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	hartrees
Energy at 0K	-25.386191
Energy at 298.15K	-25.391427
Nuclear repulsion energy	55.494046

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3308	2989	26.43
2	A'	3292	2974	12.85
3	A'	3279	2962	18.96
4	A'	3184	2876	61.98
5	A'	2163	1954	59.47
6	A'	1632	1475	2.96
7	A'	1599	1445	3.00
8	A'	1546	1397	5.12
9	A'	1469	1327	17.47
10	A'	1216	1098	0.01
11	A'	1183	1069	3.79
12	A'	987	892	62.86
13	A'	927	837	1.92
14	A'	618	559	12.85
15	A'	234	211	1.84
16	A"	3377	3051	9.73
17	A"	3241	2928	46.52
18	A"	1616	1460	5.67
19	A"	1161	1049	4.48
20	A"	1117	1009	1.96
21	A"	975	880	19.10
22	A"	585	529	2.82
23	A"	385	348	11.85
24	A"	174	157	0.56

Atom	x (Å)	y (Å)	z (Å)
C1	-0.697	1.850	0.000
C2	0.000	0.747	0.000
C3	0.693	-0.357	0.000
C4	0.094	-1.752	0.000
H5	-0.993	2.323	0.923
H6	-0.993	2.323	-0.923
H7	1.771	-0.277	0.000
H8	-0.989	-1.712	0.000
H9	0.421	-2.305	-0.878
H10	0.421	-2.305	0.878

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.3046	2.6077	3.6877	1.0787	1.0787	3.2579	3.5737	4.3915	4.3915
C2	1.3046		1.3031	2.5005	2.0788	2.0788	2.0458	2.6500	3.2036	3.2036
C3	2.6077	1.3031		1.5179	3.2975	3.2975	1.0811	2.1596	2.1542	2.1542
C4	3.6877	2.5005	1.5179		4.3171	4.3171	2.2327	1.0842	1.0876	1.0876
H5	1.0787	2.0788	3.2975	4.3171		1.8464	3.9052	4.1388	5.1634	4.8394
H6	1.0787	2.0788	3.2975	4.3171	1.8464		3.9052	4.1388	4.8394	5.1634
H7	3.2579	2.0458	1.0811	2.2327	3.9052	3.9052		3.1104	2.5895	2.5895
H8	3.5737	2.6500	2.1596	1.0842	4.1388	4.1388	3.1104		1.7635	1.7635
H9	4.3915	3.2036	2.1542	1.0876	5.1634	4.8394	2.5895	1.7635		1.7551
H10	4.3915	3.2036	2.1542	1.0876	4.8394	5.1634	2.5895	1.7635	1.7551

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.844	C2	C1	H5	121.145
C2	C1	H6	121.145	C2	C3	C4	124.673
C2	C3	H7	117.900	C3	C4	H8	111.089
C3	C4	H9	110.453	C3	C4	H10	110.453
C4	C3	H7	117.427	H5	C1	H6	117.710
H8	C4	H9	108.583	H8	C4	H10	108.583
H9	C4	H10	107.581

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

using model chemistry: HF/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	-0.688
2	C	0.376
3	C	-0.284
4	C	-0.513
5	H	0.192
6	H	0.192
7	H	0.205
8	H	0.192
9	H	0.164
10	H	0.164

	x	y	z	Total
	0.063	-0.438	0.000	0.443
CHELPG
AIM
ESP

	x	y	z
x	6.166	-2.790	0.000
y	-2.790	10.098	0.000
z	0.000	0.000	4.519

<r²>	82.193
(<r²>)^1/2	9.066

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

using model chemistry: HF/CEP-121G*

States and conformations

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