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	hartrees
Energy at 0K	-193.326522
Energy at 298.15K	-193.334086
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	3087	15.49
2	A	3180	3015	3.12
3	A	3167	3002	3.43
4	A	3059	2900	17.26
5	A	1696	1608	0.08
6	A	1562	1481	7.51
7	A	1534	1454	0.03
8	A	1374	1303	0.00
9	A	1315	1247	0.00
10	A	1125	1067	0.34
11	A	1047	993	17.47
12	A	964	914	43.09
13	A	929	881	5.64
14	A	684	649	8.47
15	A	382	362	0.30
16	A	313	296	0.49
17	A	84	80	0.04
18	A	3257	3087	20.04
19	A	3180	3014	8.40
20	A	3167	3002	21.01
21	A	3107	2946	10.30
22	A	1682	1595	8.42
23	A	1525	1445	1.88
24	A	1376	1305	0.57
25	A	1362	1291	1.66
26	A	1201	1138	2.80
27	A	1048	993	18.24
28	A	966	915	30.42
29	A	962	912	12.27
30	A	925	877	6.72
31	A	616	584	14.20
32	A	463	439	1.81
33	A	88	83	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>	0.000
(<r²>)^1/2	0.000

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)