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	hartrees
Energy at 0K	-194.509710
Energy at 298.15K	-194.517237
HF Energy	-193.933416
Nuclear repulsion energy	157.070336

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3340	3092	5.08
2	A	3262	3020	4.02
3	A	3259	3017	11.86
4	A	3242	3001	32.28
5	A	3237	2997	34.51
6	A	3172	2936	21.37
7	A	3162	2927	18.64
8	A	3141	2908	39.09
9	A	2166	2006	26.23
10	A	1597	1478	3.94
11	A	1590	1472	6.38
12	A	1587	1469	0.47
13	A	1572	1456	1.98
14	A	1516	1403	4.33
15	A	1461	1353	15.91
16	A	1438	1331	0.16
17	A	1362	1261	0.10
18	A	1216	1126	0.79
19	A	1177	1090	2.81
20	A	1156	1070	3.67
21	A	1088	1007	0.18
22	A	1050	972	0.39
23	A	962	891	14.02
24	A	944	874	56.92
25	A	900	833	1.36
26	A	835	773	2.94
27	A	668	619	2.77
28	A	555	514	3.87
29	A	382	354	2.53
30	A	356	330	5.55
31	A	271	251	0.01
32	A	161	149	0.20
33	A	99	91	0.18

Atom	x (Å)	y (Å)	z (Å)
C1	1.376	0.501	-0.000
C2	1.496	-1.016	0.000
C3	-0.043	1.014	0.000
C4	-1.116	0.272	-0.001
C5	-2.192	-0.464	0.000
H6	1.890	0.914	-0.871
H7	1.891	0.914	0.870
H8	1.019	-1.445	0.880
H9	2.543	-1.316	-0.001
H10	1.018	-1.446	-0.879
H11	-0.169	2.092	0.001
H12	-2.657	-0.782	0.923
H13	-2.659	-0.781	-0.922

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5219	1.5085	2.5016	3.6955	1.0928	1.0928	2.1660	2.1603	2.1660	2.2170	4.3316	4.3330
C2	1.5219		2.5474	2.9116	3.7286	2.1537	2.1538	1.0889	1.0892	1.0889	3.5254	4.2609	4.2625
C3	1.5085	2.5474		1.3041	2.6078	2.1234	2.1235	2.8198	3.4812	2.8197	1.0848	3.3031	3.3044
C4	2.5016	2.9116	1.3041		1.3037	3.1946	3.1957	2.8777	3.9882	2.8763	2.0509	2.0835	2.0836
C5	3.6955	3.7286	2.6078	1.3037		4.3956	4.3963	3.4708	4.8106	3.4696	3.2588	1.0814	1.0814
H6	1.0928	2.1537	2.1234	3.1946	4.3956		1.7418	3.0646	2.4815	2.5158	2.5281	5.1746	4.8556
H7	1.0928	2.1538	2.1235	3.1957	4.3963	1.7418		2.5157	2.4817	3.0647	2.5275	4.8549	5.1764
H8	2.1660	1.0889	2.8198	2.8777	3.4708	3.0646	2.5157		1.7645	1.7586	3.8333	3.7360	4.1492
H9	2.1603	1.0892	3.4812	3.9882	4.8106	2.4815	2.4817	1.7645		1.7645	4.3555	5.3084	5.3099
H10	2.1660	1.0889	2.8197	2.8763	3.4696	2.5158	3.0647	1.7586	1.7645		3.8337	4.1465	3.7369
H11	2.2170	3.5254	1.0848	2.0509	3.2588	2.5281	2.5275	3.8333	4.3555	3.8337		3.9110	3.9124
H12	4.3316	4.2609	3.3031	2.0835	1.0814	5.1746	4.8549	3.7360	5.3084	4.1465	3.9110		1.8445
H13	4.3330	4.2625	3.3044	2.0836	1.0814	4.8556	5.1764	4.1492	5.3099	3.7369	3.9124	1.8445

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H8	111.026	C1	C2	H9	110.556
C1	C2	H10	111.030	C1	C3	C4	125.441
C1	C3	H11	116.552	C2	C1	C3	114.406
C2	C1	H6	109.819	C2	C1	H7	109.824
C3	C1	H6	108.370	C3	C1	H7	108.371
C3	C4	C5	179.662	C4	C3	H11	118.006
C4	C5	H12	121.469	C4	C5	H13	121.485
H6	C1	H7	105.671	H8	C2	H9	108.205
H8	C2	H10	107.700	H9	C2	H10	108.204
H12	C5	H13	117.046

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

using model chemistry: CISD/6-31G*

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

using model chemistry: CISD/6-31G*

States and conformations

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