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	hartrees
Energy at 0K	-155.930267
Energy at 298.15K	-155.935151
HF Energy	-155.930267
Nuclear repulsion energy	102.257023

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3073	3030	26.60
2	A'	3060	3017	9.99
3	A'	3055	3012	1.11
4	A'	2969	2927	41.90
5	A'	2007	1979	37.87
6	A'	1473	1453	2.91
7	A'	1441	1421	7.86
8	A'	1375	1355	3.71
9	A'	1333	1314	7.69
10	A'	1127	1111	0.22
11	A'	1067	1052	3.06
12	A'	861	849	5.51
13	A'	834	823	47.96
14	A'	558	550	7.72
15	A'	201	198	1.30
16	A"	3127	3083	5.71
17	A"	3017	2975	23.83
18	A"	1454	1434	5.17
19	A"	1035	1021	0.50
20	A"	997	983	0.38
21	A"	871	859	16.19
22	A"	522	515	4.58
23	A"	325	321	6.58
24	A"	159	157	0.73

Atom	x (Å)	y (Å)	z (Å)
C1	-0.692	1.825	0.000
C2	0.000	0.715	0.000
C3	0.683	-0.400	0.000
C4	0.078	-1.782	0.000
H5	-0.991	2.309	0.928
H6	-0.991	2.309	-0.928
H7	1.773	-0.338	0.000
H8	-1.013	-1.735	0.000
H9	0.402	-2.347	-0.882
H10	0.402	-2.347	0.882

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.3073	2.6149	3.6877	1.0889	1.0889	3.2787	3.5741	4.4023	4.4023
C2	1.3073		1.3076	2.4983	2.0936	2.0936	2.0620	2.6514	3.2124	3.2124
C3	2.6149	1.3076		1.5084	3.3167	3.3167	1.0916	2.1586	2.1564	2.1564
C4	3.6877	2.4983	1.5084		4.3286	4.3286	2.2262	1.0926	1.0970	1.0970
H5	1.0889	2.0936	3.3167	4.3286		1.8565	3.9378	4.1487	5.1863	4.8602
H6	1.0889	2.0936	3.3167	4.3286	1.8565		3.9378	4.1487	4.8602	5.1863
H7	3.2787	2.0620	1.0916	2.2262	3.9378	3.9378		3.1167	2.5874	2.5874
H8	3.5741	2.6514	2.1586	1.0926	4.1487	4.1487	3.1167		1.7769	1.7769
H9	4.4023	3.2124	2.1564	1.0970	5.1863	4.8602	2.5874	1.7769		1.7649
H10	4.4023	3.2124	2.1564	1.0970	4.8602	5.1863	2.5874	1.7769	1.7649

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.214	C2	C1	H5	121.476
C2	C1	H6	121.476	C2	C3	C4	124.880
C2	C3	H7	118.288	C3	C4	H8	111.069
C3	C4	H9	110.708	C3	C4	H10	110.708
C4	C3	H7	116.831	H5	C1	H6	117.047
H8	C4	H9	108.500	H8	C4	H10	108.500
H9	C4	H10	107.234

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

using model chemistry: B97D3/cc-pVTZ

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	-0.314
2	C	0.051
3	C	-0.118
4	C	-0.222
5	H	0.110
6	H	0.110
7	H	0.113
8	H	0.091
9	H	0.089
10	H	0.089

	x	y	z	Total
	0.057	-0.447	0.000	0.450
CHELPG
AIM
ESP

	x	y	z
x	6.661	-2.437	0.000
y	-2.437	10.943	0.000
z	0.000	0.000	5.154

<r²>	98.698
(<r²>)^1/2	9.935

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

using model chemistry: B97D3/cc-pVTZ

States and conformations

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