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	hartrees
Energy at 0K	-154.975618
Energy at 298.15K	-154.981225
Nuclear repulsion energy	104.547626

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3364	3056	0.00
2	A_g	3293	2992	0.00
3	A_g	3276	2977	0.00
4	A_g	1858	1688	0.00
5	A_g	1592	1447	0.00
6	A_g	1417	1288	0.00
7	A_g	1311	1192	0.00
8	A_g	950	863	0.00
9	A_g	548	498	0.00
10	A_u	1150	1044	31.43
11	A_u	1068	971	109.18
12	A_u	584	531	15.33
13	A_u	172	156	0.64
14	B_g	1112	1010	0.00
15	B_g	1062	965	0.00
16	B_g	851	773	0.00
17	B_u	3365	3057	29.13
18	B_u	3297	2996	10.52
19	B_u	3280	2981	17.62
20	B_u	1780	1618	32.02
21	B_u	1524	1385	3.59
22	B_u	1424	1294	1.89
23	B_u	1078	980	2.17
24	B_u	319	290	3.89

Atom	x (Å)	y (Å)
C1	-0.326	0.656
C2	0.326	-0.656
C3	0.326	1.803
C4	-0.326	-1.803
H5	-1.402	0.656
H6	1.402	-0.656
H7	-0.193	2.743
H8	1.400	1.842
H9	0.193	-2.743
H10	-1.400	-1.842

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.4643	1.3197	2.4590	1.0765	2.1693	2.0914	2.0941	3.4379	2.7186
C2	1.4643		2.4590	1.3197	2.1693	1.0765	3.4379	2.7186	2.0914	2.0941
C3	1.3197	2.4590		3.6650	2.0744	2.6843	1.0732	1.0750	4.5482	4.0329
C4	2.4590	1.3197	3.6650		2.6843	2.0744	4.5482	4.0329	1.0732	1.0750
H5	1.0765	2.1693	2.0744	2.6843		3.0960	2.4123	3.0430	3.7543	2.4973
H6	2.1693	1.0765	2.6843	2.0744	3.0960		3.7543	2.4973	2.4123	3.0430
H7	2.0914	3.4379	1.0732	4.5482	2.4123	3.7543		1.8302	5.4993	4.7408
H8	2.0941	2.7186	1.0750	4.0329	3.0430	2.4973	1.8302		4.7408	4.6268
H9	3.4379	2.0914	4.5482	1.0732	3.7543	2.4123	5.4993	4.7408		1.8302
H10	2.7186	2.0941	4.0329	1.0750	2.4973	3.0430	4.7408	4.6268	1.8302

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	123.994	C1	C2	H6	116.421
C1	C3	H7	121.521	C1	C3	H8	121.627
C2	C1	C3	123.994	C2	C1	H5	116.421
C2	C4	H9	121.521	C2	C4	H10	121.627
C3	C1	H5	119.585	C4	C2	H6	119.585
H7	C3	H8	116.852	H9	C4	H10	116.852

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

using model chemistry: HF/6-311+G(3df,2p)

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	0.060
2	C	0.060
3	C	-0.410
4	C	-0.410
5	H	0.103
6	H	0.103
7	H	0.128
8	H	0.118
9	H	0.128
10	H	0.118

	x	y	z
x	6.756	1.800	0.000
y	1.800	12.098	0.000
z	0.000	0.000	5.381

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: HF/6-311+G(3df,2p)

States and conformations

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