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	hartrees
Energy at 0K	-195.312005
Energy at 298.15K	-195.319621
HF Energy	-195.312005
Nuclear repulsion energy	161.062479

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3253	3112	11.00
2	A'	3242	3101	11.34
3	A'	3174	3036	5.03
4	A'	3163	3025	10.60
5	A'	3157	3020	4.38
6	A'	3148	3011	17.26
7	A'	3050	2917	19.41
8	A'	1742	1666	2.43
9	A'	1690	1616	34.76
10	A'	1509	1443	6.98
11	A'	1466	1402	2.75
12	A'	1445	1382	3.66
13	A'	1419	1358	7.89
14	A'	1347	1289	1.02
15	A'	1342	1284	0.05
16	A'	1099	1051	3.89
17	A'	1020	975	0.20
18	A'	973	930	0.93
19	A'	801	766	0.20
20	A'	541	518	0.08
21	A'	440	421	1.61
22	A'	283	271	1.00
23	A"	3107	2972	13.46
24	A"	1479	1415	9.07
25	A"	1075	1028	0.05
26	A"	1028	983	8.52
27	A"	954	913	59.56
28	A"	940	899	34.06
29	A"	797	763	0.74
30	A"	646	618	0.00
31	A"	406	389	10.96
32	A"	161	154	0.30
33	A"	135	129	0.05

Atom	x (Å)	y (Å)	z (Å)
C1	-0.581	1.726	0.000
C2	0.000	0.528	0.000
C3	-0.828	-0.684	0.000
C4	-0.369	-1.931	0.000
C5	1.492	0.366	0.000
H6	-1.659	1.831	0.000
H7	-0.001	2.640	0.000
H8	-1.900	-0.515	0.000
H9	0.689	-2.159	0.000
H10	-1.048	-2.773	0.000
H11	1.988	1.334	0.000
H12	1.822	-0.191	0.879
H13	1.822	-0.191	-0.879

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.3318	2.4231	3.6635	2.4796	1.0829	1.0823	2.6001	4.0875	4.5237	2.5987	3.1968	3.1968
C2	1.3318		1.4677	2.4865	1.5010	2.1097	2.1124	2.1668	2.7737	3.4634	2.1455	2.1466	2.1466
C3	2.4231	1.4677		1.3284	2.5464	2.6495	3.4257	1.0853	2.1155	2.1006	3.4645	2.8348	2.8348
C4	3.6635	2.4865	1.3284		2.9565	3.9774	4.5862	2.0853	1.0827	1.0815	4.0275	2.9332	2.9332
C5	2.4796	1.5010	2.5464	2.9565		3.4751	2.7208	3.5042	2.6494	4.0380	1.0881	1.0914	1.0914
H6	1.0829	2.1097	2.6495	3.9774	3.4751		1.8443	2.3585	4.6299	4.6451	3.6805	4.1201	4.1201
H7	1.0823	2.1124	3.4257	4.5862	2.7208	1.8443		3.6820	4.8486	5.5138	2.3796	3.4798	3.4798
H8	2.6001	2.1668	1.0853	2.0853	3.5042	2.3585	3.6820		3.0669	2.4139	4.3050	3.8375	3.8375
H9	4.0875	2.7737	2.1155	1.0827	2.6494	4.6299	4.8486	3.0669		1.8425	3.7270	2.4353	2.4353
H10	4.5237	3.4634	2.1006	1.0815	4.0380	4.6451	5.5138	2.4139	1.8425		5.1078	3.9596	3.9596
H11	2.5987	2.1455	3.4645	4.0275	1.0881	3.6805	2.3796	4.3050	3.7270	5.1078		1.7680	1.7680
H12	3.1968	2.1466	2.8348	2.9332	1.0914	4.1201	3.4798	3.8375	2.4353	3.9596	1.7680		1.7585
H13	3.1968	2.1466	2.8348	2.9332	1.0914	4.1201	3.4798	3.8375	2.4353	3.9596	1.7680	1.7585

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.817	C1	C2	C5	122.052
C2	C1	H6	121.434	C2	C1	H7	121.754
C2	C3	C4	125.491	C2	C3	H8	115.333
C2	C5	H11	110.918	C2	C5	H12	110.806
C2	C5	H13	110.806	C3	C2	C5	118.131
C3	C4	H9	122.331	C3	C4	H10	120.957
C4	C3	H8	119.176	H6	C1	H7	116.812
H9	C4	H10	116.712	H11	C5	H12	108.424
H11	C5	H13	108.424	H12	C5	H13	107.343

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

using model chemistry: wB97X-D/aug-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	-1.325
2	C	1.231
3	C	-0.375
4	C	-0.952
5	C	-0.817
6	H	0.257
7	H	0.395
8	H	0.165
9	H	0.206
10	H	0.403
11	H	0.142
12	H	0.335
13	H	0.335

	x	y	z	Total
	0.285	-0.011	0.000	0.285
CHELPG
AIM
ESP

	x	y	z
x	9.220	-0.837	0.000
y	-0.837	13.752	0.000
z	0.000	0.000	6.829

<r²>	130.528
(<r²>)^1/2	11.425

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

using model chemistry: wB97X-D/aug-cc-pVTZ

States and conformations

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