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	hartrees
Energy at 0K	-195.268814
Energy at 298.15K	-195.276364
Nuclear repulsion energy	155.161051

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3258	3122	12.66
2	A	3176	3043	4.30
3	A	3159	3027	2.80
4	A	3043	2916	18.60
5	A	1731	1659	1.23
6	A	1454	1394	6.00
7	A	1433	1373	1.25
8	A	1315	1260	0.19
9	A	1255	1203	0.09
10	A	1085	1040	3.45
11	A	1023	981	11.21
12	A	958	918	44.26
13	A	917	879	3.01
14	A	685	657	11.89
15	A	373	358	0.55
16	A	297	285	0.16
17	A	89	86	0.01
18	A	3258	3122	15.62
19	A	3175	3042	9.85
20	A	3159	3027	20.99
21	A	3095	2966	11.75
22	A	1717	1645	34.18
23	A	1444	1384	5.07
24	A	1322	1267	0.40
25	A	1286	1233	3.04
26	A	1171	1122	4.25
27	A	1027	984	16.26
28	A	980	939	3.38
29	A	957	917	42.91
30	A	888	851	9.28
31	A	614	588	12.81
32	A	451	432	3.43
33	A	103	99	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.665
C2	0.000	1.246	-0.177
C3	0.000	-1.246	-0.177
C4	0.961	2.170	-0.176
C5	-0.961	-2.170	-0.176
H6	-0.887	-0.008	1.316
H7	0.887	0.008	1.316
H8	-0.860	1.369	-0.841
H9	0.860	-1.369	-0.841
H10	0.905	3.051	-0.815
H11	-0.905	-3.051	-0.815
H12	1.838	2.081	0.467
H13	-1.838	-2.081	0.467

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5033	1.5033	2.5180	2.5180	1.1005	1.1005	2.2091	2.2091	3.5095	3.5095	2.7833	2.7833
C2	1.5033		2.4912	1.3335	3.5484	2.1417	2.1325	1.0935	2.8315	2.1178	4.4368	2.1189	3.8547
C3	1.5033	2.4912		3.5484	1.3335	2.1325	2.1417	2.8315	1.0935	4.4368	2.1178	3.8547	2.1189
C4	2.5180	1.3335	3.5484		4.7469	3.2228	2.6283	2.0975	3.6026	1.0893	5.5811	1.0912	5.1303
C5	2.5180	3.5484	1.3335	4.7469		2.6283	3.2228	3.6026	2.0975	5.5811	1.0893	5.1303	1.0912
H6	1.1005	2.1417	2.1325	3.2228	2.6283		1.7743	2.5589	3.0914	4.1364	3.7149	3.5367	2.4334
H7	1.1005	2.1325	2.1417	2.6283	3.2228	1.7743		3.0914	2.5589	3.7149	4.1364	2.4334	3.5367
H8	2.2091	1.0935	2.8315	2.0975	3.6026	2.5589	3.0914		3.2340	2.4382	4.4201	3.0814	3.8171
H9	2.2091	2.8315	1.0935	3.6026	2.0975	3.0914	2.5589	3.2340		4.4201	2.4382	3.8171	3.0814
H10	3.5095	2.1178	4.4368	1.0893	5.5811	4.1364	3.7149	2.4382	4.4201		6.3642	1.8585	5.9585
H11	3.5095	4.4368	2.1178	5.5811	1.0893	3.7149	4.1364	4.4201	2.4382	6.3642		5.9585	1.8585
H12	2.7833	2.1189	3.8547	1.0912	5.1303	3.5367	2.4334	3.0814	3.8171	1.8585	5.9585		5.5525
H13	2.7833	3.8547	2.1189	5.1303	1.0912	2.4334	3.5367	3.8171	3.0814	5.9585	1.8585	5.5525

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	125.047	C1	C2	H8	115.685
C1	C3	C5	125.047	C1	C3	H9	115.685
C2	C1	C3	111.912	C2	C1	H6	109.710
C2	C1	H7	108.986	C2	C4	H10	121.556
C2	C4	H12	121.504	C3	C1	H6	108.986
C3	C1	H7	109.710	C3	C5	H11	121.556
C3	C5	H13	121.504	C4	C2	H8	119.262
C5	C3	H9	119.262	H6	C1	H7	107.433
H10	C4	H12	116.939	H11	C5	H13	116.939

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

using model chemistry: mPW1PW91/aug-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	0.594
2	C	1.013
3	C	1.013
4	C	0.192
5	C	0.192
6	H	-0.175
7	H	-0.175
8	H	-0.531
9	H	-0.531
10	H	-0.379
11	H	-0.379
12	H	-0.417
13	H	-0.417

	x	y	z
x	9.577	2.685	0.000
y	2.685	12.128	0.000
z	0.000	0.000	7.767

<r²>	158.745
(<r²>)^1/2	12.599

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

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