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	hartrees
Energy at 0K	-155.974042
Energy at 298.15K	-155.978997
HF Energy	-155.974042
Nuclear repulsion energy	102.827572

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3163	3026	11.50
2	A'	3153	3016	4.69
3	A'	3145	3008	4.93
4	A'	3049	2917	33.44
5	A'	2082	1991	59.69
6	A'	1512	1446	3.60
7	A'	1482	1417	10.63
8	A'	1409	1348	3.55
9	A'	1369	1309	7.77
10	A'	1157	1107	0.16
11	A'	1098	1050	3.16
12	A'	889	850	21.08
13	A'	882	844	37.04
14	A'	579	554	11.05
15	A'	209	200	1.75
16	A"	3232	3092	1.66
17	A"	3108	2973	16.21
18	A"	1482	1418	6.80
19	A"	1063	1016	1.03
20	A"	1034	989	1.19
21	A"	891	853	18.37
22	A"	532	508	4.03
23	A"	346	331	9.62
24	A"	137	131	0.53

Atom	x (Å)	y (Å)	z (Å)
C1	-0.699	1.808	0.000
C2	0.000	0.712	0.000
C3	0.684	-0.393	0.000
C4	0.084	-1.771	0.000
H5	-0.996	2.284	0.926
H6	-0.996	2.284	-0.926
H7	1.767	-0.322	0.000
H8	-1.004	-1.724	0.000
H9	0.407	-2.329	-0.880
H10	0.407	-2.329	0.880

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.3000	2.5993	3.6631	1.0830	1.0830	3.2585	3.5447	4.3715	4.3715
C2	1.3000		1.2994	2.4838	2.0789	2.0789	2.0475	2.6340	3.1914	3.1914
C3	2.5993	1.2994		1.5031	3.2934	3.2934	1.0855	2.1493	2.1445	2.1445
C4	3.6631	2.4838	1.5031		4.2967	4.2967	2.2215	1.0881	1.0910	1.0910
H5	1.0830	2.0789	3.2934	4.2967		1.8526	3.9096	4.1129	5.1485	4.8215
H6	1.0830	2.0789	3.2934	4.2967	1.8526		3.9096	4.1129	4.8215	5.1485
H7	3.2585	2.0475	1.0855	2.2215	3.9096	3.9096		3.1054	2.5793	2.5793
H8	3.5447	2.6340	2.1493	1.0881	4.1129	4.1129	3.1054		1.7693	1.7693
H9	4.3715	3.1914	2.1445	1.0910	5.1485	4.8215	2.5793	1.7693		1.7597
H10	4.3715	3.1914	2.1445	1.0910	4.8215	5.1485	2.5793	1.7693	1.7597

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.264	C2	C1	H5	121.205
C2	C1	H6	121.205	C2	C3	C4	124.663
C2	C3	H7	118.024	C3	C4	H8	111.078
C3	C4	H9	110.512	C3	C4	H10	110.512
C4	C3	H7	117.313	H5	C1	H6	117.588
H8	C4	H9	108.569	H8	C4	H10	108.569
H9	C4	H10	107.496

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

using model chemistry: wB97X-D/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	-0.996
2	C	0.667
3	C	-0.505
4	C	-0.802
5	H	0.305
6	H	0.305
7	H	0.279
8	H	0.250
9	H	0.249
10	H	0.249

	x	y	z	Total
	0.056	-0.451	0.000	0.455
CHELPG
AIM
ESP

	x	y	z
x	7.192	-2.115	0.000
y	-2.115	10.959	0.000
z	0.000	0.000	5.814

<r²>	97.641
(<r²>)^1/2	9.881

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

using model chemistry: wB97X-D/aug-cc-pVTZ

States and conformations

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