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	hartrees
Energy at 0K	-194.659763
Energy at 298.15K	-194.667220
HF Energy	-193.945630
Nuclear repulsion energy	154.615744

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	3248	3101
2	A	3166	3022
3	A	3153	3011
4	A	3030	2893
5	A	1712	1635
6	A	1523	1454
7	A	1477	1410
8	A	1333	1273
9	A	1282	1224
10	A	1100	1050
11	A	1015	969
12	A	928	886
13	A	911	870
14	A	676	645
15	A	373	356
16	A	300	286
17	A	82	78
18	A	3248	3101
19	A	3165	3022
20	A	3153	3011
21	A	3077	2938
22	A	1704	1627
23	A	1482	1415
24	A	1345	1284
25	A	1322	1263
26	A	1193	1140
27	A	1016	970
28	A	986	942
29	A	911	870
30	A	909	868
31	A	604	577
32	A	454	433
33	A	93	89

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.675
C2	0.000	1.248	-0.175
C3	0.000	-1.248	-0.175
C4	0.984	2.163	-0.184
C5	-0.984	-2.163	-0.184
H6	-0.886	-0.010	1.330
H7	0.886	0.010	1.330
H8	-0.864	1.377	-0.833
H9	0.864	-1.377	-0.833
H10	0.943	3.043	-0.825
H11	-0.943	-3.043	-0.825
H12	1.863	2.063	0.454
H13	-1.863	-2.063	0.454

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5102	1.5102	2.5269	2.5269	1.1020	1.1020	2.2175	2.2175	3.5212	3.5212	2.7883	2.7883
C2	1.5102		2.4961	1.3436	3.5503	2.1528	2.1407	1.0938	2.8409	2.1292	4.4412	2.1282	3.8509
C3	1.5102	2.4961		3.5503	1.3436	2.1407	2.1528	2.8409	1.0938	4.4412	2.1292	3.8509	2.1282
C4	2.5269	1.3436	3.5503		4.7527	3.2425	2.6337	2.1104	3.6012	1.0890	5.5882	1.0907	5.1352
C5	2.5269	3.5503	1.3436	4.7527		2.6337	3.2425	3.6012	2.1104	5.5882	1.0890	5.1352	1.0907
H6	1.1020	2.1528	2.1407	3.2425	2.6337		1.7728	2.5697	3.1001	4.1609	3.7205	3.5530	2.4360
H7	1.1020	2.1407	2.1528	2.6337	3.2425	1.7728		3.1001	2.5697	3.7205	4.1609	2.4360	3.5530
H8	2.2175	1.0938	2.8409	2.1104	3.6012	2.5697	3.1001		3.2517	2.4582	4.4207	3.0924	3.8063
H9	2.2175	2.8409	1.0938	3.6012	2.1104	3.1001	2.5697	3.2517		4.4207	2.4582	3.8063	3.0924
H10	3.5212	2.1292	4.4412	1.0890	5.5882	4.1609	3.7205	2.4582	4.4207		6.3716	1.8547	5.9650
H11	3.5212	4.4412	2.1292	5.5882	1.0890	3.7205	4.1609	4.4207	2.4582	6.3716		5.9650	1.8547
H12	2.7883	2.1282	3.8509	1.0907	5.1352	3.5530	2.4360	3.0924	3.8063	1.8547	5.9650		5.5591
H13	2.7883	3.8509	2.1282	5.1352	1.0907	2.4360	3.5530	3.8063	3.0924	5.9650	1.8547	5.5591

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	124.519	C1	C2	H8	115.852
C1	C3	C5	124.519	C1	C3	H9	115.852
C2	C1	C3	111.466	C2	C1	H6	110.020
C2	C1	H7	109.070	C2	C4	H10	121.810
C2	C4	H12	121.572	C3	C1	H6	109.070
C3	C1	H7	110.020	C3	C5	H11	121.810
C3	C5	H13	121.572	C4	C2	H8	119.617
C5	C3	H9	119.617	H6	C1	H7	107.094
H10	C4	H12	116.618	H11	C5	H13	116.618

All results from a given calculation for C₅H₈ (1,4-Pentadiene)

using model chemistry: MP4/6-31G*

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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Number	Element	Mulliken
1	C	-0.385
2	C	-0.123
3	C	-0.123
4	C	-0.399
5	C	-0.399
6	H	0.179
7	H	0.179
8	H	0.187
9	H	0.187
10	H	0.177
11	H	0.177
12	H	0.171
13	H	0.171

<r²>	159.159
(<r²>)^1/2	12.616

All results from a given calculation for C5H8 (1,4-Pentadiene)

using model chemistry: MP4/6-31G*

States and conformations

All results from a given calculation for C₅H₈ (1,4-Pentadiene)