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	hartrees
Energy at 0K	-195.035669
Energy at 298.15K
HF Energy	-194.823344
Nuclear repulsion energy	156.408324

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3174	3013	6.48
2	A'	3168	3007	12.88
3	A'	3163	3002	31.89
4	A'	3088	2931	19.25
5	A'	3058	2903	37.72
6	A'	2071	1966	19.68
7	A'	1553	1474	3.86
8	A'	1537	1459	0.19
9	A'	1519	1442	2.07
10	A'	1462	1388	3.66
11	A'	1411	1339	17.17
12	A'	1377	1307	1.71
13	A'	1173	1114	0.98
14	A'	1114	1057	3.03
15	A'	1015	964	0.35
16	A'	881	836	50.31
17	A'	866	822	5.01
18	A'	643	611	1.75
19	A'	367	348	2.46
20	A'	155	147	0.17
21	A"	3248	3083	5.49
22	A"	3165	3005	30.46
23	A"	3086	2930	21.70
24	A"	1546	1467	6.15
25	A"	1317	1250	0.05
26	A"	1133	1075	2.03
27	A"	1050	997	0.03
28	A"	918	871	12.57
29	A"	810	768	3.01
30	A"	529	503	4.35
31	A"	343	326	4.69
32	A"	258	245	0.05
33	A"	97	92	0.20

Atom	x (Å)	y (Å)	z (Å)
C1	-1.401	0.447	0.000
C2	-1.460	-1.079	0.000
C3	0.000	1.019	0.000
C4	1.108	0.318	0.000
C5	2.220	-0.376	0.000
H6	-1.935	0.841	0.874
H7	-1.935	0.841	-0.874
H8	-0.962	-1.490	-0.882
H9	-2.497	-1.425	0.000
H10	-0.962	-1.490	0.882
H11	0.078	2.106	0.000
H12	2.703	-0.678	-0.925
H13	2.703	-0.678	0.925

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5266	1.5130	2.5120	3.7123	1.0976	1.0976	2.1728	2.1688	2.1728	2.2227	4.3543	4.3543
C2	1.5266		2.5556	2.9232	3.7455	2.1621	2.1621	1.0931	1.0932	1.0931	3.5367	4.2831	4.2831
C3	1.5130	2.5556		1.3111	2.6216	2.1308	2.1308	2.8281	3.4936	2.8281	1.0899	3.3229	3.3229
C4	2.5120	2.9232	1.3111		1.3105	3.2091	3.2091	2.8866	4.0040	2.8866	2.0633	2.0956	2.0956
C5	3.7123	3.7455	2.6216	1.3105		4.4166	4.4166	3.4842	4.8312	3.4842	3.2782	1.0865	1.0865
H6	1.0976	2.1621	2.1308	3.2091	4.4166		1.7476	3.0762	2.4924	2.5260	2.5334	5.2015	4.8809
H7	1.0976	2.1621	2.1308	3.2091	4.4166	1.7476		2.5260	2.4924	3.0762	2.5334	4.8809	5.2015
H8	2.1728	1.0931	2.8281	2.8866	3.4842	3.0762	2.5260		1.7713	1.7640	3.8460	3.7542	4.1663
H9	2.1688	1.0932	3.4936	4.0040	4.8312	2.4924	2.4924	1.7713		1.7713	4.3700	5.3340	5.3340
H10	2.1728	1.0931	2.8281	2.8866	3.4842	2.5260	3.0762	1.7640	1.7713		3.8460	4.1663	3.7542
H11	2.2227	3.5367	1.0899	2.0633	3.2782	2.5334	2.5334	3.8460	4.3700	3.8460		3.9364	3.9364
H12	4.3543	4.2831	3.3229	2.0956	1.0865	5.2015	4.8809	3.7542	5.3340	4.1663	3.9364		1.8500
H13	4.3543	4.2831	3.3229	2.0956	1.0865	4.8809	5.2015	4.1663	5.3340	3.7542	3.9364	1.8500

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H8	110.997	C1	C2	H9	110.670
C1	C2	H10	110.997	C1	C3	C4	125.462
C1	C3	H11	116.345	C2	C1	C3	114.446
C2	C1	H6	109.880	C2	C1	H7	109.880
C3	C1	H6	108.362	C3	C1	H7	108.362
C3	C4	C5	179.690	C4	C3	H11	118.193
C4	C5	H12	121.639	C4	C5	H13	121.639
H6	C1	H7	105.515	H8	C2	H9	108.232
H8	C2	H10	107.591	H9	C2	H10	108.232
H12	C5	H13	116.721

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

using model chemistry: B2PLYP/6-31G*

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	-0.291
2	C	-0.465
3	C	-0.301
4	C	0.270
5	C	-0.526
6	H	0.158
7	H	0.158
8	H	0.161
9	H	0.150
10	H	0.161
11	H	0.172
12	H	0.176
13	H	0.176

	x	y	z
x	10.843	-2.191	0.000
y	-2.191	6.953	0.000
z	0.000	0.000	5.398

<r²>	144.992
(<r²>)^1/2	12.041

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

using model chemistry: B2PLYP/6-31G*

States and conformations

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