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	hartrees
Energy at 0K	-155.931747
Energy at 298.15K	-155.936624
HF Energy	-155.931747
Nuclear repulsion energy	102.254235

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3073	3026	24.08
2	A'	3060	3013	9.92
3	A'	3055	3008	0.78
4	A'	2969	2924	42.75
5	A'	2001	1971	42.60
6	A'	1472	1450	3.31
7	A'	1440	1418	8.47
8	A'	1374	1353	3.89
9	A'	1331	1311	8.46
10	A'	1126	1109	0.28
11	A'	1066	1050	3.23
12	A'	861	848	5.51
13	A'	835	823	48.01
14	A'	557	548	9.32
15	A'	200	197	1.71
16	A"	3127	3079	4.48
17	A"	3018	2971	20.92
18	A"	1453	1431	5.43
19	A"	1036	1020	0.94
20	A"	997	982	0.93
21	A"	870	857	16.70
22	A"	522	514	4.44
23	A"	324	319	8.18
24	A"	158	155	0.76

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	-1.736	0.000
H9	0.403	-2.347	-0.882
H10	0.403	-2.347	0.882

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.3075	2.6152	3.6881	1.0888	1.0888	3.2785	3.5751	4.4022	4.4022
C2	1.3075		1.3076	2.4984	2.0935	2.0935	2.0616	2.6521	3.2120	3.2120
C3	2.6152	1.3076		1.5085	3.3166	3.3166	1.0915	2.1589	2.1558	2.1558
C4	3.6881	2.4984	1.5085		4.3287	4.3287	2.2264	1.0925	1.0969	1.0969
H5	1.0888	2.0935	3.3166	4.3287		1.8567	3.9372	4.1495	5.1860	4.8598
H6	1.0888	2.0935	3.3166	4.3287	1.8567		3.9372	4.1495	4.8598	5.1860
H7	3.2785	2.0616	1.0915	2.2264	3.9372	3.9372		3.1170	2.5869	2.5869
H8	3.5751	2.6521	2.1589	1.0925	4.1495	4.1495	3.1170		1.7769	1.7769
H9	4.4022	3.2120	2.1558	1.0969	5.1860	4.8598	2.5869	1.7769		1.7650
H10	4.4022	3.2120	2.1558	1.0969	4.8598	5.1860	2.5869	1.7769	1.7650

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.547	C2	C1	H5	121.499
C2	C1	H6	121.499	C2	C3	C4	124.895
C2	C3	H7	118.201	C3	C4	H8	111.195
C3	C4	H9	110.684	C3	C4	H10	110.684
C4	C3	H7	116.904	H5	C1	H6	117.003
H8	C4	H9	108.507	H8	C4	H10	108.507
H9	C4	H10	107.135

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

using model chemistry: B97D3/aug-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	-0.762
2	C	0.734
3	C	-0.417
4	C	-0.448
5	H	0.187
6	H	0.187
7	H	0.092
8	H	0.138
9	H	0.144
10	H	0.144

	x	y	z	Total
	0.053	-0.468	0.000	0.471
CHELPG
AIM
ESP

	x	y	z
x	7.468	-2.200	0.000
y	-2.200	11.592	0.000
z	0.000	0.000	6.008

<r²>	98.830
(<r²>)^1/2	9.941

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

using model chemistry: B97D3/aug-cc-pVTZ

States and conformations

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