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	hartrees
Energy at 0K	-155.792034
Energy at 298.15K	-155.797395
HF Energy	-155.623375
Nuclear repulsion energy	103.587534

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3281	3114	0.00
2	A_g	3196	3034	0.00
3	A_g	3180	3018	0.00
4	A_g	1736	1648	0.00
5	A_g	1511	1434	0.00
6	A_g	1339	1271	0.00
7	A_g	1252	1189	0.00
8	A_g	915	869	0.00
9	A_g	518	492	0.00
10	A_u	1066	1012	30.72
11	A_u	928	881	78.41
12	A_u	541	514	8.80
13	A_u	172	164	0.22
14	B_g	1006	955	0.00
15	B_g	931	883	0.00
16	B_g	781	742	0.00
17	B_u	3281	3115	29.77
18	B_u	3195	3033	6.63
19	B_u	3188	3026	29.37
20	B_u	1678	1593	10.87
21	B_u	1446	1373	2.53
22	B_u	1343	1275	2.15
23	B_u	1020	968	2.35
24	B_u	296	281	2.45

Atom	x (Å)	y (Å)
C1	-0.328	0.651
C2	0.328	-0.651
C3	0.328	1.822
C4	-0.328	-1.822
H5	-1.416	0.645
H6	1.416	-0.645
H7	-0.198	2.770
H8	1.413	1.864
H9	0.198	-2.770
H10	-1.413	-1.864

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.4575	1.3416	2.4727	1.0888	2.1729	2.1228	2.1214	3.4609	2.7392
C2	1.4575		2.4727	1.3416	2.1729	1.0888	3.4609	2.7392	2.1228	2.1214
C3	1.3416	2.4727		3.7019	2.1035	2.6966	1.0839	1.0860	4.5934	4.0760
C4	2.4727	1.3416	3.7019		2.6966	2.1035	4.5934	4.0760	1.0839	1.0860
H5	1.0888	2.1729	2.1035	2.6966		3.1128	2.4491	3.0804	3.7774	2.5094
H6	2.1729	1.0888	2.6966	2.1035	3.1128		3.7774	2.5094	2.4491	3.0804
H7	2.1228	3.4609	1.0839	4.5934	2.4491	3.7774		1.8477	5.5537	4.7905
H8	2.1214	2.7392	1.0860	4.0760	3.0804	2.5094	1.8477		4.7905	4.6779
H9	3.4609	2.1228	4.5934	1.0839	3.7774	2.4491	5.5537	4.7905		1.8477
H10	2.7392	2.1214	4.0760	1.0860	2.5094	3.0804	4.7905	4.6779	1.8477

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	124.062	C1	C2	H6	116.411
C1	C3	H7	121.780	C1	C3	H8	121.464
C2	C1	C3	124.062	C2	C1	H5	116.411
C2	C4	H9	121.780	C2	C4	H10	121.464
C3	C1	H5	119.527	C4	C2	H6	119.527
H7	C3	H8	116.756	H9	C4	H10	116.756

All results from a given calculation for CH₂CHCHCH₂ (1,3-Butadiene)

using model chemistry: B2PLYP/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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Number	Element	Mulliken
1	C	-0.095
2	C	-0.095
3	C	-0.377
4	C	-0.377
5	H	0.153
6	H	0.153
7	H	0.162
8	H	0.158
9	H	0.162
10	H	0.158

	x	y	z
x	6.013	1.456	0.000
y	1.456	10.824	0.000
z	0.000	0.000	2.270

<r²>	94.038
(<r²>)^1/2	9.697

All results from a given calculation for CH2CHCHCH2 (1,3-Butadiene)

using model chemistry: B2PLYP/6-31G*

States and conformations

All results from a given calculation for CH₂CHCHCH₂ (1,3-Butadiene)