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	hartrees
Energy at 0K	-32.045963
Energy at 298.15K	-32.053310
Nuclear repulsion energy	82.820703

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3301	2982	23.66
2	A	3276	2959	8.17
3	A	3236	2924	47.31
4	A	3182	2874	13.67
5	A	1639	1481	3.57
6	A	1616	1460	5.03
7	A	1574	1422	0.39
8	A	1538	1389	0.20
9	A	1234	1115	0.13
10	A	1185	1071	3.88
11	A	1160	1048	2.69
12	A	989	893	24.02
13	A	874	790	0.12
14	A	590	533	9.14
15	A	318	287	0.78
16	A	178	161	0.38
17	A	151	136	1.98
18	A	3300	2981	55.62
19	A	3275	2959	24.47
20	A	3237	2924	48.30
21	A	3180	2873	124.74
22	A	2176	1966	26.12
23	A	1626	1469	5.56
24	A	1616	1459	5.42
25	A	1543	1394	12.04
26	A	1417	1280	34.18
27	A	1190	1075	3.60
28	A	1159	1047	3.88
29	A	1014	916	6.86
30	A	781	705	15.39
31	A	623	562	18.72
32	A	251	227	1.84
33	A	161	146	1.13

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.439
C2	0.000	1.304	0.438
C3	0.000	-1.304	0.438
C4	-0.884	2.170	-0.441
C5	0.884	-2.170	-0.441
H6	0.673	1.814	1.114
H7	-0.673	-1.814	1.114
H8	-1.519	2.810	0.169
H9	-0.278	2.818	-1.072
H10	-1.517	1.562	-1.078
H11	1.519	-2.810	0.169
H12	0.278	-2.818	-1.072
H13	1.517	-1.562	-1.078

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.3044	1.3044	2.5034	2.5034	2.0495	2.0495	3.2053	3.2094	2.6535	3.2053	3.2094	2.6535
C2	1.3044		2.6089	1.5182	3.6918	1.0816	3.2614	2.1553	2.1560	2.1600	4.3937	4.3988	3.5798
C3	1.3044	2.6089		3.6918	1.5182	3.2614	1.0816	4.3937	4.3988	3.5798	2.1553	2.1560	2.1600
C4	2.5034	1.5182	3.6918		4.6870	2.2294	4.2826	1.0879	1.0879	1.0844	5.5628	5.1602	4.4831
C5	2.5034	3.6918	1.5182	4.6870		4.2826	2.2294	5.5628	5.1602	4.4831	1.0879	1.0879	1.0844
H6	2.0495	1.0816	3.2614	2.2294	4.2826		3.8707	2.5866	2.5866	3.1087	4.7947	5.1370	4.1126
H7	2.0495	3.2614	1.0816	4.2826	2.2294	3.8707		4.7947	5.1370	4.1126	2.5866	2.5866	3.1087
H8	3.2053	2.1553	4.3937	1.0879	5.5628	2.5866	4.7947		1.7545	1.7635	6.3877	6.0360	5.4660
H9	3.2094	2.1560	4.3988	1.0879	5.1602	2.5866	5.1370	1.7545		1.7636	6.0360	5.6625	4.7330
H10	2.6535	2.1600	3.5798	1.0844	4.4831	3.1087	4.1126	1.7635	1.7636		5.4660	4.7330	4.3542
H11	3.2053	4.3937	2.1553	5.5628	1.0879	4.7947	2.5866	6.3877	6.0360	5.4660		1.7545	1.7635
H12	3.2094	4.3988	2.1560	5.1602	1.0879	5.1370	2.5866	6.0360	5.6625	4.7330	1.7545		1.7636
H13	2.6535	3.5798	2.1600	4.4831	1.0844	4.1126	3.1087	5.4660	4.7330	4.3542	1.7635	1.7636

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	124.805	C1	C2	H6	118.105
C1	C3	C5	124.805	C1	C3	H7	118.105
C2	C1	C3	179.921	C2	C4	H8	110.502
C2	C4	H9	110.558	C2	C4	H10	111.085
C3	C5	H11	110.502	C3	C5	H12	110.558
C3	C5	H13	111.085	C4	C2	H6	117.090
C5	C3	H7	117.090	H8	C4	H9	107.484
H8	C4	H10	108.547	H9	C4	H10	108.557
H11	C5	H12	107.484	H11	C5	H13	108.547
H12	C5	H13	108.557

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

using model chemistry: HF/CEP-121G*

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	0.225
2	C	-0.312
3	C	-0.312
4	C	-0.514
5	C	-0.514
6	H	0.200
7	H	0.200
8	H	0.162
9	H	0.161
10	H	0.190
11	H	0.162
12	H	0.161
13	H	0.190

	x	y	z
x	6.266	-0.878	0.000
y	-0.878	13.937	0.000
z	0.000	0.000	6.182

<r²>	141.398
(<r²>)^1/2	11.891

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

using model chemistry: HF/CEP-121G*

States and conformations

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