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	hartrees
Energy at 0K	-155.801349
Energy at 298.15K	-155.806337
HF Energy	-155.801349
Nuclear repulsion energy	102.324002

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3171	3027	17.14
2	A'	3159	3016	4.87
3	A'	3155	3013	0.01
4	A'	3054	2916	35.13
5	A'	2082	1988	47.59
6	A'	1508	1440	3.91
7	A'	1475	1408	10.85
8	A'	1409	1345	3.18
9	A'	1362	1301	7.43
10	A'	1162	1109	0.24
11	A'	1095	1045	3.07
12	A'	891	851	6.74
13	A'	877	837	64.58
14	A'	577	551	10.51
15	A'	212	202	2.10
16	A"	3238	3092	1.79
17	A"	3119	2978	15.94
18	A"	1484	1417	8.59
19	A"	1057	1009	0.78
20	A"	1020	973	0.08
21	A"	897	857	21.08
22	A"	543	518	4.87
23	A"	347	332	10.58
24	A"	166	158	0.98

Atom	x (Å)	y (Å)	z (Å)
C1	-0.679	1.831	0.000
C2	0.000	0.713	0.000
C3	0.678	-0.407	0.000
C4	0.070	-1.781	0.000
H5	-0.972	2.315	0.929
H6	-0.972	2.315	-0.929
H7	1.767	-0.343	0.000
H8	-1.021	-1.732	0.000
H9	0.391	-2.347	-0.882
H10	0.391	-2.347	0.882

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.3081	2.6169	3.6891	1.0876	1.0876	3.2721	3.5796	4.4025	4.4025
C2	1.3081		1.3088	2.4951	2.0915	2.0915	2.0580	2.6497	3.2087	3.2087
C3	2.6169	1.3088		1.5027	3.3155	3.3155	1.0908	2.1546	2.1507	2.1507
C4	3.6891	2.4951	1.5027		4.3276	4.3276	2.2242	1.0923	1.0960	1.0960
H5	1.0876	2.0915	3.3155	4.3276		1.8577	3.9277	4.1528	5.1841	4.8579
H6	1.0876	2.0915	3.3155	4.3276	1.8577		3.9277	4.1528	4.8579	5.1841
H7	3.2721	2.0580	1.0908	2.2242	3.9277	3.9277		3.1147	2.5861	2.5861
H8	3.5796	2.6497	2.1546	1.0923	4.1528	4.1528	3.1147		1.7749	1.7749
H9	4.4025	3.2087	2.1507	1.0960	5.1841	4.8579	2.5861	1.7749		1.7638
H10	4.4025	3.2087	2.1507	1.0960	4.8579	5.1841	2.5861	1.7749	1.7638

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.921	C2	C1	H5	121.349
C2	C1	H6	121.349	C2	C3	C4	124.970
C2	C3	H7	117.824	C3	C4	H8	111.273
C3	C4	H9	110.737	C3	C4	H10	110.737
C4	C3	H7	117.207	H5	C1	H6	117.302
H8	C4	H9	108.405	H8	C4	H10	108.405
H9	C4	H10	107.148

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

using model chemistry: HSEh1PBE/6-31+G**

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	-0.432
2	C	0.479
3	C	-0.423
4	C	-0.677
5	H	0.172
6	H	0.172
7	H	0.177
8	H	0.180
9	H	0.177
10	H	0.177

	x	y	z	Total
	0.051	-0.472	0.000	0.475
CHELPG
AIM
ESP

	x	y	z
x	6.555	-2.466	0.000
y	-2.466	10.638	0.000
z	0.000	0.000	5.070

<r²>	98.686
(<r²>)^1/2	9.934

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

using model chemistry: HSEh1PBE/6-31+G**

States and conformations

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