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	hartrees
Energy at 0K	-154.935522
Energy at 298.15K	-154.940558
HF Energy	-154.935522
Nuclear repulsion energy	102.404950

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3171	3054	14.33
2	A'	3154	3038	2.91
3	A'	3152	3036	0.07
4	A'	3060	2948	24.30
5	A'	2106	2029	30.72
6	A'	1561	1503	4.29
7	A'	1520	1464	7.72
8	A'	1456	1402	4.83
9	A'	1400	1349	3.62
10	A'	1178	1135	0.61
11	A'	1124	1083	7.07
12	A'	917	884	77.68
13	A'	893	860	5.59
14	A'	582	561	6.84
15	A'	210	203	1.70
16	A"	3226	3107	3.27
17	A"	3117	3003	16.13
18	A"	1550	1493	10.70
19	A"	1100	1060	0.30
20	A"	1068	1029	0.78
21	A"	921	888	25.43
22	A"	552	531	7.80
23	A"	337	325	7.73
24	A"	168	162	0.96

Atom	x (Å)	y (Å)	z (Å)
C1	-0.690	1.818	0.000
C2	0.000	0.712	0.000
C3	0.688	-0.397	0.000
C4	0.074	-1.778	0.000
H5	-0.992	2.302	0.926
H6	-0.992	2.302	-0.926
H7	1.777	-0.343	0.000
H8	-1.017	-1.716	0.000
H9	0.394	-2.341	-0.886
H10	0.394	-2.341	0.886

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.3039	2.6087	3.6762	1.0876	1.0876	3.2798	3.5498	4.3883	4.3883
C2	1.3039		1.3048	2.4906	2.0901	2.0901	2.0665	2.6328	3.2028	3.2028
C3	2.6087	1.3048		1.5111	3.3106	3.3106	1.0903	2.1563	2.1564	2.1564
C4	3.6762	2.4906	1.5111		4.3167	4.3167	2.2266	1.0932	1.0973	1.0973
H5	1.0876	2.0901	3.3106	4.3167		1.8529	3.9391	4.1235	5.1725	4.8448
H6	1.0876	2.0901	3.3106	4.3167	1.8529		3.9391	4.1235	4.8448	5.1725
H7	3.2798	2.0665	1.0903	2.2266	3.9391	3.9391		3.1136	2.5861	2.5861
H8	3.5498	2.6328	2.1563	1.0932	4.1235	4.1235	3.1136		1.7794	1.7794
H9	4.3883	3.2028	2.1564	1.0973	5.1725	4.8448	2.5861	1.7794		1.7718
H10	4.3883	3.2028	2.1564	1.0973	4.8448	5.1725	2.5861	1.7794	1.7718

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.871	C2	C1	H5	121.586
C2	C1	H6	121.586	C2	C3	C4	124.213
C2	C3	H7	118.995	C3	C4	H8	110.756
C3	C4	H9	110.518	C3	C4	H10	110.518
C4	C3	H7	116.792	H5	C1	H6	116.827
H8	C4	H9	108.646	H8	C4	H10	108.646
H9	C4	H10	107.670

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

using model chemistry: HSEh1PBE/3-21G

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	-0.533
2	C	0.147
3	C	-0.348
4	C	-0.661
5	H	0.233
6	H	0.233
7	H	0.238
8	H	0.232
9	H	0.229
10	H	0.229

	x	y	z	Total
	0.028	-0.396	0.000	0.397
CHELPG
AIM
ESP

	x	y	z
x	5.022	-2.650	0.000
y	-2.650	9.002	0.000
z	0.000	0.000	3.666

<r²>	98.002
(<r²>)^1/2	9.900

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

using model chemistry: HSEh1PBE/3-21G

States and conformations

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