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	hartrees
Energy at 0K	-155.901745
Energy at 298.15K	-155.906644
Nuclear repulsion energy	101.757985

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3053	3037	25.13
2	A'	3044	3027	9.21
3	A'	3034	3018	1.81
4	A'	2949	2932	37.89
5	A'	2010	1999	23.18
6	A'	1466	1458	1.88
7	A'	1438	1430	4.61
8	A'	1365	1358	4.99
9	A'	1329	1321	7.64
10	A'	1124	1118	0.07
11	A'	1059	1053	2.77
12	A'	853	848	5.12
13	A'	831	826	40.35
14	A'	558	555	5.32
15	A'	206	205	0.61
16	A"	3106	3089	6.13
17	A"	2992	2976	23.63
18	A"	1447	1439	3.69
19	A"	1029	1023	0.29
20	A"	997	992	0.18
21	A"	873	868	11.70
22	A"	523	521	3.75
23	A"	340	338	3.91
24	A"	169	169	0.61

Atom	x (Å)	y (Å)	z (Å)
C1	-0.682	1.838	0.000
C2	0.000	0.719	0.000
C3	0.680	-0.403	0.000
C4	0.071	-1.794	0.000
H5	-0.982	2.332	0.929
H6	-0.982	2.332	-0.929
H7	1.776	-0.350	0.000
H8	-1.027	-1.750	0.000
H9	0.397	-2.365	-0.886
H10	0.397	-2.365	0.886

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.3108	2.6226	3.7093	1.0941	1.0941	3.2914	3.6052	4.4294	4.4294
C2	1.3108		1.3119	2.5136	2.1044	2.1044	2.0734	2.6741	3.2334	3.2334
C3	2.6226	1.3119		1.5185	3.3322	3.3322	1.0972	2.1749	2.1719	2.1719
C4	3.7093	2.5136	1.5185		4.3580	4.3580	2.2340	1.0988	1.1038	1.1038
H5	1.0941	2.1044	3.3322	4.3580		1.8587	3.9578	4.1868	5.2211	4.8954
H6	1.0941	2.1044	3.3322	4.3580	1.8587		3.9578	4.1868	4.8954	5.2211
H7	3.2914	2.0734	1.0972	2.2340	3.9578	3.9578		3.1332	2.5976	2.5976
H8	3.6052	2.6741	2.1749	1.0988	4.1868	4.1868	3.1332		1.7862	1.7862
H9	4.4294	3.2334	2.1719	1.1038	5.2211	4.8954	2.5976	1.7862		1.7725
H10	4.4294	3.2334	2.1719	1.1038	4.8954	5.2211	2.5976	1.7862	1.7725

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.900	C2	C1	H5	121.850
C2	C1	H6	121.850	C2	C3	C4	125.104
C2	C3	H7	118.508	C3	C4	H8	111.389
C3	C4	H9	110.848	C3	C4	H10	110.848
C4	C3	H7	116.387	H5	C1	H6	116.299
H8	C4	H9	108.388	H8	C4	H10	108.388
H9	C4	H10	106.823

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

using model chemistry: BLYP/6-31G(2df,p)

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	-0.475
2	C	0.446
3	C	-0.253
4	C	-0.372
5	H	0.112
6	H	0.112
7	H	0.090
8	H	0.111
9	H	0.114
10	H	0.114

	x	y	z	Total
	0.066	-0.414	0.000	0.420
CHELPG
AIM
ESP

	x	y	z
x	5.862	-2.481	0.000
y	-2.481	10.164	0.000
z	0.000	0.000	4.541

<r²>	99.454
(<r²>)^1/2	9.973

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

using model chemistry: BLYP/6-31G(2df,p)

States and conformations

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