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	hartrees
Energy at 0K	-195.304903
Energy at 298.15K	-195.312567
Nuclear repulsion energy	160.946584

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3235	3111	12.07
2	A'	3228	3104	10.24
3	A'	3153	3032	2.92
4	A'	3144	3023	14.43
5	A'	3140	3020	3.34
6	A'	3127	3006	16.16
7	A'	3032	2916	18.16
8	A'	1706	1641	2.25
9	A'	1665	1602	28.33
10	A'	1493	1436	6.91
11	A'	1452	1396	2.80
12	A'	1428	1373	3.02
13	A'	1404	1350	7.95
14	A'	1335	1284	0.91
15	A'	1320	1269	0.19
16	A'	1085	1043	3.85
17	A'	1006	968	0.25
18	A'	963	926	1.05
19	A'	800	769	0.13
20	A'	533	512	0.10
21	A'	423	407	1.58
22	A'	272	262	0.95
23	A"	3087	2968	13.83
24	A"	1473	1417	8.54
25	A"	1065	1024	0.00
26	A"	1031	991	15.67
27	A"	939	903	39.92
28	A"	927	892	43.04
29	A"	791	760	0.50
30	A"	646	621	0.04
31	A"	410	395	9.66
32	A"	198	190	0.43
33	A"	162	156	0.05

Atom	x (Å)	y (Å)	z (Å)
C1	-0.591	1.722	0.000
C2	0.000	0.523	0.000
C3	-0.820	-0.686	0.000
C4	-0.366	-1.939	0.000
C5	1.492	0.380	0.000
H6	-1.671	1.817	0.000
H7	-0.016	2.640	0.000
H8	-1.894	-0.519	0.000
H9	0.692	-2.170	0.000
H10	-1.047	-2.781	0.000
H11	1.979	1.355	0.000
H12	1.834	-0.173	0.879
H13	1.834	-0.173	-0.879

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.3375	2.4193	3.6685	2.4782	1.0838	1.0831	2.5923	4.0985	4.5262	2.5962	3.2008	3.2008
C2	1.3375		1.4607	2.4889	1.4990	2.1134	2.1179	2.1615	2.7802	3.4653	2.1468	2.1493	2.1493
C3	2.4193	1.4607		1.3330	2.5466	2.6435	3.4222	1.0867	2.1190	2.1070	3.4643	2.8427	2.8427
C4	3.6685	2.4889	1.3330		2.9722	3.9764	4.5930	2.0864	1.0832	1.0825	4.0435	2.9550	2.9550
C5	2.4782	1.4990	2.5466	2.9722		3.4740	2.7173	3.5037	2.6729	4.0546	1.0893	1.0932	1.0932
H6	1.0838	2.1134	2.6435	3.9764	3.4740		1.8480	2.3463	4.6346	4.6399	3.6788	4.1249	4.1249
H7	1.0831	2.1179	3.4222	4.5930	2.7173	1.8480		3.6751	4.8623	5.5183	2.3735	3.4801	3.4801
H8	2.5923	2.1615	1.0867	2.0864	3.5037	2.3463	3.6751		3.0686	2.4155	4.3024	3.8458	3.8458
H9	4.0985	2.7802	2.1190	1.0832	2.6729	4.6346	4.8623	3.0686		1.8433	3.7523	2.4624	2.4624
H10	4.5262	3.4653	2.1070	1.0825	4.0546	4.6399	5.5183	2.4155	1.8433		5.1244	3.9840	3.9840
H11	2.5962	2.1468	3.4643	4.0435	1.0893	3.6788	2.3735	4.3024	3.7523	5.1244		1.7684	1.7684
H12	3.2008	2.1493	2.8427	2.9550	1.0932	4.1249	3.4801	3.8458	2.4624	3.9840	1.7684		1.7574
H13	3.2008	2.1493	2.8427	2.9550	1.0932	4.1249	3.4801	3.8458	2.4624	3.9840	1.7684	1.7574

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.607	C1	C2	C5	121.674
C2	C1	H6	121.234	C2	C1	H7	121.721
C2	C3	C4	125.907	C2	C3	H8	115.308
C2	C5	H11	111.091	C2	C5	H12	111.053
C2	C5	H13	111.053	C3	C2	C5	118.719
C3	C4	H9	122.226	C3	C4	H10	121.097
C4	C3	H8	118.785	H6	C1	H7	117.044
H9	C4	H10	116.676	H11	C5	H12	108.250
H11	C5	H13	108.250	H12	C5	H13	106.987

All results from a given calculation for C₅H₈ (1,3-Butadiene, 2-methyl-)

using model chemistry: B3PW91/cc-pVTZ

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	-0.293
2	C	0.093
3	C	-0.068
4	C	-0.286
5	C	-0.271
6	H	0.102
7	H	0.104
8	H	0.105
9	H	0.110
10	H	0.115
11	H	0.091
12	H	0.099
13	H	0.099

<r²>	130.645
(<r²>)^1/2	11.430

All results from a given calculation for C5H8 (1,3-Butadiene, 2-methyl-)

using model chemistry: B3PW91/cc-pVTZ

States and conformations

All results from a given calculation for C₅H₈ (1,3-Butadiene, 2-methyl-)