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	hartrees
Energy at 0K	-154.395684
Energy at 298.15K	-154.400633
HF Energy	-154.039078
Nuclear repulsion energy	101.652268

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3177	3033	17.10
2	A'	3165	3021	2.49
3	A'	3162	3018	3.46
4	A'	3080	2940	21.53
5	A'	2037	1944	12.11
6	A'	1601	1529	3.26
7	A'	1558	1487	1.70
8	A'	1488	1420	4.14
9	A'	1421	1356	2.78
10	A'	1169	1116	1.11
11	A'	1128	1077	5.21
12	A'	940	897	63.80
13	A'	872	832	2.29
14	A'	570	544	5.73
15	A'	196	187	1.36
16	A"	3238	3090	5.05
17	A"	3143	3000	19.05
18	A"	1590	1518	6.32
19	A"	1131	1080	0.02
20	A"	1106	1056	0.33
21	A"	946	903	20.73
22	A"	556	531	7.38
23	A"	294	281	5.66
24	A"	148	142	0.48

Atom	x (Å)	y (Å)	z (Å)
C1	-0.701	1.834	0.000
C2	0.000	0.719	0.000
C3	0.696	-0.398	0.000
C4	0.079	-1.796	0.000
H5	-1.006	2.319	0.924
H6	-1.006	2.319	-0.924
H7	1.785	-0.350	0.000
H8	-1.013	-1.726	0.000
H9	0.396	-2.355	-0.888
H10	0.396	-2.355	0.888

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.3172	2.6338	3.7132	1.0871	1.0871	3.3092	3.5736	4.4207	4.4207
C2	1.3172		1.3166	2.5164	2.1040	2.1040	2.0806	2.6464	3.2243	3.2243
C3	2.6338	1.3166		1.5282	3.3373	3.3373	1.0897	2.1643	2.1698	2.1698
C4	3.7132	2.5164	1.5282		4.3554	4.3554	2.2366	1.0942	1.0961	1.0961
H5	1.0871	2.1040	3.3373	4.3554		1.8474	3.9710	4.1494	5.2058	4.8805
H6	1.0871	2.1040	3.3373	4.3554	1.8474		3.9710	4.1494	4.8805	5.2058
H7	3.3092	2.0806	1.0897	2.2366	3.9710	3.9710		3.1180	2.5959	2.5959
H8	3.5736	2.6464	2.1643	1.0942	4.1494	4.1494	3.1180		1.7804	1.7804
H9	4.4207	3.2243	2.1698	1.0961	5.2058	4.8805	2.5959	1.7804		1.7759
H10	4.4207	3.2243	2.1698	1.0961	4.8805	5.2058	2.5959	1.7804	1.7759

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.779	C2	C1	H5	121.820
C2	C1	H6	121.820	C2	C3	C4	124.236
C2	C3	H7	119.389	C3	C4	H8	110.141
C3	C4	H9	110.467	C3	C4	H10	110.467
C4	C3	H7	116.376	H5	C1	H6	116.361
H8	C4	H9	108.750	H8	C4	H10	108.750
H9	C4	H10	108.210

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

using model chemistry: MP2/3-21G

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	ESP
1	C	-0.450	-0.431
2	C	0.101	0.044
3	C	-0.294	-0.180
4	C	-0.566	-0.148
5	H	0.204	0.185
6	H	0.204	0.185
7	H	0.208	0.132
8	H	0.200	0.080
9	H	0.197	0.066
10	H	0.197	0.066

	x	y	z	Total
	0.006	-0.315	0.000	0.316
CHELPG
AIM
ESP	-0.004	-0.280	0.000	0.280

	x	y	z
x	4.878	-2.443	0.000
y	-2.443	8.348	0.000
z	0.000	0.000	3.634

<r²>	99.797
(<r²>)^1/2	9.990

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

using model chemistry: MP2/3-21G

States and conformations

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