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	hartrees
Energy at 0K	-195.018513
Energy at 298.15K	-195.025671
Nuclear repulsion energy	155.270355

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3132	3114	2.65
2	A	3061	3044	25.04
3	A	3056	3038	22.87
4	A	3052	3034	6.75
5	A	3049	3031	6.63
6	A	2976	2959	19.31
7	A	2969	2952	16.91
8	A	2942	2925	36.18
9	A	2019	2008	28.13
10	A	1429	1420	7.00
11	A	1419	1410	0.77
12	A	1414	1406	6.94
13	A	1396	1388	4.56
14	A	1350	1343	3.47
15	A	1309	1301	14.20
16	A	1292	1284	1.23
17	A	1232	1225	0.01
18	A	1122	1116	2.70
19	A	1054	1048	1.83
20	A	1049	1043	2.05
21	A	974	968	0.73
22	A	969	963	0.02
23	A	858	853	12.63
24	A	845	840	7.16
25	A	812	807	44.70
26	A	761	757	3.74
27	A	617	614	1.87
28	A	502	499	4.68
29	A	347	345	2.90
30	A	325	323	5.13
31	A	246	245	0.09
32	A	145	144	0.28
33	A	104	103	0.30

Atom	x (Å)	y (Å)	z (Å)
C1	1.385	0.502	0.000
C2	1.520	-1.020	-0.000
C3	-0.039	1.018	0.000
C4	-1.130	0.273	-0.001
C5	-2.222	-0.466	0.000
H6	1.910	0.934	-0.883
H7	1.910	0.934	0.883
H8	1.036	-1.465	0.892
H9	2.586	-1.323	-0.000
H10	1.036	-1.465	-0.893
H11	-0.166	2.117	0.001
H12	-2.699	-0.786	0.942
H13	-2.700	-0.787	-0.940

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5277	1.5147	2.5252	3.7348	1.1142	1.1142	2.1883	2.1850	2.1883	2.2387	4.3848	4.3861
C2	1.5277		2.5654	2.9481	3.7829	2.1789	2.1789	1.1090	1.1082	1.1090	3.5606	4.3292	4.3301
C3	1.5147	2.5654		1.3206	2.6392	2.1412	2.1411	2.8488	3.5172	2.8488	1.1062	3.3489	3.3502
C4	2.5252	2.9481	1.3206		1.3186	3.2330	3.2334	2.9166	4.0438	2.9161	2.0805	2.1148	2.1150
C5	3.7348	3.7829	2.6392	1.3186		4.4508	4.4506	3.5224	4.8838	3.5226	3.3009	1.1028	1.1028
H6	1.1142	2.1789	2.1412	3.2330	4.4508		1.7663	3.1100	2.5163	2.5531	2.5469	5.2467	4.9212
H7	1.1142	2.1789	2.1411	3.2334	4.4506	1.7663		2.5531	2.5164	3.1100	2.5467	4.9194	5.2476
H8	2.1883	1.1090	2.8488	2.9166	3.5224	3.1100	2.5531		1.7945	1.7854	3.8817	3.7962	4.2160
H9	2.1850	1.1082	3.5172	4.0438	4.8838	2.5163	2.5164	1.7945		1.7945	4.4051	5.3950	5.3959
H10	2.1883	1.1090	2.8488	2.9161	3.5226	2.5531	3.1100	1.7854	1.7945		3.8819	4.2159	3.7973
H11	2.2387	3.5606	1.1062	2.0805	3.3009	2.5469	2.5467	3.8817	4.4051	3.8819		3.9659	3.9675
H12	4.3848	4.3292	3.3489	2.1148	1.1028	5.2467	4.9194	3.7962	5.3950	4.2159	3.9659		1.8814
H13	4.3861	4.3301	3.3502	2.1150	1.1028	4.9212	5.2476	4.2160	5.3959	3.7973	3.9675	1.8814

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H8	111.193	C1	C2	H9	110.975
C1	C2	H10	111.192	C1	C3	C4	125.767
C1	C3	H11	116.474	C2	C1	C3	114.965
C2	C1	H6	110.143	C2	C1	H7	110.144
C3	C1	H6	108.107	C3	C1	H7	108.102
C3	C4	C5	179.710	C4	C3	H11	117.758
C4	C5	H12	121.451	C4	C5	H13	121.467
H6	C1	H7	104.868	H8	C2	H9	108.059
H8	C2	H10	107.202	H9	C2	H10	108.059
H12	C5	H13	117.081

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

using model chemistry: PBEPBE/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	-0.048
2	C	-0.055
3	C	-0.207
4	C	0.094
5	C	-0.112
6	H	0.041
7	H	0.041
8	H	0.041
9	H	0.028
10	H	0.041
11	H	0.025
12	H	0.056
13	H	0.055

	x	y	z
x	11.884	2.334	0.000
y	2.334	8.032	0.000
z	0.000	0.000	5.963

<r²>	147.013
(<r²>)^1/2	12.125

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

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

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