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	hartrees
Energy at 0K	-26.114508
Energy at 298.15K	-26.119528
Nuclear repulsion energy	54.759168

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3103	3023	45.48
2	A'	3085	3006	7.21
3	A'	3083	3004	5.53
4	A'	2980	2904	55.88
5	A'	2011	1960	36.53
6	A'	1519	1480	5.34
7	A'	1479	1441	6.72
8	A'	1429	1392	3.86
9	A'	1367	1332	6.50
10	A'	1145	1116	0.46
11	A'	1101	1072	4.93
12	A'	901	878	72.03
13	A'	869	847	3.91
14	A'	575	560	9.20
15	A'	216	210	1.86
16	A"	3170	3089	15.12
17	A"	3049	2972	40.23
18	A"	1509	1470	10.06
19	A"	1073	1046	0.65
20	A"	1042	1016	0.00
21	A"	903	880	22.98
22	A"	546	532	4.54
23	A"	355	346	10.09
24	A"	152	148	0.77

Atom	x (Å)	y (Å)	z (Å)
C1	-0.709	1.879	0.000
C2	0.000	0.758	0.000
C3	0.702	-0.368	0.000
C4	0.100	-1.773	0.000
H5	-1.014	2.364	0.928
H6	-1.014	2.364	-0.928
H7	1.794	-0.304	0.000
H8	-0.995	-1.736	0.000
H9	0.429	-2.335	-0.886
H10	0.429	-2.335	0.886

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.3268	2.6536	3.7405	1.0906	1.0906	3.3213	3.6265	4.4542	4.4542
C2	1.3268		1.3269	2.5326	2.1140	2.1140	2.0844	2.6851	3.2458	3.2458
C3	2.6536	1.3269		1.5280	3.3570	3.3570	1.0938	2.1794	2.1743	2.1743
C4	3.7405	2.5326	1.5280		4.3834	4.3834	2.2418	1.0956	1.0997	1.0997
H5	1.0906	2.1140	3.3570	4.3834		1.8564	3.9827	4.2038	5.2396	4.9156
H6	1.0906	2.1140	3.3570	4.3834	1.8564		3.9827	4.2038	4.9156	5.2396
H7	3.3213	2.0844	1.0938	2.2418	3.9827	3.9827		3.1349	2.6023	2.6023
H8	3.6265	2.6851	2.1794	1.0956	4.2038	4.2038	3.1349		1.7810	1.7810
H9	4.4542	3.2458	2.1743	1.0997	5.2396	4.9156	2.6023	1.7810		1.7721
H10	4.4542	3.2458	2.1743	1.0997	4.9156	5.2396	2.6023	1.7810	1.7721

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.614	C2	C1	H5	121.666
C2	C1	H6	121.666	C2	C3	C4	124.879
C2	C3	H7	118.562	C3	C4	H8	111.272
C3	C4	H9	110.614	C3	C4	H10	110.614
C4	C3	H7	116.559	H5	C1	H6	116.667
H8	C4	H9	108.433	H8	C4	H10	108.433
H9	C4	H10	107.350

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

using model chemistry: B3LYP/CEP-121G

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	-0.593
2	C	0.359
3	C	-0.167
4	C	-0.537
5	H	0.147
6	H	0.147
7	H	0.159
8	H	0.173
9	H	0.156
10	H	0.156

	x	y	z	Total
	0.074	-0.485	0.000	0.490
CHELPG
AIM
ESP

	x	y	z
x	6.320	-2.889	0.000
y	-2.889	10.556	0.000
z	0.000	0.000	4.608

<r²>	84.167
(<r²>)^1/2	9.174

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

using model chemistry: B3LYP/CEP-121G

States and conformations

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