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	hartrees
Energy at 0K	-155.765606
Energy at 298.15K	-155.770489
Nuclear repulsion energy	101.907054

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3080	3048	16.42
2	A'	3061	3030	5.49
3	A'	3057	3025	2.32
4	A'	2966	2935	31.75
5	A'	2026	2005	27.22
6	A'	1456	1441	2.33
7	A'	1423	1408	7.13
8	A'	1349	1335	2.77
9	A'	1317	1304	7.04
10	A'	1128	1116	0.11
11	A'	1054	1044	2.81
12	A'	862	854	5.78
13	A'	823	814	45.04
14	A'	557	551	5.73
15	A'	202	200	0.79
16	A"	3132	3100	3.24
17	A"	3023	2992	16.69
18	A"	1432	1417	5.00
19	A"	1016	1006	0.07
20	A"	981	971	0.08
21	A"	868	859	13.24
22	A"	521	516	4.39
23	A"	337	333	4.62
24	A"	172	171	0.74

Atom	x (Å)	y (Å)	z (Å)
C1	-0.682	1.835	0.000
C2	0.000	0.716	0.000
C3	0.680	-0.406	0.000
C4	0.072	-1.787	0.000
H5	-0.981	2.327	0.932
H6	-0.981	2.327	-0.932
H7	1.777	-0.349	0.000
H8	-1.027	-1.740	0.000
H9	0.396	-2.360	-0.886
H10	0.396	-2.360	0.886

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.3105	2.6229	3.6997	1.0951	1.0951	3.2893	3.5915	4.4212	4.4212
C2	1.3105		1.3123	2.5041	2.1035	2.1035	2.0720	2.6619	3.2257	3.2257
C3	2.6229	1.3123		1.5090	3.3312	3.3312	1.0983	2.1662	2.1643	2.1643
C4	3.6997	2.5041	1.5090		4.3473	4.3473	2.2305	1.0994	1.1042	1.1042
H5	1.0951	2.1035	3.3312	4.3473		1.8634	3.9544	4.1722	5.2122	4.8851
H6	1.0951	2.1035	3.3312	4.3473	1.8634		3.9544	4.1722	4.8851	5.2122
H7	3.2893	2.0720	1.0983	2.2305	3.9544	3.9544		3.1297	2.5954	2.5954
H8	3.5915	2.6619	2.1662	1.0994	4.1722	4.1722	3.1297		1.7872	1.7872
H9	4.4212	3.2257	2.1643	1.1042	5.2122	4.8851	2.5954	1.7872		1.7729
H10	4.4212	3.2257	2.1643	1.1042	4.8851	5.2122	2.5954	1.7872	1.7729

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.854	C2	C1	H5	121.698
C2	C1	H6	121.698	C2	C3	C4	124.993
C2	C3	H7	118.258	C3	C4	H8	111.330
C3	C4	H9	110.886	C3	C4	H10	110.886
C4	C3	H7	116.749	H5	C1	H6	116.604
H8	C4	H9	108.393	H8	C4	H10	108.393
H9	C4	H10	106.795

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

using model chemistry: PBEPBE/6-31G(2df,p)

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	-0.517
2	C	0.421
3	C	-0.282
4	C	-0.442
5	H	0.140
6	H	0.140
7	H	0.120
8	H	0.139
9	H	0.141
10	H	0.141

	x	y	z	Total
	0.058	-0.426	0.000	0.430
CHELPG
AIM
ESP

	x	y	z
x	5.861	-2.452	0.000
y	-2.452	10.141	0.000
z	0.000	0.000	4.555

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: PBEPBE/6-31G(2df,p)

States and conformations

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