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	hartrees
Energy at 0K	-32.042140
Energy at 298.15K	-32.049785
Nuclear repulsion energy	85.210153

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3375	3049	9.64
2	A	3301	2982	17.69
3	A	3291	2973	12.90
4	A	3263	2948	67.31
5	A	3253	2939	68.34
6	A	3206	2896	30.09
7	A	3189	2881	33.27
8	A	3178	2871	64.11
9	A	2161	1952	53.95
10	A	1634	1476	2.11
11	A	1627	1470	5.69
12	A	1622	1465	0.66
13	A	1604	1449	3.06
14	A	1554	1404	3.04
15	A	1494	1349	25.66
16	A	1464	1323	2.48
17	A	1396	1261	0.85
18	A	1220	1102	0.95
19	A	1203	1087	3.54
20	A	1174	1061	3.61
21	A	1118	1010	2.41
22	A	1055	953	0.04
23	A	989	893	18.34
24	A	987	891	63.63
25	A	893	806	1.24
26	A	845	763	1.37
27	A	681	616	8.20
28	A	572	517	2.16
29	A	391	353	4.06
30	A	380	343	11.54
31	A	272	245	0.00
32	A	163	147	0.58
33	A	104	94	0.29

Atom	x (Å)	y (Å)	z (Å)
C1	1.343	0.529	0.001
C2	1.498	-0.996	-0.000
C3	-0.094	1.031	-0.000
C4	-1.167	0.291	-0.001
C5	-2.246	-0.443	0.000
H6	1.846	0.950	-0.869
H7	1.845	0.950	0.871
H8	1.036	-1.440	0.877
H9	2.551	-1.265	0.000
H10	1.037	-1.439	-0.879
H11	-0.230	2.104	-0.001
H12	-2.708	-0.754	0.924
H13	-2.709	-0.756	-0.922

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5334	1.5223	2.5213	3.7179	1.0893	1.0893	2.1775	2.1633	2.1775	2.2257	4.3481	4.3498
C2	1.5334		2.5782	2.9599	3.7845	2.1600	2.1601	1.0864	1.0873	1.0864	3.5495	4.3127	4.3134
C3	1.5223	2.5782		1.3034	2.6080	2.1277	2.1277	2.8560	3.5033	2.8560	1.0815	3.2974	3.2988
C4	2.5213	2.9599	1.3034		1.3046	3.2046	3.2044	2.9367	4.0312	2.9370	2.0411	2.0789	2.0791
C5	3.7179	3.7845	2.6080	1.3046		4.4094	4.4082	3.5405	4.8673	3.5420	3.2483	1.0788	1.0788
H6	1.0893	2.1600	2.1277	3.2046	4.4094		1.7395	3.0692	2.4819	2.5230	2.5289	5.1826	4.8650
H7	1.0893	2.1601	2.1277	3.2044	4.4082	1.7395		2.5231	2.4821	3.0693	2.5294	4.8614	5.1831
H8	2.1775	1.0864	2.8560	2.9367	3.5405	3.0692	2.5231		1.7596	1.7561	3.8649	3.8062	4.2108
H9	2.1633	1.0873	3.5033	4.0312	4.8673	2.4819	2.4821	1.7596		1.7596	4.3688	5.3639	5.3649
H10	2.1775	1.0864	2.8560	2.9370	3.5420	2.5230	3.0693	1.7561	1.7596		3.8644	4.2124	3.8083
H11	2.2257	3.5495	1.0815	2.0411	3.2483	2.5289	2.5294	3.8649	4.3688	3.8644		3.8946	3.8961
H12	4.3481	4.3127	3.2974	2.0789	1.0788	5.1826	4.8614	3.8062	5.3639	4.2124	3.8946		1.8462
H13	4.3498	4.3134	3.2988	2.0791	1.0788	4.8650	5.1831	4.2108	5.3649	3.8083	3.8961	1.8462

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H8	111.290	C1	C2	H9	110.105
C1	C2	H10	111.288	C1	C3	C4	126.141
C1	C3	H11	116.453	C2	C1	C3	115.069
C2	C1	H6	109.729	C2	C1	H7	109.737
C3	C1	H6	107.971	C3	C1	H7	107.967
C3	C4	C5	179.621	C4	C3	H11	117.406
C4	C5	H12	121.157	C4	C5	H13	121.177
H6	C1	H7	105.960	H8	C2	H9	108.095
H8	C2	H10	107.846	H9	C2	H10	108.093
H12	C5	H13	117.666

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

using model chemistry: HF/CEP-121G*

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	-0.219
2	C	-0.505
3	C	-0.402
4	C	0.420
5	C	-0.674
6	H	0.153
7	H	0.153
8	H	0.162
9	H	0.163
10	H	0.162
11	H	0.205
12	H	0.191
13	H	0.191

	x	y	z	Total
	0.489	0.048	0.002	0.491
CHELPG
AIM
ESP

	x	y	z
x	11.554	2.475	0.000
y	2.475	7.993	-0.000
z	0.000	-0.000	5.951

<r²>	120.125
(<r²>)^1/2	10.960

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

using model chemistry: HF/CEP-121G*

States and conformations

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