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	hartrees
Energy at 0K	-193.326522
Energy at 298.15K	-193.334100
HF Energy	-192.870334
Nuclear repulsion energy	154.394309

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3257	3109	15.49
2	A	3180	3036	3.12
3	A	3167	3023	3.43
4	A	3059	2921	17.26
5	A	1696	1619	0.08
6	A	1562	1491	7.51
7	A	1534	1464	0.03
8	A	1374	1312	0.00
9	A	1315	1256	0.00
10	A	1125	1074	0.34
11	A	1047	1000	17.47
12	A	964	921	43.09
13	A	929	887	5.64
14	A	684	653	8.47
15	A	382	365	0.30
16	A	313	299	0.49
17	A	84	80	0.04
18	A	3257	3109	20.04
19	A	3180	3036	8.40
20	A	3167	3024	21.01
21	A	3107	2967	10.30
22	A	1682	1606	8.42
23	A	1525	1456	1.88
24	A	1376	1314	0.57
25	A	1362	1300	1.66
26	A	1201	1147	2.80
27	A	1048	1000	18.24
28	A	966	922	30.42
29	A	962	919	12.27
30	A	925	883	6.72
31	A	616	589	14.20
32	A	463	442	1.81
33	A	88	84	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.705
C2	0.000	1.252	-0.166
C3	0.000	-1.252	-0.166
C4	0.998	2.148	-0.205
C5	-0.998	-2.148	-0.205
H6	-0.889	-0.010	1.351
H7	0.889	0.010	1.351
H8	-0.876	1.378	-0.801
H9	0.876	-1.378	-0.801
H10	0.964	3.018	-0.854
H11	-0.964	-3.018	-0.854
H12	1.884	2.041	0.415
H13	-1.884	-2.041	0.415

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5249	1.5249	2.5375	2.5375	1.0991	1.0991	2.2219	2.2219	3.5311	3.5311	2.7930	2.7930
C2	1.5249		2.5032	1.3419	3.5433	2.1641	2.1529	1.0894	2.8438	2.1267	4.4309	2.1241	3.8381
C3	1.5249	2.5032		3.5433	1.3419	2.1529	2.1641	2.8438	1.0894	4.4309	2.1267	3.8381	2.1241
C4	2.5375	1.3419	3.5433		4.7370	3.2618	2.6472	2.1114	3.5785	1.0857	5.5641	1.0874	5.1226
C5	2.5375	3.5433	1.3419	4.7370		2.6472	3.2618	3.5785	2.1114	5.5641	1.0857	5.1226	1.0874
H6	1.0991	2.1641	2.1529	3.2618	2.6472		1.7783	2.5615	3.1019	4.1789	3.7308	3.5740	2.4481
H7	1.0991	2.1529	2.1641	2.6472	3.2618	1.7783		3.1019	2.5615	3.7308	4.1789	2.4481	3.5740
H8	2.2219	1.0894	2.8438	2.1114	3.5785	2.5615	3.1019		3.2659	2.4648	4.3977	3.0883	3.7671
H9	2.2219	2.8438	1.0894	3.5785	2.1114	3.1019	2.5615	3.2659		4.3977	2.4648	3.7671	3.0883
H10	3.5311	2.1267	4.4309	1.0857	5.5641	4.1789	3.7308	2.4648	4.3977		6.3367	1.8473	5.9430
H11	3.5311	4.4309	2.1267	5.5641	1.0857	3.7308	4.1789	4.3977	2.4648	6.3367		5.9430	1.8473
H12	2.7930	2.1241	3.8381	1.0874	5.1226	3.5740	2.4481	3.0883	3.7671	1.8473	5.9430		5.5558
H13	2.7930	3.8381	2.1241	5.1226	1.0874	2.4481	3.5740	3.7671	3.0883	5.9430	1.8473	5.5558

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	124.407	C1	C2	H8	115.387
C1	C3	C5	124.407	C1	C3	H9	115.387
C2	C1	C3	110.321	C2	C1	H6	110.063
C2	C1	H7	109.181	C2	C4	H10	121.979
C2	C4	H12	121.581	C3	C1	H6	109.181
C3	C1	H7	110.063	C3	C5	H11	121.979
C3	C5	H13	121.581	C4	C2	H8	120.189
C5	C3	H9	120.189	H6	C1	H7	107.996
H10	C4	H12	116.440	H11	C5	H13	116.440

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

using model chemistry: MP2=FULL/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	-0.511
2	C	-0.198
3	C	-0.198
4	C	-0.419
5	C	-0.419
6	H	0.228
7	H	0.228
8	H	0.229
9	H	0.229
10	H	0.212
11	H	0.212
12	H	0.204
13	H	0.204

	x	y	z
x	7.231	2.681	0.000
y	2.681	8.363	0.000
z	0.000	0.000	4.753

<r²>	159.178
(<r²>)^1/2	12.617

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

using model chemistry: MP2=FULL/3-21G

States and conformations

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