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	hartrees
Energy at 0K	-194.319663
Energy at 298.15K	-194.326977
HF Energy	-193.888976
Nuclear repulsion energy	152.372687

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3249	3136	29.00
2	A	3149	3040	7.61
3	A	3131	3022	7.18
4	A	3018	2913	32.91
5	A	1655	1598	0.37
6	A	1512	1460	10.40
7	A	1478	1426	0.06
8	A	1326	1280	0.01
9	A	1277	1232	0.07
10	A	1084	1047	0.62
11	A	991	957	33.02
12	A	905	874	8.69
13	A	870	840	49.20
14	A	656	633	12.99
15	A	366	353	0.48
16	A	288	278	0.51
17	A	76	73	0.02
18	A	3249	3136	36.92
19	A	3148	3039	17.33
20	A	3131	3022	38.85
21	A	3078	2971	20.91
22	A	1647	1590	17.66
23	A	1479	1427	4.54
24	A	1344	1298	0.64
25	A	1326	1280	0.88
26	A	1184	1143	2.21
27	A	997	962	30.61
28	A	967	933	6.81
29	A	909	877	6.91
30	A	869	839	52.95
31	A	577	557	15.71
32	A	440	425	1.59
33	A	73	71	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.683
C2	0.000	1.270	-0.183
C3	0.000	-1.270	-0.183
C4	0.997	2.207	-0.180
C5	-0.997	-2.207	-0.180
H6	-0.895	-0.009	1.336
H7	0.895	0.009	1.336
H8	-0.863	1.398	-0.851
H9	0.863	-1.398	-0.851
H10	0.955	3.090	-0.824
H11	-0.955	-3.090	-0.824
H12	1.873	2.105	0.469
H13	-1.873	-2.105	0.469

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5367	1.5367	2.5708	2.5708	1.1079	1.1079	2.2478	2.2478	3.5682	3.5682	2.8257	2.8257
C2	1.5367		2.5397	1.3681	3.6170	2.1777	2.1671	1.0991	2.8829	2.1534	4.5094	2.1518	3.9145
C3	1.5367	2.5397		3.6170	1.3681	2.1671	2.1777	2.8829	1.0991	4.5094	2.1534	3.9145	2.1518
C4	2.5708	1.3681	3.6170		4.8434	3.2843	2.6721	2.1359	3.6700	1.0938	5.6821	1.0954	5.2202
C5	2.5708	3.6170	1.3681	4.8434		2.6721	3.2843	3.6700	2.1359	5.6821	1.0938	5.2202	1.0954
H6	1.1079	2.1777	2.1671	3.2843	2.6721		1.7896	2.6009	3.1309	4.2062	3.7634	3.5889	2.4700
H7	1.1079	2.1671	2.1777	2.6721	3.2843	1.7896		3.1309	2.6009	3.7634	4.2062	2.4700	3.5889
H8	2.2478	1.0991	2.8829	2.1359	3.6700	2.6009	3.1309		3.2867	2.4835	4.4899	3.1189	3.8779
H9	2.2478	2.8829	1.0991	3.6700	2.1359	3.1309	2.6009	3.2867		4.4899	2.4835	3.8779	3.1189
H10	3.5682	2.1534	4.5094	1.0938	5.6821	4.2062	3.7634	2.4835	4.4899		6.4691	1.8671	6.0549
H11	3.5682	4.5094	2.1534	5.6821	1.0938	3.7634	4.2062	4.4899	2.4835	6.4691		6.0549	1.8671
H12	2.8257	2.1518	3.9145	1.0954	5.2202	3.5889	2.4700	3.1189	3.8779	1.8671	6.0549		5.6353
H13	2.8257	3.9145	2.1518	5.2202	1.0954	2.4700	3.5889	3.8779	3.1189	6.0549	1.8671	5.6353

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	124.407	C1	C2	H8	116.046
C1	C3	C5	124.407	C1	C3	H9	116.046
C2	C1	C3	111.454	C2	C1	H6	109.805
C2	C1	H7	108.983	C2	C4	H10	121.618
C2	C4	H12	121.336	C3	C1	H6	108.983
C3	C1	H7	109.805	C3	C5	H11	121.618
C3	C5	H13	121.336	C4	C2	H8	119.539
C5	C3	H9	119.539	H6	C1	H7	107.735
H10	C4	H12	117.046	H11	C5	H13	117.046

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

using model chemistry: MP2/SDD

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	-0.446
2	C	-0.023
3	C	-0.023
4	C	-0.495
5	C	-0.495
6	H	0.177
7	H	0.177
8	H	0.195
9	H	0.195
10	H	0.190
11	H	0.190
12	H	0.181
13	H	0.181

	x	y	z
x	7.654	2.827	0.000
y	2.827	9.255	0.000
z	0.000	0.000	5.414

<r²>	164.351
(<r²>)^1/2	12.820

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

using model chemistry: MP2/SDD

States and conformations

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