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	hartrees
Energy at 0K	-155.999259
Energy at 298.15K	-156.004218
HF Energy	-155.999259
Nuclear repulsion energy	102.013578

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3146	3028	25.88
2	A'	3137	3019	9.19
3	A'	3131	3013	0.04
4	A'	3035	2921	42.91
5	A'	2047	1970	40.76
6	A'	1520	1463	3.70
7	A'	1486	1431	6.04
8	A'	1418	1365	3.44
9	A'	1367	1316	10.06
10	A'	1153	1110	0.21
11	A'	1093	1052	3.31
12	A'	879	846	9.70
13	A'	867	835	57.67
14	A'	567	545	9.80
15	A'	208	200	1.96
16	A"	3212	3091	4.29
17	A"	3090	2975	22.84
18	A"	1503	1446	6.37
19	A"	1060	1020	1.36
20	A"	1024	985	0.23
21	A"	894	861	19.52
22	A"	534	514	4.96
23	A"	340	328	9.81
24	A"	167	160	0.93

Atom	x (Å)	y (Å)	z (Å)
C1	-0.679	1.841	0.000
C2	0.000	0.716	0.000
C3	0.680	-0.408	0.000
C4	0.069	-1.791	0.000
H5	-0.976	2.325	0.928
H6	-0.976	2.325	-0.928
H7	1.770	-0.351	0.000
H8	-1.022	-1.739	0.000
H9	0.391	-2.355	-0.883
H10	0.391	-2.355	0.883

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.3137	2.6274	3.7081	1.0880	1.0880	3.2867	3.5960	4.4194	4.4194
C2	1.3137		1.3137	2.5082	2.0982	2.0982	2.0669	2.6593	3.2196	3.2196
C3	2.6274	1.3137		1.5128	3.3275	3.3275	1.0910	2.1615	2.1581	2.1581
C4	3.7081	2.5082	1.5128		4.3471	4.3471	2.2288	1.0924	1.0964	1.0964
H5	1.0880	2.0982	3.3275	4.3471		1.8559	3.9450	4.1690	5.2014	4.8761
H6	1.0880	2.0982	3.3275	4.3471	1.8559		3.9450	4.1690	4.8761	5.2014
H7	3.2867	2.0669	1.0910	2.2288	3.9450	3.9450		3.1182	2.5882	2.5882
H8	3.5960	2.6593	2.1615	1.0924	4.1690	4.1690	3.1182		1.7769	1.7769
H9	4.4194	3.2196	2.1581	1.0964	5.2014	4.8761	2.5882	1.7769		1.7666
H10	4.4194	3.2196	2.1581	1.0964	4.8761	5.2014	2.5882	1.7769	1.7666

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.923	C2	C1	H5	121.475
C2	C1	H6	121.475	C2	C3	C4	124.952
C2	C3	H7	118.236	C3	C4	H8	111.104
C3	C4	H9	110.597	C3	C4	H10	110.597
C4	C3	H7	116.812	H5	C1	H6	117.048
H8	C4	H9	108.543	H8	C4	H10	108.543
H9	C4	H10	107.343

All results from a given calculation for CH₂CCHCH₃ (1,2-Butadiene)

using model chemistry: TPSSh/6-31+G**

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	-0.472
2	C	0.516
3	C	-0.408
4	C	-0.634
5	H	0.164
6	H	0.164
7	H	0.169
8	H	0.170
9	H	0.165
10	H	0.165

	x	y	z
x	6.604	-2.476	0.000
y	-2.476	10.753	0.000
z	0.000	0.000	5.099

<r²>	99.270
(<r²>)^1/2	9.963

All results from a given calculation for CH2CCHCH3 (1,2-Butadiene)

using model chemistry: TPSSh/6-31+G**

States and conformations

All results from a given calculation for CH₂CCHCH₃ (1,2-Butadiene)