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	hartrees
Energy at 0K	-155.882982
Energy at 298.15K	-155.887983
Nuclear repulsion energy	102.530770

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3184	3022	21.71
2	A'	3172	3011	5.72
3	A'	3167	3006	0.96
4	A'	3071	2916	34.06
5	A'	2107	2001	32.41
6	A'	1534	1456	2.50
7	A'	1500	1424	6.08
8	A'	1431	1359	2.49
9	A'	1383	1313	7.79
10	A'	1172	1113	0.08
11	A'	1107	1051	3.17
12	A'	898	852	5.28
13	A'	875	830	55.90
14	A'	581	551	5.63
15	A'	213	202	0.80
16	A"	3247	3083	4.79
17	A"	3133	2974	20.99
18	A"	1512	1435	6.48
19	A"	1068	1014	0.14
20	A"	1033	980	0.00
21	A"	905	859	16.91
22	A"	543	516	5.09
23	A"	355	337	5.09
24	A"	170	162	0.69

Atom	x (Å)	y (Å)	z (Å)
C1	-0.683	1.823	0.000
C2	0.000	0.712	0.000
C3	0.679	-0.403	0.000
C4	0.074	-1.776	0.000
H5	-0.980	2.308	0.926
H6	-0.980	2.308	-0.926
H7	1.767	-0.343	0.000
H8	-1.016	-1.727	0.000
H9	0.394	-2.342	-0.881
H10	0.394	-2.342	0.881

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.3043	2.6098	3.6783	1.0862	1.0862	3.2700	3.5661	4.3914	4.3914
C2	1.3043		1.3055	2.4895	2.0887	2.0887	2.0578	2.6422	3.2028	3.2028
C3	2.6098	1.3055		1.5014	3.3099	3.3099	1.0891	2.1513	2.1490	2.1490
C4	3.6783	2.4895	1.5014		4.3180	4.3180	2.2187	1.0904	1.0944	1.0944
H5	1.0862	2.0887	3.3099	4.3180		1.8518	3.9274	4.1398	5.1738	4.8485
H6	1.0862	2.0887	3.3099	4.3180	1.8518		3.9274	4.1398	4.8485	5.1738
H7	3.2700	2.0578	1.0891	2.2187	3.9274	3.9274		3.1080	2.5805	2.5805
H8	3.5661	2.6422	2.1513	1.0904	4.1398	4.1398	3.1080		1.7719	1.7719
H9	4.3914	3.2028	2.1490	1.0944	5.1738	4.8485	2.5805	1.7719		1.7611
H10	4.3914	3.2028	2.1490	1.0944	4.8485	5.1738	2.5805	1.7719	1.7611

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.794	C2	C1	H5	121.526
C2	C1	H6	121.526	C2	C3	C4	124.835
C2	C3	H7	118.207	C3	C4	H8	111.215
C3	C4	H9	110.790	C3	C4	H10	110.790
C4	C3	H7	116.959	H5	C1	H6	116.948
H8	C4	H9	108.386	H8	C4	H10	108.386
H9	C4	H10	107.134

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

using model chemistry: B1B95/6-31G*

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
1	C	-0.548
2	C	0.304
3	C	-0.310
4	C	-0.516
5	H	0.180
6	H	0.180
7	H	0.176
8	H	0.181
9	H	0.176
10	H	0.176

	x	y	z	Total
	0.057	-0.399	0.000	0.403
CHELPG
AIM
ESP

	x	y	z
x	5.402	-2.578	0.000
y	-2.578	9.467	0.000
z	0.000	0.000	4.080

<r²>	97.864
(<r²>)^1/2	9.893

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

using model chemistry: B1B95/6-31G*

States and conformations

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