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	hartrees
Energy at 0K	-195.199680
Energy at 298.15K	-195.206525
Nuclear repulsion energy	150.510299

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3046	3040	17.68
2	A	3027	3021	2.86
3	A	2989	2983	21.46
4	A	2943	2938	8.42
5	A	1450	1447	3.81
6	A	1415	1413	4.72
7	A	1387	1384	0.02
8	A	1340	1338	1.72
9	A	1134	1132	0.00
10	A	1047	1045	2.16
11	A	1010	1008	0.36
12	A	863	861	21.39
13	A	795	793	0.02
14	A	500	499	5.47
15	A	284	283	0.81
16	A	169	169	0.00
17	A	130	129	2.33
18	A	3046	3040	39.05
19	A	3025	3019	4.56
20	A	2989	2983	21.28
21	A	2942	2937	86.11
22	A	1984	1980	10.86
23	A	1425	1423	8.84
24	A	1415	1412	5.26
25	A	1337	1334	5.55
26	A	1272	1270	23.33
27	A	1053	1051	2.10
28	A	1007	1005	1.26
29	A	928	927	15.03
30	A	680	678	15.99
31	A	535	534	13.54
32	A	207	207	1.11
33	A	153	153	1.72

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.411
C2	0.000	1.323	0.412
C3	0.000	-1.323	0.412
C4	-0.878	2.206	-0.460
C5	0.878	-2.206	-0.460
H6	0.686	1.845	1.100
H7	-0.686	-1.845	1.100
H8	-1.518	2.860	0.164
H9	-0.258	2.871	-1.094
H10	-1.529	1.604	-1.117
H11	1.518	-2.860	0.164
H12	0.258	-2.871	-1.094
H13	1.529	-1.604	-1.117

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.3225	1.3225	2.5290	2.5290	2.0858	2.0858	3.2476	3.2519	2.6908	3.2476	3.2519	2.6908
C2	1.3225		2.6450	1.5208	3.7396	1.1032	3.3131	2.1752	2.1760	2.1804	4.4567	4.4638	3.6383
C3	1.3225	2.6450		3.7396	1.5208	3.3131	1.1032	4.4567	4.4638	3.6383	2.1752	2.1760	2.1804
C4	2.5290	1.5208	3.7396		4.7490	2.2387	4.3455	1.1081	1.1081	1.1037	5.6392	5.2417	4.5538
C5	2.5290	3.7396	1.5208	4.7490		4.3455	2.2387	5.6392	5.2417	4.5538	1.1081	1.1081	1.1037
H6	2.0858	1.1032	3.3131	2.2387	4.3455		3.9370	2.6015	2.6000	3.1431	4.8689	5.2193	4.1852
H7	2.0858	3.3131	1.1032	4.3455	2.2387	3.9370		4.8689	5.2193	4.1852	2.6015	2.6000	3.1431
H8	3.2476	2.1752	4.4567	1.1081	5.6392	2.6015	4.8689		1.7807	1.7946	6.4765	6.1312	5.5543
H9	3.2519	2.1760	4.4638	1.1081	5.2417	2.6000	5.2193	1.7807		1.7949	6.1312	5.7661	4.8187
H10	2.6908	2.1804	3.6383	1.1037	4.5538	3.1431	4.1852	1.7946	1.7949		5.5543	4.8187	4.4309
H11	3.2476	4.4567	2.1752	5.6392	1.1081	4.8689	2.6015	6.4765	6.1312	5.5543		1.7807	1.7946
H12	3.2519	4.4638	2.1760	5.2417	1.1081	5.2193	2.6000	6.1312	5.7661	4.8187	1.7807		1.7949
H13	2.6908	3.6383	2.1804	4.5538	1.1037	4.1852	3.1431	5.5543	4.8187	4.4309	1.7946	1.7949

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	125.470	C1	C2	H6	118.324
C1	C3	C5	125.470	C1	C3	H7	118.324
C2	C1	C3	179.828	C2	C4	H8	110.687
C2	C4	H9	110.753	C2	C4	H10	111.369
C3	C5	H11	110.687	C3	C5	H12	110.753
C3	C5	H13	111.369	C4	C2	H6	116.206
C5	C3	H7	116.206	H8	C4	H9	106.931
H8	C4	H10	108.459	H9	C4	H10	108.496
H11	C5	H12	106.931	H11	C5	H13	108.459
H12	C5	H13	108.496

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

using model chemistry: BLYP/aug-cc-pVDZ

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	-0.698
2	C	1.280
3	C	1.280
4	C	0.845
5	C	0.845
6	H	-0.798
7	H	-0.798
8	H	-0.269
9	H	-0.261
10	H	-0.449
11	H	-0.269
12	H	-0.261
13	H	-0.449

	x	y	z
x	8.365	-1.370	0.000
y	-1.370	16.034	0.000
z	0.000	0.000	8.200

<r²>	176.631
(<r²>)^1/2	13.290

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

using model chemistry: BLYP/aug-cc-pVDZ

States and conformations

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