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	hartrees
Energy at 0K	-32.966285
Energy at 298.15K	-32.973357
Nuclear repulsion energy	81.787174

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3099	3020	32.25
2	A	3078	3000	3.72
3	A	3046	2968	40.98
4	A	2978	2902	14.06
5	A	1524	1485	4.13
6	A	1509	1470	9.02
7	A	1438	1402	0.06
8	A	1427	1390	4.19
9	A	1167	1137	0.07
10	A	1102	1073	2.14
11	A	1072	1044	0.21
12	A	911	888	28.89
13	A	814	793	0.02
14	A	545	531	5.52
15	A	295	287	1.01
16	A	164	160	0.11
17	A	139	136	2.48
18	A	3099	3020	71.92
19	A	3077	2998	2.53
20	A	3046	2968	41.12
21	A	2977	2901	112.22
22	A	2018	1967	11.06
23	A	1515	1477	10.62
24	A	1508	1470	9.33
25	A	1424	1388	4.36
26	A	1324	1290	17.45
27	A	1105	1077	5.04
28	A	1069	1041	0.99
29	A	961	936	13.50
30	A	723	705	21.29
31	A	576	561	15.09
32	A	226	221	1.66
33	A	152	148	1.48

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.448
C2	0.000	1.328	0.442
C3	0.000	-1.328	0.442
C4	-0.889	2.200	-0.445
C5	0.889	-2.200	-0.445
H6	0.677	1.858	1.119
H7	-0.677	-1.858	1.119
H8	-1.529	2.852	0.169
H9	-0.278	2.853	-1.086
H10	-1.532	1.588	-1.086
H11	1.529	-2.852	0.169
H12	0.278	-2.853	-1.086
H13	1.532	-1.588	-1.086

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.3280	1.3280	2.5357	2.5357	2.0880	2.0880	3.2478	3.2511	2.6878	3.2478	3.2511	2.6878
C2	1.3280		2.6559	1.5288	3.7451	1.0944	3.3266	2.1757	2.1763	2.1795	4.4590	4.4599	3.6312
C3	1.3280	2.6559		3.7451	1.5288	3.3266	1.0944	4.4590	4.4599	3.6312	2.1757	2.1763	2.1795
C4	2.5357	1.5288	3.7451		4.7464	2.2394	4.3543	1.1000	1.1000	1.0956	5.6344	5.2258	4.5416
C5	2.5357	3.7451	1.5288	4.7464		4.3543	2.2394	5.6344	5.2258	4.5416	1.1000	1.1000	1.0956
H6	2.0880	1.0944	3.3266	2.2394	4.3543		3.9545	2.5992	2.6007	3.1331	4.8795	5.2165	4.1796
H7	2.0880	3.3266	1.0944	4.3543	2.2394	3.9545		4.8795	5.2165	4.1796	2.5992	2.6007	3.1331
H8	3.2478	2.1757	4.4590	1.1000	5.6344	2.5992	4.8795		1.7715	1.7811	6.4715	6.1141	5.5369
H9	3.2511	2.1763	4.4599	1.1000	5.2258	2.6007	5.2165	1.7715		1.7813	6.1141	5.7328	4.7957
H10	2.6878	2.1795	3.6312	1.0956	4.5416	3.1331	4.1796	1.7811	1.7813		5.5369	4.7957	4.4135
H11	3.2478	4.4590	2.1757	5.6344	1.1000	4.8795	2.5992	6.4715	6.1141	5.5369		1.7715	1.7811
H12	3.2511	4.4599	2.1763	5.2258	1.1000	5.2165	2.6007	6.1141	5.7328	4.7957	1.7715		1.7813
H13	2.6878	3.6312	2.1795	4.5416	1.0956	4.1796	3.1331	5.5369	4.7957	4.4135	1.7811	1.7813

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	124.995	C1	C2	H6	118.756
C1	C3	C5	124.995	C1	C3	H7	118.756
C2	C1	C3	179.437	C2	C4	H8	110.655
C2	C4	H9	110.700	C2	C4	H10	111.220
C3	C5	H11	110.655	C3	C5	H12	110.700
C3	C5	H13	111.220	C4	C2	H6	116.248
C5	C3	H7	116.248	H8	C4	H9	107.265
H8	C4	H10	108.426	H9	C4	H10	108.446
H11	C5	H12	107.265	H11	C5	H13	108.426
H12	C5	H13	108.446

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

using model chemistry: B3LYP/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	0.234
2	C	-0.209
3	C	-0.209
4	C	-0.538
5	C	-0.538
6	H	0.152
7	H	0.152
8	H	0.154
9	H	0.153
10	H	0.171
11	H	0.154
12	H	0.153
13	H	0.171

	x	y	z
x	6.554	-1.016	0.000
y	-1.016	14.674	0.000
z	0.000	0.000	6.450

<r²>	144.727
(<r²>)^1/2	12.030

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

using model chemistry: B3LYP/CEP-121G

States and conformations

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