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	hartrees
Energy at 0K	-155.760867
Energy at 298.15K	-155.765730
Nuclear repulsion energy	101.436630

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3076	3058	15.17
2	A'	3051	3033	3.78
3	A'	3048	3031	3.94
4	A'	2960	2943	35.35
5	A'	2026	2014	31.96
6	A'	1436	1428	2.97
7	A'	1397	1389	9.43
8	A'	1335	1327	2.29
9	A'	1300	1293	6.46
10	A'	1123	1116	0.25
11	A'	1048	1042	2.45
12	A'	864	859	6.53
13	A'	811	806	47.49
14	A'	553	550	5.88
15	A'	202	201	0.99
16	A"	3132	3114	2.73
17	A"	3022	3005	15.82
18	A"	1402	1394	6.01
19	A"	1004	998	0.01
20	A"	966	961	0.01
21	A"	855	851	15.38
22	A"	517	514	4.97
23	A"	330	328	4.62
24	A"	174	173	1.06

Atom	x (Å)	y (Å)	z (Å)
C1	-0.687	1.844	0.000
C2	0.000	0.719	0.000
C3	0.682	-0.411	0.000
C4	0.073	-1.792	0.000
H5	-0.985	2.336	0.941
H6	-0.985	2.336	-0.941
H7	1.787	-0.348	0.000
H8	-1.032	-1.748	0.000
H9	0.401	-2.369	-0.892
H10	0.401	-2.369	0.892

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.3182	2.6383	3.7146	1.1028	1.1028	3.3049	3.6087	4.4413	4.4413
C2	1.3182		1.3201	2.5118	2.1143	2.1143	2.0809	2.6741	3.2386	3.2386
C3	2.6383	1.3201		1.5087	3.3484	3.3484	1.1063	2.1737	2.1691	2.1691
C4	3.7146	2.5118	1.5087		4.3640	4.3640	2.2404	1.1065	1.1112	1.1112
H5	1.1028	2.1143	3.3484	4.3640		1.8819	3.9711	4.1913	5.2357	4.9047
H6	1.1028	2.1143	3.3484	4.3640	1.8819		3.9711	4.1913	4.9047	5.2357
H7	3.3049	2.0809	1.1063	2.2404	3.9711	3.9711		3.1472	2.6073	2.6073
H8	3.6087	2.6741	2.1737	1.1065	4.1913	4.1913	3.1472		1.7982	1.7982
H9	4.4413	3.2386	2.1691	1.1112	5.2357	4.9047	2.6073	1.7982		1.7833
H10	4.4413	3.2386	2.1691	1.1112	4.9047	5.2357	2.6073	1.7982	1.7833

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.720	C2	C1	H5	121.436
C2	C1	H6	121.436	C2	C3	C4	125.098
C2	C3	H7	117.831	C3	C4	H8	111.518
C3	C4	H9	110.861	C3	C4	H10	110.861
C4	C3	H7	117.071	H5	C1	H6	117.128
H8	C4	H9	108.358	H8	C4	H10	108.358
H9	C4	H10	106.714

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

using model chemistry: PBEPBE/cc-pVDZ

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	-0.107
2	C	0.100
3	C	-0.255
4	C	-0.011
5	H	0.056
6	H	0.056
7	H	0.029
8	H	0.032
9	H	0.050
10	H	0.050

	x	y	z	Total
	0.062	-0.451	0.000	0.455
CHELPG
AIM
ESP

	x	y	z
x	5.977	-2.597	0.000
y	-2.597	10.462	0.000
z	0.000	0.000	4.499

<r²>	99.888
(<r²>)^1/2	9.994

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

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

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