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	hartrees
Energy at 0K	-155.926328
Energy at 298.15K	-155.931201
HF Energy	-155.926328
Nuclear repulsion energy	102.242445

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3068	3028	24.35
2	A'	3056	3016	10.16
3	A'	3050	3010	0.53
4	A'	2964	2925	42.24
5	A'	2000	1974	42.19
6	A'	1472	1453	3.60
7	A'	1440	1421	8.70
8	A'	1374	1356	3.93
9	A'	1330	1313	8.52
10	A'	1126	1111	0.29
11	A'	1065	1051	3.15
12	A'	861	849	5.91
13	A'	839	828	49.77
14	A'	558	550	9.18
15	A'	201	198	1.76
16	A"	3123	3082	4.41
17	A"	3013	2973	21.06
18	A"	1454	1435	5.67
19	A"	1033	1019	1.06
20	A"	997	984	0.79
21	A"	871	860	16.88
22	A"	524	517	4.47
23	A"	324	320	8.29
24	A"	157	155	0.79

Atom	x (Å)	y (Å)	z (Å)
C1	-0.694	1.824	0.000
C2	0.000	0.715	0.000
C3	0.684	-0.399	0.000
C4	0.080	-1.782	0.000
H5	-0.995	2.307	0.928
H6	-0.995	2.307	-0.928
H7	1.774	-0.336	0.000
H8	-1.012	-1.736	0.000
H9	0.404	-2.347	-0.882
H10	0.404	-2.347	0.882

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.3077	2.6154	3.6873	1.0889	1.0889	3.2800	3.5735	4.4018	4.4018
C2	1.3077		1.3077	2.4981	2.0942	2.0942	2.0626	2.6516	3.2121	3.2121
C3	2.6154	1.3077		1.5090	3.3175	3.3175	1.0918	2.1597	2.1566	2.1566
C4	3.6873	2.4981	1.5090		4.3283	4.3283	2.2273	1.0926	1.0969	1.0969
H5	1.0889	2.0942	3.3175	4.3283		1.8560	3.9394	4.1480	5.1859	4.8598
H6	1.0889	2.0942	3.3175	4.3283	1.8560		3.9394	4.1480	4.8598	5.1859
H7	3.2800	2.0626	1.0918	2.2273	3.9394	3.9394		3.1180	2.5883	2.5883
H8	3.5735	2.6516	2.1597	1.0926	4.1480	4.1480	3.1180		1.7767	1.7767
H9	4.4018	3.2121	2.1566	1.0969	5.1859	4.8598	2.5883	1.7767		1.7650
H10	4.4018	3.2121	2.1566	1.0969	4.8598	5.1859	2.5883	1.7767	1.7650

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.135	C2	C1	H5	121.498
C2	C1	H6	121.498	C2	C3	C4	124.837
C2	C3	H7	118.295	C3	C4	H8	111.125
C3	C4	H9	110.691	C3	C4	H10	110.691
C4	C3	H7	116.868	H5	C1	H6	117.004
H8	C4	H9	108.484	H8	C4	H10	108.484
H9	C4	H10	107.242

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

using model chemistry: B97D3/6-311+G(3df,2p)

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	-0.478
2	C	0.639
3	C	-0.586
4	C	-0.351
5	H	0.148
6	H	0.148
7	H	0.113
8	H	0.113
9	H	0.127
10	H	0.127

	x	y	z	Total
	0.055	-0.475	0.000	0.478
CHELPG
AIM
ESP

	x	y	z
x	7.361	-2.230	0.000
y	-2.230	11.478	0.000
z	0.000	0.000	5.873

<r²>	98.825
(<r²>)^1/2	9.941

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

using model chemistry: B97D3/6-311+G(3df,2p)

States and conformations

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