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	hartrees
Energy at 0K	-155.948609
Energy at 298.15K	-155.953553
Nuclear repulsion energy	102.207000

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3170	3038	16.36
2	A'	3155	3023	2.38
3	A'	3151	3020	3.27
4	A'	3050	2923	34.81
5	A'	2082	1995	49.13
6	A'	1490	1428	4.10
7	A'	1455	1394	10.75
8	A'	1385	1328	2.94
9	A'	1353	1296	7.88
10	A'	1161	1113	0.11
11	A'	1086	1041	3.01
12	A'	889	852	8.52
13	A'	879	842	49.42
14	A'	563	539	10.26
15	A'	207	198	1.86
16	A"	3238	3103	1.83
17	A"	3116	2986	16.19
18	A"	1457	1396	6.72
19	A"	1046	1002	1.43
20	A"	1004	962	0.86
21	A"	892	855	18.17
22	A"	537	515	4.51
23	A"	319	306	8.51
24	A"	163	156	0.80

Atom	x (Å)	y (Å)	z (Å)
C1	-0.680	1.833	0.000
C2	0.000	0.713	0.000
C3	0.677	-0.408	0.000
C4	0.071	-1.782	0.000
H5	-0.973	2.318	0.932
H6	-0.973	2.318	-0.932
H7	1.769	-0.343	0.000
H8	-1.023	-1.734	0.000
H9	0.395	-2.348	-0.884
H10	0.395	-2.348	0.884

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.3099	2.6199	3.6923	1.0906	1.0906	3.2766	3.5830	4.4070	4.4070
C2	1.3099		1.3100	2.4966	2.0952	2.0952	2.0609	2.6522	3.2114	3.2114
C3	2.6199	1.3100		1.5021	3.3200	3.3200	1.0938	2.1559	2.1511	2.1511
C4	3.6923	2.4966	1.5021		4.3323	4.3323	2.2257	1.0949	1.0989	1.0989
H5	1.0906	2.0952	3.3200	4.3323		1.8636	3.9335	4.1576	5.1908	4.8630
H6	1.0906	2.0952	3.3200	4.3323	1.8636		3.9335	4.1576	4.8630	5.1908
H7	3.2766	2.0609	1.0938	2.2257	3.9335	3.9335		3.1189	2.5864	2.5864
H8	3.5830	2.6522	2.1559	1.0949	4.1576	4.1576	3.1189		1.7806	1.7806
H9	4.4070	3.2114	2.1511	1.0989	5.1908	4.8630	2.5864	1.7806		1.7686
H10	4.4070	3.2114	2.1511	1.0989	4.8630	5.1908	2.5864	1.7806	1.7686

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.853	C2	C1	H5	121.305
C2	C1	H6	121.305	C2	C3	C4	125.061
C2	C3	H7	117.761	C3	C4	H8	111.264
C3	C4	H9	110.631	C3	C4	H10	110.631
C4	C3	H7	117.178	H5	C1	H6	117.390
H8	C4	H9	108.512	H8	C4	H10	108.512
H9	C4	H10	107.162

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

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	0.643
2	C	-0.316
3	C	0.841
4	C	0.277
5	H	-0.320
6	H	-0.320
7	H	-0.503
8	H	-0.213
9	H	-0.044
10	H	-0.044

	x	y	z	Total
	0.051	-0.466	0.000	0.468
CHELPG
AIM
ESP

	x	y	z
x	7.207	-2.178	0.000
y	-2.178	11.268	0.000
z	0.000	0.000	5.810

<r²>	98.822
(<r²>)^1/2	9.941

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

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