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	hartrees
Energy at 0K	-156.042580
Energy at 298.15K	-156.047568
HF Energy	-156.042580
Nuclear repulsion energy	102.595150

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3125	3008	17.41
2	A'	3118	3002	7.14
3	A'	3109	2993	0.81
4	A'	3023	2910	35.24
5	A'	2049	1973	47.39
6	A'	1506	1450	3.04
7	A'	1476	1421	9.15
8	A'	1410	1357	3.35
9	A'	1365	1314	8.08
10	A'	1151	1108	0.22
11	A'	1093	1052	2.88
12	A'	882	849	33.45
13	A'	877	844	23.60
14	A'	574	553	9.28
15	A'	212	204	1.56
16	A"	3188	3069	2.67
17	A"	3068	2953	18.82
18	A"	1484	1429	6.12
19	A"	1063	1023	1.00
20	A"	1026	988	0.46
21	A"	899	866	17.68
22	A"	543	523	4.03
23	A"	342	329	7.99
24	A"	166	160	0.72

Atom	x (Å)	y (Å)	z (Å)
C1	-0.682	1.823	0.000
C2	0.000	0.713	0.000
C3	0.678	-0.399	0.000
C4	0.074	-1.779	0.000
H5	-0.981	2.303	0.925
H6	-0.981	2.303	-0.925
H7	1.763	-0.337	0.000
H8	-1.013	-1.733	0.000
H9	0.396	-2.342	-0.879
H10	0.396	-2.342	0.879

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.3027	2.6052	3.6810	1.0840	1.0840	3.2627	3.5713	4.3910	4.3910
C2	1.3027		1.3025	2.4937	2.0843	2.0843	2.0523	2.6476	3.2035	3.2035
C3	2.6052	1.3025		1.5072	3.3025	3.3025	1.0868	2.1545	2.1514	2.1514
C4	3.6810	2.4937	1.5072		4.3165	4.3165	2.2215	1.0884	1.0922	1.0922
H5	1.0840	2.0843	3.3025	4.3165		1.8500	3.9184	4.1403	5.1693	4.8444
H6	1.0840	2.0843	3.3025	4.3165	1.8500		3.9184	4.1403	4.8444	5.1693
H7	3.2627	2.0523	1.0868	2.2215	3.9184	3.9184		3.1079	2.5813	2.5813
H8	3.5713	2.6476	2.1545	1.0884	4.1403	4.1403	3.1079		1.7691	1.7691
H9	4.3910	3.2035	2.1514	1.0922	5.1693	4.8444	2.5813	1.7691		1.7586
H10	4.3910	3.2035	2.1514	1.0922	4.8444	5.1693	2.5813	1.7691	1.7586

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.812	C2	C1	H5	121.422
C2	C1	H6	121.422	C2	C3	C4	124.973
C2	C3	H7	118.125	C3	C4	H8	111.187
C3	C4	H9	110.702	C3	C4	H10	110.702
C4	C3	H7	116.902	H5	C1	H6	117.155
H8	C4	H9	108.446	H8	C4	H10	108.446
H9	C4	H10	107.229

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

using model chemistry: B3LYP/Def2TZVPP

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	-0.251
2	C	0.023
3	C	-0.180
4	C	-0.193
5	H	0.116
6	H	0.116
7	H	0.107
8	H	0.086
9	H	0.088
10	H	0.088

	x	y	z	Total
	0.057	-0.450	0.000	0.454
CHELPG
AIM
ESP

	x	y	z
x	6.768	-2.333	0.000
y	-2.333	10.927	0.000
z	0.000	0.000	5.339

<r²>	98.437
(<r²>)^1/2	9.922

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

using model chemistry: B3LYP/Def2TZVPP

States and conformations

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