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	hartrees
Energy at 0K	-194.843764
Energy at 298.15K	-194.851326
HF Energy	-194.019578
Nuclear repulsion energy	155.870094

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3277	3111	8.82
2	A	3189	3028	2.88
3	A	3176	3015	2.71
4	A	3064	2909	16.76
5	A	1701	1615	0.74
6	A	1483	1409	6.53
7	A	1456	1383	0.10
8	A	1320	1254	0.13
9	A	1269	1205	0.08
10	A	1087	1032	3.46
11	A	1033	981	13.28
12	A	944	896	37.72
13	A	925	878	2.58
14	A	689	654	10.75
15	A	370	351	0.49
16	A	303	288	0.13
17	A	88	83	0.02
18	A	3277	3111	11.35
19	A	3189	3028	7.49
20	A	3176	3015	15.12
21	A	3119	2961	10.11
22	A	1690	1604	17.70
23	A	1461	1387	4.38
24	A	1328	1261	0.36
25	A	1299	1234	2.36
26	A	1181	1122	3.03
27	A	1036	984	18.05
28	A	984	934	2.25
29	A	943	895	35.71
30	A	898	853	6.60
31	A	619	588	11.76
32	A	452	429	2.67
33	A	103	98	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.685
C2	0.000	1.237	-0.165
C3	0.000	-1.237	-0.165
C4	0.992	2.129	-0.196
C5	-0.992	-2.129	-0.196
H6	-0.882	-0.013	1.329
H7	0.882	0.013	1.329
H8	-0.864	1.378	-0.806
H9	0.864	-1.378	-0.806
H10	0.949	2.996	-0.840
H11	-0.949	-2.996	-0.840
H12	1.868	2.010	0.428
H13	-1.868	-2.010	0.428

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5007	1.5007	2.5087	2.5087	1.0922	1.0922	2.2062	2.2062	3.4927	3.4927	2.7559	2.7559
C2	1.5007		2.4738	1.3345	3.5095	2.1383	2.1234	1.0847	2.8275	2.1092	4.3898	2.1066	3.7925
C3	1.5007	2.4738		3.5095	1.3345	2.1234	2.1383	2.8275	1.0847	4.3898	2.1092	3.7925	2.1066
C4	2.5087	1.3345	3.5095		4.6980	3.2287	2.6112	2.0926	3.5625	1.0802	5.5178	1.0821	5.0696
C5	2.5087	3.5095	1.3345	4.6980		2.6112	3.2287	3.5625	2.0926	5.5178	1.0802	5.0696	1.0821
H6	1.0922	2.1383	2.1234	3.2287	2.6112		1.7638	2.5481	3.0772	4.1360	3.6887	3.5305	2.4029
H7	1.0922	2.1234	2.1383	2.6112	3.2287	1.7638		3.0772	2.5481	3.6887	4.1360	2.4029	3.5305
H8	2.2062	1.0847	2.8275	2.0926	3.5625	2.5481	3.0772		3.2530	2.4296	4.3748	3.0631	3.7430
H9	2.2062	2.8275	1.0847	3.5625	2.0926	3.0772	2.5481	3.2530		4.3748	2.4296	3.7430	3.0631
H10	3.4927	2.1092	4.3898	1.0802	5.5178	4.1360	3.6887	2.4296	4.3748		6.2847	1.8501	5.8820
H11	3.4927	4.3898	2.1092	5.5178	1.0802	3.6887	4.1360	4.3748	2.4296	6.2847		5.8820	1.8501
H12	2.7559	2.1066	3.7925	1.0821	5.0696	3.5305	2.4029	3.0631	3.7430	1.8501	5.8820		5.4879
H13	2.7559	3.7925	2.1066	5.0696	1.0821	2.4029	3.5305	3.7430	3.0631	5.8820	1.8501	5.4879

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	124.358	C1	C2	H8	116.217
C1	C3	C5	124.358	C1	C3	H9	116.217
C2	C1	C3	111.011	C2	C1	H6	110.107
C2	C1	H7	108.932	C2	C4	H10	121.377
C2	C4	H12	120.969	C3	C1	H6	108.932
C3	C1	H7	110.107	C3	C5	H11	121.377
C3	C5	H13	120.969	C4	C2	H8	119.407
C5	C3	H9	119.407	H6	C1	H7	107.692
H10	C4	H12	117.654	H11	C5	H13	117.654

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

using model chemistry: MP2/cc-pVTZ

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	-0.132
2	C	-0.127
3	C	-0.127
4	C	-0.345
5	C	-0.345
6	H	0.106
7	H	0.106
8	H	0.154
9	H	0.154
10	H	0.143
11	H	0.143
12	H	0.135
13	H	0.135

	x	y	z
x	8.712	2.616	0.000
y	2.616	10.523	0.000
z	0.000	0.000	6.630

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: MP2/cc-pVTZ

States and conformations

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