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	hartrees
Energy at 0K	-194.006717
Energy at 298.15K	-194.014711
Nuclear repulsion energy	161.044699

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3374	3065	21.89
2	A'	3364	3057	17.63
3	A'	3305	3003	8.13
4	A'	3290	2989	15.50
5	A'	3284	2983	4.49
6	A'	3250	2953	26.35
7	A'	3165	2875	27.22
8	A'	1864	1693	1.42
9	A'	1800	1635	34.36
10	A'	1621	1473	6.78
11	A'	1578	1434	1.07
12	A'	1550	1409	3.68
13	A'	1528	1388	3.34
14	A'	1431	1300	0.85
15	A'	1428	1297	0.84
16	A'	1176	1069	4.87
17	A'	1091	991	0.11
18	A'	1030	936	0.36
19	A'	829	754	0.32
20	A'	569	517	0.05
21	A'	458	416	1.89
22	A'	299	272	1.21
23	A"	3215	2921	32.37
24	A"	1601	1454	7.49
25	A"	1163	1056	0.00
26	A"	1131	1028	14.89
27	A"	1060	963	59.04
28	A"	1047	951	44.33
29	A"	856	778	0.59
30	A"	704	639	0.11
31	A"	439	399	11.62
32	A"	226	205	0.21
33	A"	154	140	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	-0.595	1.713	0.000
C2	0.000	0.529	0.000
C3	-0.822	-0.698	0.000
C4	-0.369	-1.940	0.000
C5	1.501	0.394	0.000
H6	-1.667	1.804	0.000
H7	-0.032	2.630	0.000
H8	-1.888	-0.537	0.000
H9	0.681	-2.176	0.000
H10	-1.048	-2.775	0.000
H11	1.975	1.368	0.000
H12	1.842	-0.150	0.876
H13	1.842	-0.150	-0.876

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.3251	2.4222	3.6606	2.4766	1.0764	1.0758	2.5950	4.0928	4.5106	2.5926	3.1902	3.1902
C2	1.3251		1.4772	2.4969	1.5075	2.0990	2.1012	2.1679	2.7892	3.4659	2.1458	2.1498	2.1498
C3	2.4222	1.4772		1.3222	2.5675	2.6413	3.4208	1.0781	2.1073	2.0885	3.4775	2.8572	2.8572
C4	3.6606	2.4969	1.3222		2.9915	3.9632	4.5829	2.0684	1.0755	1.0756	4.0547	2.9765	2.9765
C5	2.4766	1.5075	2.5675	2.9915		3.4683	2.7110	3.5149	2.6981	4.0670	1.0830	1.0864	1.0864
H6	1.0764	2.0990	2.6413	3.9632	3.4683		1.8322	2.3511	4.6209	4.6204	3.6682	4.1112	4.1112
H7	1.0758	2.1012	3.4208	4.5829	2.7110	1.8322		3.6705	4.8584	5.4993	2.3704	3.4654	3.4654
H8	2.5950	2.1679	1.0781	2.0684	3.5149	2.3511	3.6705		3.0470	2.3905	4.3069	3.8507	3.8507
H9	4.0928	2.7892	2.1073	1.0755	2.6981	4.6209	4.8584	3.0470		1.8291	3.7732	2.4938	2.4938
H10	4.5106	3.4659	2.0885	1.0756	4.0670	4.6204	5.4993	2.3905	1.8291		5.1284	4.0006	4.0006
H11	2.5926	2.1458	3.4775	4.0547	1.0830	3.6682	2.3704	4.3069	3.7732	5.1284		1.7584	1.7584
H12	3.1902	2.1498	2.8572	2.9765	1.0864	4.1112	3.4654	3.8507	2.4938	4.0006	1.7584		1.7526
H13	3.1902	2.1498	2.8572	2.9765	1.0864	4.1112	3.4654	3.8507	2.4938	4.0006	1.7584	1.7526

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.520	C1	C2	C5	121.798
C2	C1	H6	121.512	C2	C1	H7	121.782
C2	C3	C4	126.147	C2	C3	H8	115.185
C2	C5	H11	110.791	C2	C5	H12	110.904
C2	C5	H13	110.904	C3	C2	C5	118.681
C3	C4	H9	122.688	C3	C4	H10	120.816
C4	C3	H8	118.667	H6	C1	H7	116.706
H9	C4	H10	116.496	H11	C5	H12	108.297
H11	C5	H13	108.297	H12	C5	H13	107.527

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

using model chemistry: HF/6-311G**

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	-0.148
2	C	-0.161
3	C	-0.112
4	C	-0.193
5	C	-0.203
6	H	0.099
7	H	0.100
8	H	0.092
9	H	0.106
10	H	0.111
11	H	0.096
12	H	0.107
13	H	0.107

	x	y	z	Total
	0.235	-0.040	0.000	0.238
CHELPG
AIM
ESP

	x	y	z
x	7.855	-1.358	0.000
y	-1.358	12.782	0.000
z	0.000	0.000	4.667

<r²>	131.045
(<r²>)^1/2	11.447