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	hartrees
Energy at 0K	-194.835088
Energy at 298.15K	-194.842187
HF Energy	-194.007349
Nuclear repulsion energy	157.539629

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3180	3020	13.91
2	A₁	3164	3004	4.02
3	A₁	3061	2906	42.54
4	A₁	2047	1944	15.50
5	A₁	1526	1449	0.01
6	A₁	1481	1406	4.15
7	A₁	1413	1342	0.71
8	A₁	1319	1252	13.08
9	A₁	1029	977	6.14
10	A₁	744	706	0.08
11	A₁	335	318	0.08
12	A₂	3131	2973	0.00
13	A₂	1489	1413	0.00
14	A₂	1009	958	0.00
15	A₂	624	592	0.00
16	A₂	166	157	0.00
17	B₁	3250	3086	1.44
18	B₁	3131	2973	31.44
19	B₁	1504	1428	14.98
20	B₁	1100	1045	0.02
21	B₁	1023	972	0.87
22	B₁	444	421	0.29
23	B₁	259	246	5.09
24	B₁	186	177	1.55
25	B₂	3180	3019	10.71
26	B₂	3059	2905	16.63
27	B₂	1498	1422	6.08
28	B₂	1398	1328	5.54
29	B₂	1239	1176	4.37
30	B₂	976	927	0.16
31	B₂	872	828	48.53
32	B₂	594	564	10.62
33	B₂	178	169	0.47

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	2.241
C2	0.000	0.000	0.931
H3	-0.925	0.000	2.803
H4	0.925	0.000	2.803
C5	0.000	0.000	-0.380
C6	0.000	1.280	-1.171
C7	0.000	-1.280	-1.171
H8	0.000	2.150	-0.519
H9	0.000	-2.150	-0.519
H10	0.879	1.326	-1.816
H11	-0.879	1.326	-1.816
H12	-0.879	-1.326	-1.816
H13	0.879	-1.326	-1.816

	C1	C2	H3	H4	C5	C6	C7	H8	H9	H10	H11	H12	H13
C1		1.3105	1.0825	1.0825	2.6212	3.6449	3.6449	3.4986	3.4986	4.3577	4.3577	4.3577	4.3577
C2	1.3105		2.0887	2.0887	1.3107	2.4614	2.4614	2.5929	2.5929	3.1739	3.1739	3.1739	3.1739
H3	1.0825	2.0887		1.8501	3.3151	4.2772	4.2772	4.0639	4.0639	5.1332	4.8058	4.8058	5.1332
H4	1.0825	2.0887	1.8501		3.3151	4.2772	4.2772	4.0639	4.0639	4.8058	5.1332	5.1332	4.8058
C5	2.6212	1.3107	3.3151	3.3151		1.5053	1.5053	2.1543	2.1543	2.1429	2.1429	2.1429	2.1429
C6	3.6449	2.4614	4.2772	4.2772	1.5053		2.5609	1.0869	3.4917	1.0912	1.0912	2.8249	2.8249
C7	3.6449	2.4614	4.2772	4.2772	1.5053	2.5609		3.4917	1.0869	2.8249	2.8249	1.0912	1.0912
H8	3.4986	2.5929	4.0639	4.0639	2.1543	1.0869	3.4917		4.2996	1.7704	1.7704	3.8123	3.8123
H9	3.4986	2.5929	4.0639	4.0639	2.1543	3.4917	1.0869	4.2996		3.8123	3.8123	1.7704	1.7704
H10	4.3577	3.1739	5.1332	4.8058	2.1429	1.0912	2.8249	1.7704	3.8123		1.7588	3.1816	2.6512
H11	4.3577	3.1739	4.8058	5.1332	2.1429	1.0912	2.8249	1.7704	3.8123	1.7588		2.6512	3.1816
H12	4.3577	3.1739	4.8058	5.1332	2.1429	2.8249	1.0912	3.8123	1.7704	3.1816	2.6512		1.7588
H13	4.3577	3.1739	5.1332	4.8058	2.1429	2.8249	1.0912	3.8123	1.7704	2.6512	3.1816	1.7588

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	180.000	C2	C1	H3	121.288
C2	C1	H4	121.288	C2	C5	C6	121.717
C2	C5	C7	121.717	H3	C1	H4	117.423
C5	C6	H8	111.395	C5	C6	H10	110.222
C5	C6	H11	110.222	C5	C7	H9	111.395
C5	C7	H12	110.222	C5	C7	H13	110.222
C6	C5	C7	116.565	H8	C6	H10	108.746
H8	C6	H11	108.746	H9	C7	H12	108.746
H9	C7	H13	108.746	H10	C6	H11	107.404
H12	C7	H13	107.404

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

using model chemistry: MP2/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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All results from a given calculation for C5H8 (1,2-Butadiene, 3-methyl-)

using model chemistry: MP2/cc-pVTZ

States and conformations

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