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	hartrees
Energy at 0K	-155.972314
Energy at 298.15K	-155.977300
HF Energy	-155.972314
Nuclear repulsion energy	102.694274

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3135	3025	15.34
2	A'	3123	3014	5.17
3	A'	3118	3009	0.01
4	A'	3029	2923	33.24
5	A'	2058	1986	51.46
6	A'	1498	1446	3.51
7	A'	1465	1414	10.92
8	A'	1398	1349	3.41
9	A'	1355	1308	7.53
10	A'	1152	1112	0.17
11	A'	1088	1050	3.17
12	A'	883	852	7.96
13	A'	872	842	48.96
14	A'	572	552	10.10
15	A'	209	202	1.71
16	A"	3196	3085	1.64
17	A"	3082	2974	15.20
18	A"	1475	1423	6.62
19	A"	1055	1018	0.89
20	A"	1014	979	0.79
21	A"	895	864	18.05
22	A"	540	521	4.24
23	A"	341	329	8.60
24	A"	166	160	0.75

Atom	x (Å)	y (Å)	z (Å)
C1	-0.678	1.822	0.000
C2	0.000	0.711	0.000
C3	0.677	-0.401	0.000
C4	0.071	-1.776	0.000
H5	-0.973	2.303	0.927
H6	-0.973	2.303	-0.927
H7	1.763	-0.339	0.000
H8	-1.017	-1.726	0.000
H9	0.392	-2.338	-0.880
H10	0.392	-2.338	0.880

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.3017	2.6034	3.6749	1.0850	1.0850	3.2600	3.5639	4.3848	4.3848
C2	1.3017		1.3016	2.4877	2.0835	2.0835	2.0517	2.6404	3.1976	3.1976
C3	2.6034	1.3016		1.5027	3.3005	3.3005	1.0877	2.1506	2.1467	2.1467
C4	3.6749	2.4877	1.5027		4.3111	4.3111	2.2201	1.0889	1.0927	1.0927
H5	1.0850	2.0835	3.3005	4.3111		1.8534	3.9147	4.1342	5.1642	4.8380
H6	1.0850	2.0835	3.3005	4.3111	1.8534		3.9147	4.1342	4.8380	5.1642
H7	3.2600	2.0517	1.0877	2.2201	3.9147	3.9147		3.1068	2.5790	2.5790
H8	3.5639	2.6404	2.1506	1.0889	4.1342	4.1342	3.1068		1.7707	1.7707
H9	4.3848	3.1976	2.1467	1.0927	5.1642	4.8380	2.5790	1.7707		1.7603
H10	4.3848	3.1976	2.1467	1.0927	4.8380	5.1642	2.5790	1.7707	1.7603

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.941	C2	C1	H5	121.342
C2	C1	H6	121.342	C2	C3	C4	124.867
C2	C3	H7	118.062	C3	C4	H8	111.162
C3	C4	H9	110.618	C3	C4	H10	110.618
C4	C3	H7	117.071	H5	C1	H6	117.315
H8	C4	H9	108.511	H8	C4	H10	108.511
H9	C4	H10	107.302

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

using model chemistry: B3PW91/aug-cc-pVTZ

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	-0.914
2	C	0.748
3	C	-0.497
4	C	-0.653
5	H	0.261
6	H	0.261
7	H	0.185
8	H	0.196
9	H	0.207
10	H	0.207

	x	y	z	Total
	0.052	-0.463	0.000	0.466
CHELPG
AIM
ESP

	x	y	z
x	7.165	-2.123	0.000
y	-2.123	11.184	0.000
z	0.000	0.000	5.802

<r²>	98.015
(<r²>)^1/2	9.900

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

using model chemistry: B3PW91/aug-cc-pVTZ

States and conformations

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