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	hartrees
Energy at 0K	-155.076827
Energy at 298.15K	-155.081737
Nuclear repulsion energy	102.399350

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3097	3039	8.71
2	A'	3071	3013	2.28
3	A'	3067	3010	1.97
4	A'	2979	2923	23.38
5	A'	2074	2035	33.34
6	A'	1462	1434	3.56
7	A'	1418	1392	11.89
8	A'	1348	1323	3.00
9	A'	1312	1288	3.33
10	A'	1137	1116	0.37
11	A'	1060	1040	2.50
12	A'	879	863	8.65
13	A'	821	806	58.24
14	A'	570	559	6.37
15	A'	205	202	1.01
16	A"	3147	3088	1.16
17	A"	3046	2989	10.84
18	A"	1424	1397	8.67
19	A"	1008	989	0.10
20	A"	975	956	0.32
21	A"	864	848	17.73
22	A"	528	518	5.68
23	A"	351	344	5.64
24	A"	174	171	1.10

Atom	x (Å)	y (Å)	z (Å)
C1	-0.680	1.824	0.000
C2	0.000	0.710	0.000
C3	0.678	-0.409	0.000
C4	0.073	-1.770	0.000
H5	-0.980	2.315	0.934
H6	-0.980	2.315	-0.934
H7	1.777	-0.346	0.000
H8	-1.026	-1.718	0.000
H9	0.392	-2.348	-0.886
H10	0.392	-2.348	0.886

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.3054	2.6135	3.6720	1.0969	1.0969	3.2782	3.5591	4.3974	4.3974
C2	1.3054		1.3081	2.4809	2.0997	2.0997	2.0669	2.6361	3.2074	3.2074
C3	2.6135	1.3081		1.4896	3.3225	3.3225	1.1004	2.1492	2.1509	2.1509
C4	3.6720	2.4809	1.4896		4.3205	4.3205	2.2204	1.1003	1.1045	1.1045
H5	1.0969	2.0997	3.3225	4.3205		1.8683	3.9435	4.1403	5.1897	4.8604
H6	1.0969	2.0997	3.3225	4.3205	1.8683		3.9435	4.1403	4.8604	5.1897
H7	3.2782	2.0669	1.1004	2.2204	3.9435	3.9435		3.1207	2.5903	2.5903
H8	3.5591	2.6361	2.1492	1.1003	4.1403	4.1403	3.1207		1.7862	1.7862
H9	4.3974	3.2074	2.1509	1.1045	5.1897	4.8604	2.5903	1.7862		1.7715
H10	4.3974	3.2074	2.1509	1.1045	4.8604	5.1897	2.5903	1.7862	1.7715

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.814	C2	C1	H5	121.616
C2	C1	H6	121.616	C2	C3	C4	124.809
C2	C3	H7	117.959	C3	C4	H8	111.278
C3	C4	H9	111.154	C3	C4	H10	111.154
C4	C3	H7	117.232	H5	C1	H6	116.768
H8	C4	H9	108.222	H8	C4	H10	108.222
H9	C4	H10	106.628

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

using model chemistry: LSDA/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	-0.502
2	C	0.335
3	C	-0.291
4	C	-0.452
5	H	0.150
6	H	0.150
7	H	0.142
8	H	0.155
9	H	0.156
10	H	0.156

	x	y	z	Total
	0.054	-0.444	0.000	0.447
CHELPG
AIM
ESP

	x	y	z
x	5.593	-2.592	0.000
y	-2.592	9.854	0.000
z	0.000	0.000	4.260

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/6-31G**

States and conformations

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