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	hartrees
Energy at 0K	-195.162726
Energy at 298.15K	-195.169684
HF Energy	-195.162726
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3090	3030	21.40
2	A₁	3069	3009	20.08
3	A₁	2975	2917	75.95
4	A₁	2030	1990	17.98
5	A₁	1512	1482	0.40
6	A₁	1467	1439	2.28
7	A₁	1409	1381	3.51
8	A₁	1306	1280	18.47
9	A₁	1019	999	7.30
10	A₁	726	712	0.01
11	A₁	337	330	0.17
12	A₂	3024	2965	0.00
13	A₂	1475	1447	0.00
14	A₂	996	976	0.00
15	A₂	601	589	0.00
16	A₂	160	157	0.00
17	B₁	3133	3071	13.23
18	B₁	3026	2967	63.13
19	B₁	1492	1463	13.15
20	B₁	1086	1065	0.43
21	B₁	1014	994	0.19
22	B₁	445	436	0.45
23	B₁	259	254	3.72
24	B₁	175	171	1.32
25	B₂	3089	3029	24.50
26	B₂	2970	2911	24.03
27	B₂	1484	1455	5.75
28	B₂	1392	1364	1.04
29	B₂	1191	1168	5.37
30	B₂	958	939	0.07
31	B₂	825	809	49.85
32	B₂	594	582	6.61
33	B₂	176	173	0.13

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	2.252
C2	0.000	0.000	0.938
H3	-0.930	0.000	2.829
H4	0.930	0.000	2.829
C5	0.000	0.000	-0.380
C6	0.000	1.290	-1.178
C7	0.000	-1.290	-1.178
H8	0.000	2.171	-0.525
H9	0.000	-2.171	-0.525
H10	0.886	1.339	-1.833
H11	-0.886	1.339	-1.833
H12	-0.886	-1.339	-1.833
H13	0.886	-1.339	-1.833

	C1	C2	H3	H4	C5	C6	C7	H8	H9	H10	H11	H12	H13
C1		1.3141	1.0941	1.0941	2.6315	3.6646	3.6646	3.5250	3.5250	4.3886	4.3886	4.3886	4.3886
C2	1.3141		2.1071	2.1071	1.3174	2.4782	2.4782	2.6181	2.6181	3.2019	3.2019	3.2019	3.2019
H3	1.0941	2.1071		1.8595	3.3403	4.3109	4.3109	4.1020	4.1020	5.1785	4.8499	4.8499	5.1785
H4	1.0941	2.1071	1.8595		3.3403	4.3109	4.3109	4.1020	4.1020	4.8499	5.1785	5.1785	4.8499
C5	2.6315	1.3174	3.3403	3.3403		1.5172	1.5172	2.1763	2.1763	2.1653	2.1653	2.1653	2.1653
C6	3.6646	2.4782	4.3109	4.3109	1.5172		2.5801	1.0970	3.5225	1.1027	1.1027	2.8503	2.8503
C7	3.6646	2.4782	4.3109	4.3109	1.5172	2.5801		3.5225	1.0970	2.8503	2.8503	1.1027	1.1027
H8	3.5250	2.6181	4.1020	4.1020	2.1763	1.0970	3.5225		4.3428	1.7856	1.7856	3.8492	3.8492
H9	3.5250	2.6181	4.1020	4.1020	2.1763	3.5225	1.0970	4.3428		3.8492	3.8492	1.7856	1.7856
H10	4.3886	3.2019	5.1785	4.8499	2.1653	1.1027	2.8503	1.7856	3.8492		1.7724	3.2110	2.6775
H11	4.3886	3.2019	4.8499	5.1785	2.1653	1.1027	2.8503	1.7856	3.8492	1.7724		2.6775	3.2110
H12	4.3886	3.2019	4.8499	5.1785	2.1653	2.8503	1.1027	3.8492	1.7856	3.2110	2.6775		1.7724
H13	4.3886	3.2019	5.1785	4.8499	2.1653	2.8503	1.1027	3.8492	1.7856	2.6775	3.2110	1.7724

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	180.000	C2	C1	H3	121.770
C2	C1	H4	121.770	C2	C5	C6	121.802
C2	C5	C7	121.802	H3	C1	H4	116.461
C5	C6	H8	111.612	C5	C6	H10	110.508
C5	C6	H11	110.508	C5	C7	H9	111.612
C5	C7	H12	110.508	C5	C7	H13	110.508
C6	C5	C7	116.396	H8	C6	H10	108.515
H8	C6	H11	108.515	H9	C7	H12	108.515
H9	C7	H13	108.515	H10	C6	H11	107.038
H12	C7	H13	107.038

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

using model chemistry: B97D3/6-31G*

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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	C	-0.558
2	C	0.286
3	H	0.162
4	H	0.162
5	C	-0.028
6	C	-0.496
7	C	-0.496
8	H	0.168
9	H	0.168
10	H	0.158
11	H	0.158
12	H	0.158
13	H	0.158

<r²>	143.844
(<r²>)^1/2	11.993

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

using model chemistry: B97D3/6-31G*

States and conformations

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