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	hartrees
Energy at 0K	-195.133606
Energy at 298.15K	-195.126393
HF Energy	-195.306826
Nuclear repulsion energy	156.507487

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3194	3082	4.03
2	A	3125	3016	5.67
3	A	3119	3010	11.77
4	A	3112	3003	29.92
5	A	3112	3003	28.13
6	A	3041	2935	19.13
7	A	3028	2922	19.51
8	A	3006	2901	36.34
9	A	2075	2002	25.38
10	A	1502	1450	4.20
11	A	1494	1442	5.36
12	A	1494	1442	1.36
13	A	1475	1424	1.84
14	A	1416	1367	2.92
15	A	1378	1330	17.07
16	A	1341	1294	2.25
17	A	1286	1241	0.07
18	A	1157	1117	1.15
19	A	1104	1065	2.14
20	A	1088	1050	2.69
21	A	1026	991	0.25
22	A	999	964	0.28
23	A	910	879	10.84
24	A	877	846	44.85
25	A	849	819	2.01
26	A	791	763	2.30
27	A	640	618	2.46
28	A	530	511	3.35
29	A	363	350	2.44
30	A	347	335	4.59
31	A	245	237	0.07
32	A	153	147	0.18
33	A	103	99	0.17

Atom	x (Å)	y (Å)	z (Å)
C1	1.373	0.508	0.000
C2	1.519	-1.013	-0.000
C3	-0.054	1.010	-0.000
C4	-1.125	0.267	-0.001
C5	-2.200	-0.469	0.000
H6	1.889	0.934	-0.872
H7	1.888	0.934	0.873
H8	1.045	-1.454	0.882
H9	2.574	-1.301	0.000
H10	1.045	-1.453	-0.883
H11	-0.180	2.093	0.000
H12	-2.671	-0.790	0.926
H13	-2.673	-0.791	-0.924

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5279	1.5129	2.5101	3.7044	1.0991	1.0991	2.1759	2.1718	2.1759	2.2193	4.3472	4.3490
C2	1.5279		2.5622	2.9375	3.7585	2.1649	2.1649	1.0942	1.0940	1.0942	3.5401	4.2968	4.2983
C3	1.5129	2.5622		1.3035	2.6060	2.1308	2.1307	2.8380	3.4999	2.8380	1.0903	3.3083	3.3098
C4	2.5101	2.9375	1.3035		1.3025	3.2072	3.2074	2.9066	4.0181	2.9064	2.0557	2.0894	2.0896
C5	3.7044	3.7585	2.6060	1.3025		4.4096	4.4090	3.5035	4.8462	3.5042	3.2619	1.0870	1.0870
H6	1.0991	2.1649	2.1308	3.2072	4.4096		1.7458	3.0807	2.4956	2.5319	2.5269	5.1956	4.8770
H7	1.0991	2.1649	2.1307	3.2074	4.4090	1.7458		2.5319	2.4956	3.0807	2.5267	4.8740	5.1966
H8	2.1759	1.0942	2.8380	2.9066	3.5035	3.0807	2.5319		1.7721	1.7643	3.8543	3.7747	4.1857
H9	2.1718	1.0940	3.4999	4.0181	4.8462	2.4956	2.4956	1.7721		1.7721	4.3713	5.3507	5.3524
H10	2.1759	1.0942	2.8380	2.9064	3.5042	2.5319	3.0807	1.7643	1.7721		3.8545	4.1856	3.7770
H11	2.2193	3.5401	1.0903	2.0557	3.2619	2.5269	2.5267	3.8543	4.3713	3.8545		3.9203	3.9220
H12	4.3472	4.2968	3.3083	2.0894	1.0870	5.1956	4.8740	3.7747	5.3507	4.1856	3.9203		1.8496
H13	4.3490	4.2983	3.3098	2.0896	1.0870	4.8770	5.1966	4.1857	5.3524	3.7770	3.9220	1.8496

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H8	111.126	C1	C2	H9	110.606
C1	C2	H10	111.126	C1	C3	C4	125.951
C1	C3	H11	116.015	C2	C1	C3	114.743
C2	C1	H6	109.889	C2	C1	H7	109.888
C3	C1	H6	108.242	C3	C1	H7	108.234
C3	C4	C5	179.774	C4	C3	H11	118.033
C4	C5	H12	121.564	C4	C5	H13	121.586
H6	C1	H7	105.412	H8	C2	H9	108.146
H8	C2	H10	107.557	H9	C2	H10	108.147
H12	C5	H13	116.848

All results from a given calculation for C₅H₈ (1,2-Pentadiene)

using model chemistry: G4

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	-0.197
2	C	-0.381
3	C	-0.294
4	C	0.426
5	C	-0.501
6	H	0.111
7	H	0.111
8	H	0.123
9	H	0.110
10	H	0.123
11	H	0.110
12	H	0.130
13	H	0.130

	x	y	z	Total
	0.418	0.082	0.001	0.426
CHELPG
AIM
ESP

<r²>	145.007
(<r²>)^1/2	12.042

All results from a given calculation for C5H8 (1,2-Pentadiene)

using model chemistry: G4

States and conformations

All results from a given calculation for C₅H₈ (1,2-Pentadiene)