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	hartrees
Energy at 0K	-195.187723
Energy at 298.15K	-195.195116
HF Energy	-195.187723
Nuclear repulsion energy	154.466058

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3181	3126	20.58
2	A	3098	3045	4.24
3	A	3089	3036	6.95
4	A	2966	2915	27.16
5	A	1672	1643	1.24
6	A	1450	1425	6.28
7	A	1421	1396	0.01
8	A	1293	1271	0.33
9	A	1236	1215	0.01
10	A	1060	1041	2.73
11	A	997	980	15.19
12	A	904	889	39.99
13	A	894	879	11.24
14	A	664	652	13.08
15	A	367	360	0.43
16	A	297	292	0.14
17	A	79	78	0.04
18	B	3181	3126	26.27
19	B	3097	3044	11.89
20	B	3089	3036	39.66
21	B	3013	2961	15.75
22	B	1656	1627	34.03
23	B	1422	1398	2.35
24	B	1302	1279	0.35
25	B	1274	1252	5.47
26	B	1145	1125	3.49
27	B	999	981	20.26
28	B	946	930	2.83
29	B	903	887	43.89
30	B	879	864	10.40
31	B	595	585	14.36
32	B	448	441	3.17
33	B	95	94	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.680
C2	0.000	1.252	-0.169
C3	0.000	-1.252	-0.169
C4	0.982	2.167	-0.191
C5	-0.982	-2.167	-0.191
H6	-0.888	-0.008	1.333
H7	0.888	0.008	1.333
H8	-0.870	1.379	-0.820
H9	0.870	-1.379	-0.820
H10	0.931	3.046	-0.833
H11	-0.931	-3.046	-0.833
H12	1.869	2.065	0.440
H13	-1.869	-2.065	0.440

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5125	1.5125	2.5332	2.5332	1.1023	1.1023	2.2157	2.2157	3.5261	3.5261	2.7955	2.7955
C2	1.5125		2.5035	1.3426	3.5567	2.1524	2.1428	1.0943	2.8466	2.1277	4.4471	2.1270	3.8555
C3	1.5125	2.5035		3.5567	1.3426	2.1428	2.1524	2.8466	1.0943	4.4471	2.1277	3.8555	2.1270
C4	2.5332	1.3426	3.5567		4.7578	3.2480	2.6437	2.1093	3.6029	1.0902	5.5896	1.0921	5.1414
C5	2.5332	3.5567	1.3426	4.7578		2.6437	3.2480	3.6029	2.1093	5.5896	1.0902	5.1414	1.0921
H6	1.1023	2.1524	2.1428	3.2480	2.6437		1.7756	2.5616	3.0995	4.1629	3.7311	3.5630	2.4478
H7	1.1023	2.1428	2.1524	2.6437	3.2480	1.7756		3.0995	2.5616	3.7311	4.1629	2.4478	3.5630
H8	2.2157	1.0943	2.8466	2.1093	3.6029	2.5616	3.0995		3.2618	2.4544	4.4254	3.0919	3.8010
H9	2.2157	2.8466	1.0943	3.6029	2.1093	3.0995	2.5616	3.2618		4.4254	2.4544	3.8010	3.0919
H10	3.5261	2.1277	4.4471	1.0902	5.5896	4.1629	3.7311	2.4544	4.4254		6.3700	1.8600	5.9652
H11	3.5261	4.4471	2.1277	5.5896	1.0902	3.7311	4.1629	4.4254	2.4544	6.3700		5.9652	1.8600
H12	2.7955	2.1270	3.8555	1.0921	5.1414	3.5630	2.4478	3.0919	3.8010	1.8600	5.9652		5.5703
H13	2.7955	3.8555	2.1270	5.1414	1.0921	2.4478	3.5630	3.8010	3.0919	5.9652	1.8600	5.5703

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	125.011	C1	C2	H8	115.396
C1	C3	C5	125.011	C1	C3	H9	115.396
C2	C1	C3	111.947	C2	C1	H6	109.762
C2	C1	H7	109.030	C2	C4	H10	121.757
C2	C4	H12	121.563	C3	C1	H6	109.030
C3	C1	H7	109.762	C3	C5	H11	121.757
C3	C5	H13	121.563	C4	C2	H8	119.581
C5	C3	H9	119.581	H6	C1	H7	107.195
H10	C4	H12	116.680	H11	C5	H13	116.680

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

using model chemistry: B97D3/6-31+G**

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	-0.371
2	C	0.076
3	C	0.076
4	C	-0.459
5	C	-0.459
6	H	0.153
7	H	0.153
8	H	0.139
9	H	0.139
10	H	0.143
11	H	0.143
12	H	0.135
13	H	0.135

	x	y	z
x	9.560	2.971	0.000
y	2.971	12.045	0.000
z	0.000	0.000	7.372

<r²>	159.854
(<r²>)^1/2	12.643

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

using model chemistry: B97D3/6-31+G**

States and conformations

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