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	hartrees
Energy at 0K	-195.127872
Energy at 298.15K	-195.134963
HF Energy	-195.127872
Nuclear repulsion energy	152.836242

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3144	3021	13.07
2	A	3125	3004	1.29
3	A	3092	2972	17.27
4	A	3038	2920	7.04
5	A	1515	1456	3.73
6	A	1477	1419	6.05
7	A	1448	1391	0.23
8	A	1399	1344	2.94
9	A	1170	1125	0.03
10	A	1092	1050	1.69
11	A	1056	1015	0.20
12	A	906	871	23.61
13	A	833	800	0.00
14	A	546	525	4.78
15	A	297	285	1.12
16	A	179	172	0.01
17	A	138	133	1.99
18	B	3144	3021	28.59
19	B	3123	3002	0.85
20	B	3092	2972	17.05
21	B	3037	2919	66.00
22	B	2081	2000	16.80
23	B	1486	1428	10.61
24	B	1476	1419	6.45
25	B	1396	1342	4.28
26	B	1307	1256	21.73
27	B	1106	1063	1.71
28	B	1054	1013	0.91
29	B	970	932	17.37
30	B	714	686	17.07
31	B	574	552	14.57
32	B	228	220	0.85
33	B	160	154	1.54

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.408
C2	0.000	1.302	0.409
C3	0.000	-1.302	0.409
C4	-0.869	2.164	-0.456
C5	0.869	-2.164	-0.456
H6	0.679	1.814	1.089
H7	-0.679	-1.814	1.089
H8	-1.505	2.811	0.155
H9	-0.262	2.818	-1.088
H10	-1.509	1.562	-1.098
H11	1.505	-2.811	0.155
H12	0.262	-2.818	-1.088
H13	1.509	-1.562	-1.098

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.3021	1.3021	2.4870	2.4870	2.0526	2.0526	3.1982	3.2016	2.6430	3.1982	3.2016	2.6430
C2	1.3021		2.6042	1.4985	3.6768	1.0884	3.2605	2.1458	2.1466	2.1485	4.3869	4.3917	3.5707
C3	1.3021	2.6042		3.6768	1.4985	3.2605	1.0884	4.3869	4.3917	3.5707	2.1458	2.1466	2.1485
C4	2.4870	1.4985	3.6768		4.6645	2.2143	4.2714	1.0933	1.0933	1.0891	5.5461	5.1485	4.4667
C5	2.4870	3.6768	1.4985	4.6645		4.2714	2.2143	5.5461	5.1485	4.4667	1.0933	1.0933	1.0891
H6	2.0526	1.0884	3.2605	2.2143	4.2714		3.8731	2.5754	2.5754	3.1037	4.7895	5.1348	4.1066
H7	2.0526	3.2605	1.0884	4.2714	2.2143	3.8731		4.7895	5.1348	4.1066	2.5754	2.5754	3.1037
H8	3.1982	2.1458	4.3869	1.0933	5.5461	2.5754	4.7895		1.7574	1.7698	6.3765	6.0296	5.4565
H9	3.2016	2.1466	4.3917	1.0933	5.1485	2.5754	5.1348	1.7574		1.7701	6.0296	5.6610	4.7247
H10	2.6430	2.1485	3.5707	1.0891	4.4667	3.1037	4.1066	1.7698	1.7701		5.4565	4.7247	4.3434
H11	3.1982	4.3869	2.1458	5.5461	1.0933	4.7895	2.5754	6.3765	6.0296	5.4565		1.7574	1.7698
H12	3.2016	4.3917	2.1466	5.1485	1.0933	5.1348	2.5754	6.0296	5.6610	4.7247	1.7574		1.7701
H13	2.6430	3.5707	2.1485	4.4667	1.0891	4.1066	3.1037	5.4565	4.7247	4.3434	1.7698	1.7701

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	125.109	C1	C2	H6	118.052
C1	C3	C5	125.109	C1	C3	H7	118.052
C2	C1	C3	179.944	C2	C4	H8	110.799
C2	C4	H9	110.870	C2	C4	H10	111.272
C3	C5	H11	110.799	C3	C5	H12	110.870
C3	C5	H13	111.272	C4	C2	H6	116.839
C5	C3	H7	116.839	H8	C4	H9	106.976
H8	C4	H10	108.372	H9	C4	H10	108.405
H11	C5	H12	106.976	H11	C5	H13	108.372
H12	C5	H13	108.405

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

using model chemistry: HSEh1PBE/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	-0.001
2	C	-0.174
3	C	-0.174
4	C	-0.252
5	C	-0.252
6	H	0.126
7	H	0.126
8	H	0.100
9	H	0.099
10	H	0.101
11	H	0.100
12	H	0.099
13	H	0.101

	x	y	z
x	7.068	-1.190	0.000
y	-1.190	14.390	0.000
z	0.000	0.000	6.937

<r²>	170.823
(<r²>)^1/2	13.070

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

using model chemistry: HSEh1PBE/cc-pVTZ

States and conformations

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