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	hartrees
Energy at 0K	-195.310194
Energy at 298.15K	-195.317812
HF Energy	-195.310194
Nuclear repulsion energy	161.061098

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3254	3111	11.73
2	A'	3243	3101	11.49
3	A'	3175	3035	5.46
4	A'	3164	3024	11.12
5	A'	3158	3019	4.49
6	A'	3149	3011	17.21
7	A'	3050	2916	19.18
8	A'	1745	1668	2.04
9	A'	1693	1618	30.68
10	A'	1509	1443	6.93
11	A'	1466	1401	2.52
12	A'	1445	1381	3.99
13	A'	1420	1358	8.07
14	A'	1347	1288	1.15
15	A'	1344	1285	0.01
16	A'	1100	1051	4.17
17	A'	1020	975	0.22
18	A'	973	930	0.89
19	A'	801	766	0.17
20	A'	542	518	0.10
21	A'	440	421	1.60
22	A'	284	271	0.98
23	A"	3108	2971	14.99
24	A"	1479	1414	8.90
25	A"	1075	1028	0.22
26	A"	1030	985	8.46
27	A"	954	912	58.99
28	A"	939	898	35.23
29	A"	798	763	0.78
30	A"	645	617	0.01
31	A"	405	387	9.86
32	A"	163	156	0.30
33	A"	134	128	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	-0.580	1.726	0.000
C2	0.000	0.528	0.000
C3	-0.828	-0.684	0.000
C4	-0.370	-1.931	0.000
C5	1.492	0.366	0.000
H6	-1.658	1.832	0.000
H7	-0.000	2.640	0.000
H8	-1.900	-0.514	0.000
H9	0.688	-2.159	0.000
H10	-1.048	-2.773	0.000
H11	1.989	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		1.3316	2.4232	3.6634	2.4795	1.0830	1.0824	2.6001	4.0874	4.5238	2.5989	3.1968	3.1968
C2	1.3316		1.4678	2.4866	1.5012	2.1096	2.1124	2.1668	2.7739	3.4636	2.1459	2.1468	2.1468
C3	2.4232	1.4678		1.3282	2.5467	2.6497	3.4259	1.0853	2.1153	2.1006	3.4650	2.8350	2.8350
C4	3.6634	2.4866	1.3282		2.9569	3.9774	4.5861	2.0851	1.0827	1.0815	4.0279	2.9335	2.9335
C5	2.4795	1.5012	2.5467	2.9569		3.4751	2.7207	3.5044	2.6498	4.0384	1.0881	1.0915	1.0915
H6	1.0830	2.1096	2.6497	3.9774	3.4751		1.8442	2.3586	4.6300	4.6454	3.6807	4.1202	4.1202
H7	1.0824	2.1124	3.4259	4.5861	2.7207	1.8442		3.6821	4.8486	5.5139	2.3797	3.4798	3.4798
H8	2.6001	2.1668	1.0853	2.0851	3.5044	2.3586	3.6821		3.0667	2.4140	4.3053	3.8377	3.8377
H9	4.0874	2.7739	2.1153	1.0827	2.6498	4.6300	4.8486	3.0667		1.8423	3.7274	2.4356	2.4356
H10	4.5238	3.4636	2.1006	1.0815	4.0384	4.6454	5.5139	2.4140	1.8423		5.1083	3.9599	3.9599
H11	2.5989	2.1459	3.4650	4.0279	1.0881	3.6807	2.3797	4.3053	3.7274	5.1083		1.7681	1.7681
H12	3.1968	2.1468	2.8350	2.9335	1.0915	4.1202	3.4798	3.8377	2.4356	3.9599	1.7681		1.7585
H13	3.1968	2.1468	2.8350	2.9335	1.0915	4.1202	3.4798	3.8377	2.4356	3.9599	1.7681	1.7585

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.829	C1	C2	C5	122.043
C2	C1	H6	121.442	C2	C1	H7	121.762
C2	C3	C4	125.505	C2	C3	H8	115.317
C2	C5	H11	110.933	C2	C5	H12	110.804
C2	C5	H13	110.804	C3	C2	C5	118.128
C3	C4	H9	122.331	C3	C4	H10	120.976
C4	C3	H8	119.178	H6	C1	H7	116.796
H9	C4	H10	116.693	H11	C5	H12	108.426
H11	C5	H13	108.426	H12	C5	H13	107.327

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

using model chemistry: wB97X-D/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	-0.328
2	C	0.108
3	C	-0.065
4	C	-0.312
5	C	-0.272
6	H	0.111
7	H	0.112
8	H	0.121
9	H	0.121
10	H	0.117
11	H	0.093
12	H	0.097
13	H	0.097

	x	y	z	Total
	0.266	-0.019	0.000	0.267
CHELPG
AIM
ESP

	x	y	z
x	8.709	-0.933	0.000
y	-0.933	13.263	0.000
z	0.000	0.000	5.480

<r²>	130.441
(<r²>)^1/2	11.421

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

using model chemistry: wB97X-D/cc-pVTZ

States and conformations

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