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	hartrees
Energy at 0K	-155.036948
Energy at 298.15K	-155.041847
Nuclear repulsion energy	101.458493

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3062	3045	23.63
2	A'	3044	3027	6.83
3	A'	3038	3022	2.39
4	A'	2962	2945	32.01
5	A'	2008	1997	21.57
6	A'	1528	1519	3.38
7	A'	1488	1480	4.14
8	A'	1418	1410	3.83
9	A'	1360	1352	3.97
10	A'	1136	1129	0.85
11	A'	1082	1076	5.54
12	A'	859	855	59.86
13	A'	847	842	7.91
14	A'	555	552	5.04
15	A'	202	201	1.14
16	A"	3103	3086	8.24
17	A"	3002	2985	24.37
18	A"	1518	1510	7.05
19	A"	1066	1060	0.33
20	A"	1037	1031	0.20
21	A"	882	878	19.33
22	A"	523	520	7.25
23	A"	318	316	5.16
24	A"	166	165	0.89

Atom	x (Å)	y (Å)	z (Å)
C1	-0.695	1.837	0.000
C2	0.000	0.721	0.000
C3	0.692	-0.398	0.000
C4	0.075	-1.799	0.000
H5	-1.001	2.328	0.930
H6	-1.001	2.328	-0.930
H7	1.789	-0.351	0.000
H8	-1.023	-1.741	0.000
H9	0.401	-2.364	-0.892
H10	0.401	-2.364	0.892

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.3144	2.6298	3.7161	1.0954	1.0954	3.3100	3.5925	4.4320	4.4320
C2	1.3144		1.3154	2.5209	2.1092	2.1092	2.0856	2.6660	3.2363	3.2363
C3	2.6298	1.3154		1.5310	3.3406	3.3406	1.0979	2.1788	2.1788	2.1788
C4	3.7161	2.5209	1.5310		4.3648	4.3648	2.2436	1.1000	1.1050	1.1050
H5	1.0954	2.1092	3.3406	4.3648		1.8602	3.9780	4.1737	5.2248	4.8970
H6	1.0954	2.1092	3.3406	4.3648	1.8602		3.9780	4.1737	4.8970	5.2248
H7	3.3100	2.0856	1.0979	2.2436	3.9780	3.9780		3.1371	2.6030	2.6030
H8	3.5925	2.6660	2.1788	1.1000	4.1737	4.1737	3.1371		1.7922	1.7922
H9	4.4320	3.2363	2.1788	1.1050	5.2248	4.8970	2.6030	1.7922		1.7835
H10	4.4320	3.2363	2.1788	1.1050	4.8970	5.2248	2.6030	1.7922	1.7835

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.829	C2	C1	H5	121.886
C2	C1	H6	121.886	C2	C3	C4	124.482
C2	C3	H7	119.315	C3	C4	H8	110.749
C3	C4	H9	110.454	C3	C4	H10	110.454
C4	C3	H7	116.203	H5	C1	H6	116.227
H8	C4	H9	108.741	H8	C4	H10	108.741
H9	C4	H10	107.618

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

using model chemistry: BLYP/3-21G

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	-0.478
2	C	0.194
3	C	-0.310
4	C	-0.551
5	H	0.191
6	H	0.191
7	H	0.188
8	H	0.193
9	H	0.191
10	H	0.191

	x	y	z	Total
	0.035	-0.405	0.000	0.407
CHELPG
AIM
ESP

	x	y	z
x	5.130	-2.687	0.000
y	-2.687	9.307	0.000
z	0.000	0.000	3.751

<r²>	99.808
(<r²>)^1/2	9.990

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

using model chemistry: BLYP/3-21G

States and conformations

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