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	hartrees
Energy at 0K	-194.170905
Energy at 298.15K	-194.178312
Nuclear repulsion energy	156.977103

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3230	3084	3.33
2	A	3163	3020	6.50
3	A	3159	3016	22.78
4	A	3158	3015	4.82
5	A	3156	3013	22.44
6	A	3088	2948	11.54
7	A	3080	2940	15.45
8	A	3058	2919	24.68
9	A	2102	2006	27.07
10	A	1568	1497	7.26
11	A	1563	1492	10.01
12	A	1544	1474	0.29
13	A	1524	1455	5.88
14	A	1465	1399	11.40
15	A	1421	1356	7.04
16	A	1358	1296	4.89
17	A	1335	1274	0.02
18	A	1184	1130	1.02
19	A	1143	1091	2.77
20	A	1114	1063	3.91
21	A	1073	1024	0.64
22	A	1024	977	1.89
23	A	929	887	18.45
24	A	921	879	78.95
25	A	856	817	2.19
26	A	822	785	7.45
27	A	649	619	1.75
28	A	537	513	6.80
29	A	370	353	4.34
30	A	332	317	8.26
31	A	255	243	0.09
32	A	155	148	0.41
33	A	99	94	0.24

Atom	x (Å)	y (Å)	z (Å)
C1	1.388	0.495	0.000
C2	1.455	-1.036	-0.000
C3	-0.031	1.030	0.000
C4	-1.103	0.286	-0.001
C5	-2.175	-0.457	0.000
H6	1.910	0.892	-0.881
H7	1.910	0.892	0.881
H8	0.955	-1.440	0.885
H9	2.496	-1.375	-0.001
H10	0.954	-1.440	-0.885
H11	-0.142	2.114	0.000
H12	-2.643	-0.779	0.926
H13	-2.645	-0.780	-0.924

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5326	1.5163	2.4992	3.6876	1.0985	1.0985	2.1714	2.1741	2.1716	2.2274	4.3276	4.3293
C2	1.5326		2.5455	2.8795	3.6765	2.1678	2.1680	1.0941	1.0942	1.0942	3.5320	4.2097	4.2111
C3	1.5163	2.5455		1.3049	2.6091	2.1362	2.1364	2.8033	3.4889	2.8031	1.0894	3.3098	3.3113
C4	2.4992	2.8795	1.3049		1.3042	3.1967	3.1975	2.8282	3.9634	2.8269	2.0651	2.0897	2.0898
C5	3.6876	3.6765	2.6091	1.3042		4.3912	4.3914	3.3983	4.7603	3.3976	3.2772	1.0866	1.0866
H6	1.0985	2.1678	2.1362	3.1967	4.3912		1.7621	3.0772	2.5018	2.5203	2.5460	5.1758	4.8523
H7	1.0985	2.1680	2.1364	3.1975	4.3914	1.7621		2.5200	2.5022	3.0775	2.5460	4.8505	5.1775
H8	2.1714	1.0941	2.8033	2.8282	3.3983	3.0772	2.5200		1.7782	1.7700	3.8234	3.6585	4.0830
H9	2.1741	1.0942	3.4889	3.9634	4.7603	2.5018	2.5022	1.7782		1.7782	4.3743	5.2555	5.2569
H10	2.1716	1.0942	2.8031	2.8269	3.3976	2.5203	3.0775	1.7700	1.7782		3.8233	4.0813	3.6595
H11	2.2274	3.5320	1.0894	2.0651	3.2772	2.5460	2.5460	3.8234	4.3743	3.8233		3.9347	3.9363
H12	4.3276	4.2097	3.3098	2.0897	1.0866	5.1758	4.8505	3.6585	5.2555	4.0813	3.9347		1.8508
H13	4.3293	4.2111	3.3113	2.0898	1.0866	4.8523	5.1775	4.0830	5.2569	3.6595	3.9363	1.8508

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H8	110.402	C1	C2	H9	110.606
C1	C2	H10	110.414	C1	C3	C4	124.545
C1	C3	H11	116.525	C2	C1	C3	113.203
C2	C1	H6	109.861	C2	C1	H7	109.871
C3	C1	H6	108.508	C3	C1	H7	108.519
C3	C4	C5	179.859	C4	C3	H11	118.931
C4	C5	H12	121.599	C4	C5	H13	121.614
H6	C1	H7	106.655	H8	C2	H9	108.695
H8	C2	H10	107.962	H9	C2	H10	108.693
H12	C5	H13	116.786

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

using model chemistry: mPW1PW91/3-21G

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
1	C	-0.479
2	C	-0.627
3	C	-0.326
4	C	0.139
5	C	-0.537
6	H	0.232
7	H	0.232
8	H	0.224
9	H	0.212
10	H	0.224
11	H	0.238
12	H	0.234
13	H	0.234

	x	y	z	Total
	0.380	0.017	0.001	0.381
CHELPG
AIM
ESP

<r²>	142.727
(<r²>)^1/2	11.947

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

using model chemistry: mPW1PW91/3-21G

States and conformations

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