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	hartrees
Energy at 0K	-155.975817
Energy at 298.15K	-155.980816
Nuclear repulsion energy	102.151449

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3144	3019	27.39
2	A'	3139	3015	9.45
3	A'	3129	3005	0.32
4	A'	3039	2919	38.32
5	A'	2078	1995	28.14
6	A'	1532	1471	2.26
7	A'	1501	1442	4.68
8	A'	1433	1376	3.06
9	A'	1384	1329	8.56
10	A'	1163	1117	0.03
11	A'	1105	1061	3.17
12	A'	887	852	5.01
13	A'	869	834	51.51
14	A'	580	557	5.13
15	A'	215	207	0.64
16	A"	3207	3080	6.99
17	A"	3089	2966	25.93
18	A"	1513	1453	5.41
19	A"	1071	1029	0.17
20	A"	1039	998	0.00
21	A"	901	865	15.17
22	A"	541	520	4.58
23	A"	356	342	4.40
24	A"	170	164	0.63

Atom	x (Å)	y (Å)	z (Å)
C1	-0.685	1.830	0.000
C2	0.000	0.716	0.000
C3	0.681	-0.402	0.000
C4	0.074	-1.785	0.000
H5	-0.983	2.318	0.927
H6	-0.983	2.318	-0.927
H7	1.771	-0.345	0.000
H8	-1.019	-1.739	0.000
H9	0.396	-2.353	-0.883
H10	0.396	-2.353	0.883

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.3080	2.6169	3.6943	1.0889	1.0889	3.2811	3.5845	4.4094	4.4094
C2	1.3080		1.3089	2.5022	2.0957	2.0957	2.0649	2.6575	3.2173	3.2173
C3	2.6169	1.3089		1.5108	3.3205	3.3205	1.0917	2.1625	2.1601	2.1601
C4	3.6943	2.5022	1.5108		4.3372	4.3372	2.2260	1.0935	1.0977	1.0977
H5	1.0889	2.0957	3.3205	4.3372		1.8535	3.9420	4.1611	5.1950	4.8699
H6	1.0889	2.0957	3.3205	4.3372	1.8535		3.9420	4.1611	4.8699	5.1950
H7	3.2811	2.0649	1.0917	2.2260	3.9420	3.9420		3.1186	2.5885	2.5885
H8	3.5845	2.6575	2.1625	1.0935	4.1611	4.1611	3.1186		1.7768	1.7768
H9	4.4094	3.2173	2.1601	1.0977	5.1950	4.8699	2.5885	1.7768		1.7656
H10	4.4094	3.2173	2.1601	1.0977	4.8699	5.1950	2.5885	1.7768	1.7656

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.793	C2	C1	H5	121.667
C2	C1	H6	121.667	C2	C3	C4	124.941
C2	C3	H7	118.390	C3	C4	H8	111.258
C3	C4	H9	110.812	C3	C4	H10	110.812
C4	C3	H7	116.669	H5	C1	H6	116.667
H8	C4	H9	108.369	H8	C4	H10	108.369
H9	C4	H10	107.077

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

using model chemistry: B3LYP/6-31G*

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	CHELPG	ESP
1	C	-0.531	0.098	-0.442
2	C	0.338	-0.226	0.073
3	C	-0.295	0.087	-0.170
4	C	-0.466	-0.377	-0.116
5	H	0.162	0.003	0.179
6	H	0.162	0.113	0.179
7	H	0.152	0.002	0.118
8	H	0.162	0.002	0.068
9	H	0.158	0.149	0.056
10	H	0.158	0.149	0.056

	x	y	z	Total
	0.068	-0.401	0.000	0.406
CHELPG	0.077	-0.354	0.000	0.362
AIM
ESP	0.055	-0.364	0.000	0.369

<r²>	98.678
(<r²>)^1/2	9.934

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

using model chemistry: B3LYP/6-31G*

States and conformations

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