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	hartrees
Energy at 0K	-193.306658
Energy at 298.15K	-193.314006
HF Energy	-192.857692
Nuclear repulsion energy	155.795700

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3236	3088	4.79
2	A	3171	3027	25.60
3	A	3164	3020	13.98
4	A	3163	3019	11.43
5	A	3163	3019	12.07
6	A	3109	2968	13.33
7	A	3091	2950	14.74
8	A	3076	2936	22.72
9	A	2031	1938	9.83
10	A	1603	1530	4.21
11	A	1600	1527	6.13
12	A	1588	1516	0.37
13	A	1558	1487	1.13
14	A	1495	1427	5.50
15	A	1445	1379	8.34
16	A	1370	1307	4.19
17	A	1357	1295	0.00
18	A	1179	1125	0.46
19	A	1174	1120	2.06
20	A	1114	1063	3.09
21	A	1107	1057	0.24
22	A	1007	961	0.52
23	A	955	912	15.36
24	A	940	897	64.03
25	A	841	803	5.12
26	A	834	796	1.03
27	A	643	614	1.43
28	A	543	518	6.49
29	A	359	343	3.64
30	A	290	276	5.62
31	A	263	251	0.06
32	A	148	141	0.37
33	A	87	83	0.16

Atom	x (Å)	y (Å)	z (Å)
C1	1.403	0.501	-0.000
C2	1.468	-1.046	0.000
C3	-0.031	1.040	0.000
C4	-1.112	0.288	-0.001
C5	-2.197	-0.459	0.000
H6	1.925	0.892	-0.883
H7	1.924	0.892	0.883
H8	0.967	-1.448	0.887
H9	2.510	-1.384	0.000
H10	0.967	-1.448	-0.886
H11	-0.136	2.125	0.002
H12	-2.669	-0.785	0.924
H13	-2.671	-0.785	-0.923

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5483	1.5312	2.5237	3.7257	1.0982	1.0981	2.1844	2.1856	2.1844	2.2376	4.3683	4.3701
C2	1.5483		2.5685	2.9047	3.7120	2.1789	2.1787	1.0944	1.0952	1.0943	3.5540	4.2467	4.2487
C3	1.5312	2.5685		1.3171	2.6347	2.1506	2.1502	2.8228	3.5110	2.8231	1.0904	3.3379	3.3395
C4	2.5237	2.9047	1.3171		1.3176	3.2195	3.2199	2.8503	3.9892	2.8497	2.0800	2.1047	2.1049
C5	3.7257	3.7120	2.6347	1.3176		4.4269	4.4267	3.4318	4.7971	3.4320	3.3054	1.0872	1.0872
H6	1.0982	2.1789	2.1506	3.2195	4.4269		1.7664	3.0863	2.5108	2.5285	2.5592	5.2132	4.8922
H7	1.0981	2.1787	2.1502	3.2199	4.4267	1.7664		2.5282	2.5105	3.0860	2.5581	4.8899	5.2146
H8	2.1844	1.0944	2.8228	2.8503	3.4318	3.0863	2.5282		1.7803	1.7729	3.8425	3.6961	4.1171
H9	2.1856	1.0952	3.5110	3.9892	4.7971	2.5108	2.5105	1.7803		1.7803	4.3947	5.2944	5.2964
H10	2.1844	1.0943	2.8231	2.8497	3.4320	2.5285	3.0860	1.7729	1.7803		3.8433	4.1157	3.6985
H11	2.2376	3.5540	1.0904	2.0800	3.3054	2.5592	2.5581	3.8425	4.3947	3.8433		3.9660	3.9679
H12	4.3683	4.2467	3.3379	2.1047	1.0872	5.2132	4.8899	3.6961	5.2944	4.1157	3.9660		1.8470
H13	4.3701	4.2487	3.3395	2.1049	1.0872	4.8922	5.2146	4.1171	5.2964	3.6985	3.9679	1.8470

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H8	110.316	C1	C2	H9	110.361
C1	C2	H10	110.315	C1	C3	C4	124.586
C1	C3	H11	116.183	C2	C1	C3	113.032
C2	C1	H6	109.665	C2	C1	H7	109.648
C3	C1	H6	108.630	C3	C1	H7	108.602
C3	C4	C5	179.727	C4	C3	H11	119.231
C4	C5	H12	121.840	C4	C5	H13	121.861
H6	C1	H7	107.081	H8	C2	H9	108.797
H8	C2	H10	108.197	H9	C2	H10	108.799
H12	C5	H13	116.299

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

using model chemistry: MP2/3-21G

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	ESP
1	C	-0.410	0.157
2	C	-0.531	-0.330
3	C	-0.275	-0.298
4	C	0.095	0.126
5	C	-0.449	-0.520
6	H	0.199	0.015
7	H	0.199	0.015
8	H	0.190	0.100
9	H	0.180	0.076
10	H	0.190	0.100
11	H	0.207	0.142
12	H	0.203	0.209
13	H	0.203	0.209

	x	y	z	Total
	0.290	-0.008	0.002	0.290
CHELPG
AIM
ESP	0.255	-0.025	0.002	0.257

	x	y	z
x	9.604	2.212	0.001
y	2.212	6.487	0.001
z	0.001	0.001	4.930

<r²>	145.426
(<r²>)^1/2	12.059

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

using model chemistry: MP2/3-21G

States and conformations

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