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	hartrees
Energy at 0K	-195.106805
Energy at 298.15K	-195.114312
HF Energy	-195.106805
Nuclear repulsion energy	160.061186

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3165	3127	11.97
2	A'	3159	3120	10.18
3	A'	3081	3044	2.75
4	A'	3072	3035	10.26
5	A'	3066	3029	8.43
6	A'	3058	3021	15.85
7	A'	2964	2928	17.97
8	A'	1642	1622	2.67
9	A'	1609	1589	27.57
10	A'	1448	1431	6.61
11	A'	1407	1390	3.19
12	A'	1384	1367	2.22
13	A'	1358	1342	8.59
14	A'	1298	1282	0.93
15	A'	1279	1264	0.35
16	A'	1053	1040	3.08
17	A'	977	965	0.25
18	A'	938	926	1.42
19	A'	784	774	0.10
20	A'	520	514	0.11
21	A'	414	409	1.50
22	A'	267	264	0.86
23	A"	3017	2980	12.05
24	A"	1428	1410	8.88
25	A"	1029	1017	0.07
26	A"	991	979	15.79
27	A"	894	883	32.78
28	A"	884	873	44.67
29	A"	763	754	0.37
30	A"	623	616	0.03
31	A"	399	395	9.84
32	A"	191	189	0.51
33	A"	162	160	0.08

Atom	x (Å)	y (Å)	z (Å)
C1	-0.589	1.739	0.000
C2	0.000	0.528	0.000
C3	-0.826	-0.686	0.000
C4	-0.369	-1.949	0.000
C5	1.498	0.370	0.000
H6	-1.675	1.844	0.000
H7	-0.008	2.662	0.000
H8	-1.906	-0.509	0.000
H9	0.695	-2.186	0.000
H10	-1.054	-2.796	0.000
H11	1.995	1.348	0.000
H12	1.835	-0.190	0.885
H13	1.835	-0.190	-0.885

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.3469	2.4369	3.6947	2.4964	1.0913	1.0908	2.6058	4.1301	4.5596	2.6132	3.2221	3.2221
C2	1.3469		1.4685	2.5043	1.5065	2.1303	2.1343	2.1700	2.8018	3.4878	2.1563	2.1602	2.1602
C3	2.4369	1.4685		1.3427	2.5528	2.6687	3.4469	1.0943	2.1364	2.1227	3.4772	2.8480	2.8480
C4	3.6947	2.5043	1.3427		2.9773	4.0112	4.6253	2.1056	1.0908	1.0900	4.0563	2.9559	2.9559
C5	2.4964	1.5065	2.5528	2.9773		3.4991	2.7429	3.5158	2.6791	4.0673	1.0963	1.0997	1.0997
H6	1.0913	2.1303	2.6687	4.0112	3.4991		1.8574	2.3644	4.6755	4.6817	3.7033	4.1525	4.1525
H7	1.0908	2.1343	3.4469	4.6253	2.7429	1.8574		3.6962	4.8991	5.5583	2.3956	3.5093	3.5093
H8	2.6058	2.1700	1.0943	2.1056	3.5158	2.3644	3.6962		3.0949	2.4405	4.3199	3.8577	3.8577
H9	4.1301	2.8018	2.1364	1.0908	2.6791	4.6755	4.8991	3.0949		1.8533	3.7648	2.4631	2.4631
H10	4.5596	3.4878	2.1227	1.0900	4.0673	4.6817	5.5583	2.4405	1.8533		5.1449	3.9911	3.9911
H11	2.6132	2.1563	3.4772	4.0563	1.0963	3.7033	2.3956	4.3199	3.7648	5.1449		1.7807	1.7807
H12	3.2221	2.1602	2.8480	2.9559	1.0997	4.1525	3.5093	3.8577	2.4631	3.9911	1.7807		1.7691
H13	3.2221	2.1602	2.8480	2.9559	1.0997	4.1525	3.5093	3.8577	2.4631	3.9911	1.7807	1.7691

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.837	C1	C2	C5	121.962
C2	C1	H6	121.434	C2	C1	H7	121.872
C2	C3	C4	125.892	C2	C3	H8	114.928
C2	C5	H11	110.895	C2	C5	H12	110.997
C2	C5	H13	110.997	C3	C2	C5	118.201
C3	C4	H9	122.441	C3	C4	H10	121.169
C4	C3	H8	119.180	H6	C1	H7	116.695
H9	C4	H10	116.390	H11	C5	H12	108.363
H11	C5	H13	108.363	H12	C5	H13	107.090

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

using model chemistry: PBEPBE/Def2TZVPP

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	-0.187
2	C	0.049
3	C	-0.100
4	C	-0.201
5	C	-0.232
6	H	0.080
7	H	0.082
8	H	0.079
9	H	0.075
10	H	0.097
11	H	0.076
12	H	0.091
13	H	0.091

	x	y	z	Total
	0.295	0.016	0.000	0.295
CHELPG
AIM
ESP

	x	y	z
x	9.304	-0.754	0.000
y	-0.754	14.184	0.000
z	0.000	0.000	6.196

<r²>	132.116
(<r²>)^1/2	11.494

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

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

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