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	hartrees
Energy at 0K	-155.815476
Energy at 298.15K	-155.820341
HF Energy	-155.815476
Nuclear repulsion energy	102.066522

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3066	3029	16.23
2	A'	3051	3014	5.75
3	A'	3045	3008	0.88
4	A'	2961	2925	32.63
5	A'	2002	1978	42.64
6	A'	1453	1436	3.27
7	A'	1420	1403	11.06
8	A'	1352	1335	3.14
9	A'	1315	1299	6.57
10	A'	1124	1110	0.26
11	A'	1054	1041	2.84
12	A'	861	851	6.00
13	A'	829	819	50.66
14	A'	556	549	8.80
15	A'	203	200	1.59
16	A"	3121	3083	2.27
17	A"	3012	2976	15.23
18	A"	1430	1413	6.51
19	A"	1018	1006	0.42
20	A"	981	969	0.28
21	A"	864	854	17.26
22	A"	522	515	4.59
23	A"	329	325	7.79
24	A"	164	162	0.85

Atom	x (Å)	y (Å)	z (Å)
C1	-0.687	1.832	0.000
C2	0.000	0.716	0.000
C3	0.682	-0.404	0.000
C4	0.075	-1.786	0.000
H5	-0.987	2.317	0.932
H6	-0.987	2.317	-0.932
H7	1.775	-0.343	0.000
H8	-1.020	-1.737	0.000
H9	0.399	-2.353	-0.885
H10	0.399	-2.353	0.885

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.3105	2.6212	3.6970	1.0924	1.0924	3.2853	3.5844	4.4128	4.4128
C2	1.3105		1.3107	2.5027	2.0988	2.0988	2.0672	2.6563	3.2185	3.2185
C3	2.6212	1.3107		1.5092	3.3246	3.3246	1.0953	2.1615	2.1592	2.1592
C4	3.6970	2.5027	1.5092		4.3390	4.3390	2.2296	1.0960	1.0999	1.0999
H5	1.0924	2.0988	3.3246	4.3390		1.8636	3.9462	4.1597	5.1987	4.8710
H6	1.0924	2.0988	3.3246	4.3390	1.8636		3.9462	4.1597	4.8710	5.1987
H7	3.2853	2.0672	1.0953	2.2296	3.9462	3.9462		3.1232	2.5915	2.5915
H8	3.5844	2.6563	2.1615	1.0960	4.1597	4.1597	3.1232		1.7819	1.7819
H9	4.4128	3.2185	2.1592	1.0999	5.1987	4.8710	2.5915	1.7819		1.7705
H10	4.4128	3.2185	2.1592	1.0999	4.8710	5.1987	2.5915	1.7819	1.7705

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.723	C2	C1	H5	121.462
C2	C1	H6	121.462	C2	C3	C4	124.975
C2	C3	H7	118.167	C3	C4	H8	111.141
C3	C4	H9	110.717	C3	C4	H10	110.717
C4	C3	H7	116.858	H5	C1	H6	117.076
H8	C4	H9	108.476	H8	C4	H10	108.476
H9	C4	H10	107.184

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

using model chemistry: PBEPBE/Def2TZVPP

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	-0.220
2	C	0.012
3	C	-0.171
4	C	-0.189
5	H	0.108
6	H	0.108
7	H	0.091
8	H	0.088
9	H	0.088
10	H	0.088

	x	y	z	Total
	0.051	-0.462	0.000	0.465
CHELPG
AIM
ESP

	x	y	z
x	6.912	-2.352	0.000
y	-2.352	11.259	0.000
z	0.000	0.000	5.470

<r²>	99.176
(<r²>)^1/2	9.959

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

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

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