		1.7752	6.0580	5.6909	4.7527
H10	2.6547	2.1552	3.5922	1.0925	4.4931	3.1129	4.1285	1.7749	1.7752		5.4844	4.7527	4.3695
H11	3.2115	4.4084	2.1514	5.5730	1.0963	4.8105	2.5822	6.4038	6.0580	5.4844		1.7630	1.7749
H12	3.2140	4.4137	2.1522	5.1761	1.0963	5.1572	2.5817	6.0580	5.6909	4.7527	1.7630		1.7752
H13	2.6547	3.5922	2.1552	4.4931	1.0925	4.1285	3.1129	5.4844	4.7527	4.3695	1.7749	1.7752

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	125.163	C1	C2	H6	118.025
C1	C3	C5	125.163	C1	C3	H7	118.025
C2	C1	C3	179.691	C2	C4	H8	110.757
C2	C4	H9	110.827	C2	C4	H10	111.295
C3	C5	H11	110.757	C3	C5	H12	110.827
C3	C5	H13	111.295	C4	C2	H6	116.812
C5	C3	H7	116.812	H8	C4	H9	107.046
H8	C4	H10	108.369	H9	C4	H10	108.403
H11	C5	H12	107.046	H11	C5	H13	108.369
H12	C5	H13	108.403

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

using model chemistry: HSEh1PBE/6-31+G**

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	0.612
2	C	-0.299
3	C	-0.299
4	C	-0.707
5	C	-0.707
6	H	0.172
7	H	0.172
8	H	0.175
9	H	0.175
10	H	0.178
11	H	0.175
12	H	0.175
13	H	0.178

	x	y	z
x	7.046	-1.044	0.000
y	-1.044	14.426	0.000
z	0.000	0.000	6.934

<r²>	172.467
(<r²>)^1/2	13.133

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

using model chemistry: HSEh1PBE/6-31+G**

States and conformations

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