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	hartrees
Energy at 0K	-154.902163
Energy at 298.15K	-154.907066
Nuclear repulsion energy	101.614861

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3082	3054	16.28
2	A'	3058	3030	3.91
3	A'	3056	3029	1.91
4	A'	2973	2946	26.31
5	A'	2026	2008	24.32
6	A'	1516	1502	4.23
7	A'	1473	1460	6.50
8	A'	1405	1393	4.07
9	A'	1353	1340	3.60
10	A'	1140	1129	0.78
11	A'	1083	1073	6.83
12	A'	864	856	15.69
13	A'	856	849	62.54
14	A'	558	553	5.68
15	A'	200	198	1.51
16	A"	3125	3096	4.91
17	A"	3026	2998	17.89
18	A"	1505	1492	9.40
19	A"	1059	1049	0.79
20	A"	1027	1018	0.50
21	A"	880	872	22.83
22	A"	524	520	8.46
23	A"	319	316	6.44
24	A"	169	167	1.09

Atom	x (Å)	y (Å)	z (Å)
C1	-0.697	1.831	0.000
C2	0.000	0.718	0.000
C3	0.694	-0.400	0.000
C4	0.077	-1.791	0.000
H5	-1.004	2.320	0.933
H6	-1.004	2.320	-0.933
H7	1.792	-0.349	0.000
H8	-1.023	-1.728	0.000
H9	0.401	-2.358	-0.893
H10	0.401	-2.358	0.893

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.3139	2.6294	3.7037	1.0967	1.0967	3.3095	3.5745	4.4215	4.4215
C2	1.3139		1.3154	2.5096	2.1084	2.1084	2.0856	2.6515	3.2273	3.2273
C3	2.6294	1.3154		1.5217	3.3392	3.3392	1.0993	2.1710	2.1717	2.1717
C4	3.7037	2.5096	1.5217		4.3517	4.3517	2.2406	1.1015	1.1062	1.1062
H5	1.0967	2.1084	3.3392	4.3517		1.8654	3.9765	4.1548	5.2142	4.8843
H6	1.0967	2.1084	3.3392	4.3517	1.8654		3.9765	4.1548	4.8843	5.2142
H7	3.3095	2.0856	1.0993	2.2406	3.9765	3.9765		3.1348	2.6013	2.6013
H8	3.5745	2.6515	2.1710	1.1015	4.1548	4.1548	3.1348		1.7945	1.7945
H9	4.4215	3.2273	2.1717	1.1062	5.2142	4.8843	2.6013	1.7945		1.7859
H10	4.4215	3.2273	2.1717	1.1062	4.8843	5.2142	2.6013	1.7945	1.7859

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.773	C2	C1	H5	121.742
C2	C1	H6	121.742	C2	C3	C4	124.234
C2	C3	H7	119.199	C3	C4	H8	110.689
C3	C4	H9	110.465	C3	C4	H10	110.465
C4	C3	H7	116.566	H5	C1	H6	116.517
H8	C4	H9	108.748	H8	C4	H10	108.748
H9	C4	H10	107.645

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

using model chemistry: PBEPBE/3-21G

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	-0.528
2	C	0.187
3	C	-0.345
4	C	-0.632
5	H	0.219
6	H	0.219
7	H	0.220
8	H	0.221
9	H	0.219
10	H	0.219

	x	y	z	Total
	0.024	-0.414	0.000	0.415
CHELPG
AIM
ESP

	x	y	z
x	5.134	-2.669	0.000
y	-2.669	9.267	0.000
z	0.000	0.000	3.758

<r²>	99.296
(<r²>)^1/2	9.965

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

using model chemistry: PBEPBE/3-21G

States and conformations

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