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	hartrees
Energy at 0K	-195.264346
Energy at 298.15K	-195.271887
Nuclear repulsion energy	155.270118

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3266	3109	13.03
2	A	3183	3030	3.77
3	A	3172	3019	4.71
4	A	3050	2903	19.57
5	A	1736	1652	1.09
6	A	1481	1409	8.46
7	A	1452	1382	0.18
8	A	1324	1260	0.32
9	A	1268	1206	0.01
10	A	1094	1041	3.26
11	A	1033	983	13.57
12	A	954	908	52.37
13	A	921	877	5.77
14	A	685	652	13.56
15	A	374	356	0.48
16	A	299	285	0.12
17	A	89	85	0.03
18	A	3266	3109	16.27
19	A	3182	3029	8.70
20	A	3172	3019	23.44
21	A	3100	2950	11.35
22	A	1722	1639	33.02
23	A	1459	1389	4.47
24	A	1335	1270	0.30
25	A	1305	1242	3.73
26	A	1179	1122	4.14
27	A	1036	986	19.59
28	A	982	935	3.59
29	A	952	906	51.28
30	A	898	855	11.03
31	A	617	588	14.77
32	A	454	432	3.05
33	A	103	98	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.659
C2	0.000	1.247	-0.181
C3	0.000	-1.247	-0.181
C4	0.957	2.175	-0.171
C5	-0.957	-2.175	-0.171
H6	-0.883	-0.007	1.310
H7	0.883	0.007	1.310
H8	-0.854	1.369	-0.845
H9	0.854	-1.369	-0.845
H10	0.903	3.054	-0.804
H11	-0.903	-3.054	-0.804
H12	1.828	2.086	0.474
H13	-1.828	-2.086	0.474

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5037	1.5037	2.5171	2.5171	1.0969	1.0969	2.2062	2.2062	3.5046	3.5046	2.7798	2.7798
C2	1.5037		2.4950	1.3329	3.5537	2.1393	2.1306	1.0891	2.8318	2.1135	4.4392	2.1147	3.8579
C3	1.5037	2.4950		3.5537	1.3329	2.1306	2.1393	2.8318	1.0891	4.4392	2.1135	3.8579	2.1147
C4	2.5171	1.3329	3.5537		4.7525	3.2160	2.6264	2.0940	3.6092	1.0848	5.5857	1.0868	5.1313
C5	2.5171	3.5537	1.3329	4.7525		2.6264	3.2160	3.6092	2.0940	5.5857	1.0848	5.1313	1.0868
H6	1.0969	2.1393	2.1306	3.2160	2.6264		1.7652	2.5579	3.0850	4.1268	3.7085	3.5254	2.4319
H7	1.0969	2.1306	2.1393	2.6264	3.2160	1.7652		3.0850	2.5579	3.7085	4.1268	2.4319	3.5254
H8	2.2062	1.0891	2.8318	2.0940	3.6092	2.5579	3.0850		3.2278	2.4342	4.4238	3.0734	3.8249
H9	2.2062	2.8318	1.0891	3.6092	2.0940	3.0850	2.5579	3.2278		4.4238	2.4342	3.8249	3.0734
H10	3.5046	2.1135	4.4392	1.0848	5.5857	4.1268	3.7085	2.4342	4.4238		6.3691	1.8509	5.9591
H11	3.5046	4.4392	2.1135	5.5857	1.0848	3.7085	4.1268	4.4238	2.4342	6.3691		5.9591	1.8509
H12	2.7798	2.1147	3.8579	1.0868	5.1313	3.5254	2.4319	3.0734	3.8249	1.8509	5.9591		5.5472
H13	2.7798	3.8579	2.1147	5.1313	1.0868	2.4319	3.5254	3.8249	3.0734	5.9591	1.8509	5.5472

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	124.976	C1	C2	H8	115.694
C1	C3	C5	124.976	C1	C3	H9	115.694
C2	C1	C3	112.120	C2	C1	H6	109.704
C2	C1	H7	109.019	C2	C4	H10	121.558
C2	C4	H12	121.510	C3	C1	H6	109.019
C3	C1	H7	109.704	C3	C5	H11	121.558
C3	C5	H13	121.510	C4	C2	H8	119.326
C5	C3	H9	119.326	H6	C1	H7	107.148
H10	C4	H12	116.932	H11	C5	H13	116.932

All results from a given calculation for C₅H₈ (1,4-Pentadiene)

using model chemistry: mPW1PW91/6-31+G**

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	-0.418
2	C	0.049
3	C	0.049
4	C	-0.478
5	C	-0.478
6	H	0.171
7	H	0.171
8	H	0.159
9	H	0.159
10	H	0.158
11	H	0.158
12	H	0.149
13	H	0.149

	x	y	z
x	9.111	2.881	0.000
y	2.881	11.460	0.000
z	0.000	0.000	7.010

<r²>	158.810
(<r²>)^1/2	12.602

All results from a given calculation for C5H8 (1,4-Pentadiene)

using model chemistry: mPW1PW91/6-31+G**

States and conformations

All results from a given calculation for C₅H₈ (1,4-Pentadiene)