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	hartrees
Energy at 0K	-195.227438
Energy at 298.15K	-195.234626
HF Energy	-195.227438
Nuclear repulsion energy	156.433314

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3056	3017	8.90
2	A'	3052	3013	15.06
3	A'	3049	3009	36.32
4	A'	2979	2940	24.60
5	A'	2948	2909	41.40
6	A'	1998	1972	37.86
7	A'	1474	1455	5.55
8	A'	1457	1438	0.57
9	A'	1441	1423	6.08
10	A'	1385	1367	3.67
11	A'	1344	1327	16.28
12	A'	1303	1286	1.40
13	A'	1127	1113	1.73
14	A'	1060	1047	2.22
15	A'	977	965	0.43
16	A'	841	830	47.91
17	A'	827	816	5.79
18	A'	622	614	4.41
19	A'	353	348	4.28
20	A'	147	145	0.56
21	A"	3123	3082	4.51
22	A"	3047	3008	33.07
23	A"	2968	2930	16.86
24	A"	1466	1447	8.00
25	A"	1258	1242	0.12
26	A"	1076	1062	2.44
27	A"	999	986	1.08
28	A"	877	866	14.67
29	A"	774	764	2.25
30	A"	509	502	3.85
31	A"	320	316	8.40
32	A"	241	237	0.04
33	A"	94	93	0.33

Atom	x (Å)	y (Å)	z (Å)
C1	-1.399	0.442	0.000
C2	-1.457	-1.085	0.000
C3	0.000	1.020	0.000
C4	1.109	0.328	0.000
C5	2.214	-0.372	0.000
H6	-1.934	0.838	0.875
H7	-1.934	0.838	-0.875
H8	-0.957	-1.497	-0.883
H9	-2.494	-1.434	0.000
H10	-0.957	-1.497	0.883
H11	0.073	2.110	0.000
H12	2.696	-0.675	-0.928
H13	2.696	-0.675	0.928

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5280	1.5134	2.5105	3.7031	1.0994	1.0994	2.1752	2.1719	2.1752	2.2242	4.3447	4.3447
C2	1.5280		2.5600	2.9292	3.7391	2.1661	2.1661	1.0946	1.0944	1.0946	3.5420	4.2749	4.2749
C3	1.5134	2.5600		1.3078	2.6155	2.1300	2.1300	2.8335	3.4987	2.8335	1.0919	3.3175	3.3175
C4	2.5105	2.9292	1.3078		1.3077	3.2072	3.2072	2.8943	4.0109	2.8943	2.0614	2.0941	2.0941
C5	3.7031	3.7391	2.6155	1.3077		4.4083	4.4083	3.4781	4.8262	3.4781	3.2777	1.0887	1.0887
H6	1.0994	2.1661	2.1300	3.2072	4.4083		1.7494	3.0813	2.4981	2.5311	2.5314	5.1939	4.8713
H7	1.0994	2.1661	2.1300	3.2072	4.4083	1.7494		2.5311	2.4981	3.0813	2.5314	4.8713	5.1939
H8	2.1752	1.0946	2.8335	2.8943	3.4781	3.0813	2.5311		1.7737	1.7652	3.8529	3.7445	4.1590
H9	2.1719	1.0944	3.4987	4.0109	4.8262	2.4981	2.4981	1.7737		1.7737	4.3754	5.3268	5.3268
H10	2.1752	1.0946	2.8335	2.8943	3.4781	2.5311	3.0813	1.7652	1.7737		3.8529	4.1590	3.7445
H11	2.2242	3.5420	1.0919	2.0614	3.2777	2.5314	2.5314	3.8529	4.3754	3.8529		3.9368	3.9368
H12	4.3447	4.2749	3.3175	2.0941	1.0887	5.1939	4.8713	3.7445	5.3268	4.1590	3.9368		1.8557
H13	4.3447	4.2749	3.3175	2.0941	1.0887	4.8713	5.1939	4.1590	5.3268	3.7445	3.9368	1.8557

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H8	111.056	C1	C2	H9	110.607
C1	C2	H10	111.056	C1	C3	C4	125.734
C1	C3	H11	116.193	C2	C1	C3	114.556
C2	C1	H6	109.966	C2	C1	H7	109.966
C3	C1	H6	108.189	C3	C1	H7	108.189
C3	C4	C5	178.632	C4	C3	H11	118.074
C4	C5	H12	121.451	C4	C5	H13	121.451
H6	C1	H7	105.568	H8	C2	H9	108.230
H8	C2	H10	107.538	H9	C2	H10	108.230
H12	C5	H13	117.097

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

using model chemistry: B97D3/6-311+G(3df,2p)

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	0.008
2	C	-0.621
3	C	-0.852
4	C	0.878
5	C	-0.471
6	H	0.124
7	H	0.124
8	H	0.144
9	H	0.111
10	H	0.144
11	H	0.113
12	H	0.149
13	H	0.149

	x	y	z	Total
	-0.524	0.014	0.000	0.524
CHELPG
AIM
ESP

	x	y	z
x	13.181	-1.745	0.000
y	-1.745	9.339	0.000
z	0.000	0.000	7.314

<r²>	145.184
(<r²>)^1/2	12.049

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

using model chemistry: B97D3/6-311+G(3df,2p)

States and conformations

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