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	hartrees
Energy at 0K	-195.257783
Energy at 298.15K	-195.265103
Nuclear repulsion energy	156.430689

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3236	3101	1.88
2	A	3159	3027	6.94
3	A	3151	3019	7.21
4	A	3147	3016	28.83
5	A	3144	3013	27.39
6	A	3073	2945	13.65
7	A	3062	2934	20.30
8	A	3042	2915	36.90
9	A	2078	1991	43.83
10	A	1484	1422	9.26
11	A	1476	1415	0.55
12	A	1473	1411	8.76
13	A	1460	1399	5.05
14	A	1403	1345	5.41
15	A	1360	1303	12.15
16	A	1346	1290	1.59
17	A	1278	1225	0.14
18	A	1161	1113	2.56
19	A	1096	1050	3.12
20	A	1094	1048	2.73
21	A	1007	965	1.09
22	A	1001	960	0.74
23	A	903	865	15.47
24	A	881	844	51.02
25	A	867	831	4.78
26	A	784	751	2.81
27	A	635	608	4.67
28	A	527	505	3.79
29	A	357	342	4.58
30	A	319	306	8.70
31	A	249	238	0.06
32	A	150	143	0.53
33	A	108	104	0.34

Atom	x (Å)	y (Å)	z (Å)
C1	1.378	0.501	-0.001
C2	1.511	-1.013	0.000
C3	-0.041	1.010	0.001
C4	-1.122	0.269	-0.001
C5	-2.208	-0.463	0.000
H6	1.892	0.925	-0.877
H7	1.894	0.926	0.874
H8	1.035	-1.450	0.887
H9	2.567	-1.309	-0.001
H10	1.032	-1.452	-0.884
H11	-0.172	2.096	0.003
H12	-2.677	-0.780	0.932
H13	-2.680	-0.778	-0.931

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5201	1.5069	2.5101	3.7129	1.1012	1.1012	2.1711	2.1658	2.1712	2.2234	4.3538	4.3553
C2	1.5201		2.5495	2.9281	3.7591	2.1611	2.1611	1.0971	1.0966	1.0971	3.5351	4.2971	4.2997
C3	1.5069	2.5495		1.3104	2.6203	2.1246	2.1246	2.8275	3.4894	2.8272	1.0940	3.3201	3.3215
C4	2.5101	2.9281	1.3104		1.3100	3.2062	3.2081	2.8973	4.0118	2.8945	2.0592	2.0955	2.0957
C5	3.7129	3.7591	2.6203	1.3100		4.4163	4.4182	3.5035	4.8489	3.5004	3.2705	1.0906	1.0906
H6	1.1012	2.1611	2.1246	3.2062	4.4163		1.7517	3.0802	2.4924	2.5275	2.5306	5.2018	4.8792
H7	1.1012	2.1611	2.1246	3.2081	4.4182	1.7517		2.5271	2.4927	3.0803	2.5290	4.8799	5.2046
H8	2.1711	1.0971	2.8275	2.8973	3.5035	3.0802	2.5271		1.7764	1.7702	3.8489	3.7725	4.1900
H9	2.1658	1.0966	3.4894	4.0118	4.8489	2.4924	2.4927	1.7764		1.7764	4.3694	5.3529	5.3550
H10	2.1712	1.0971	2.8272	2.8945	3.5004	2.5275	3.0803	1.7702	1.7764		3.8498	4.1840	3.7727
H11	2.2234	3.5351	1.0940	2.0592	3.2705	2.5306	2.5290	3.8489	4.3694	3.8498		3.9262	3.9277
H12	4.3538	4.2971	3.3201	2.0955	1.0906	5.2018	4.8799	3.7725	5.3529	4.1840	3.9262		1.8631
H13	4.3553	4.2997	3.3215	2.0957	1.0906	4.8792	5.2046	4.1900	5.3550	3.7727	3.9277	1.8631

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H8	111.079	C1	C2	H9	110.681
C1	C2	H10	111.087	C1	C3	C4	125.845
C1	C3	H11	116.593	C2	C1	C3	114.757
C2	C1	H6	110.036	C2	C1	H7	110.040
C3	C1	H6	108.091	C3	C1	H7	108.093
C3	C4	C5	179.553	C4	C3	H11	117.562
C4	C5	H12	121.327	C4	C5	H13	121.340
H6	C1	H7	105.380	H8	C2	H9	108.150
H8	C2	H10	107.563	H9	C2	H10	108.149
H12	C5	H13	117.333

All results from a given calculation for C₅H₈ (1,2-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	0.435
2	C	0.431
3	C	0.909
4	C	-0.599
5	C	0.575
6	H	-0.122
7	H	-0.122
8	H	-0.058
9	H	-0.182
10	H	-0.058
11	H	-0.528
12	H	-0.340
13	H	-0.340

	x	y	z	Total
	0.505	0.049	0.001	0.508
CHELPG
AIM
ESP

<r²>	145.381
(<r²>)^1/2	12.057

All results from a given calculation for C5H8 (1,2-Pentadiene)

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₅H₈ (1,2-Pentadiene)