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	hartrees
Energy at 0K	-155.752367
Energy at 298.15K	-155.757248
HF Energy	-155.752367
Nuclear repulsion energy	101.645380

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3085	3034	20.71
2	A'	3071	3020	7.67
3	A'	3062	3011	3.96
4	A'	2974	2925	35.32
5	A'	2029	1996	25.96
6	A'	1484	1460	2.63
7	A'	1450	1426	6.39
8	A'	1381	1358	2.47
9	A'	1339	1317	7.26
10	A'	1138	1119	0.16
11	A'	1071	1053	3.29
12	A'	870	855	5.66
13	A'	820	807	55.12
14	A'	563	553	4.90
15	A'	206	203	0.79
16	A"	3137	3086	5.85
17	A"	3030	2980	20.69
18	A"	1465	1441	6.41
19	A"	1030	1013	0.00
20	A"	998	981	0.02
21	A"	868	854	16.10
22	A"	521	512	5.53
23	A"	342	336	4.68
24	A"	168	165	0.83

Atom	x (Å)	y (Å)	z (Å)
C1	-0.685	1.841	0.000
C2	0.000	0.718	0.000
C3	0.682	-0.409	0.000
C4	0.073	-1.791	0.000
H5	-0.985	2.335	0.933
H6	-0.985	2.335	-0.933
H7	1.781	-0.353	0.000
H8	-1.027	-1.745	0.000
H9	0.397	-2.364	-0.888
H10	0.397	-2.364	0.888

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.3152	2.6324	3.7105	1.0972	1.0972	3.3006	3.6020	4.4324	4.4324
C2	1.3152		1.3172	2.5105	2.1102	2.1102	2.0782	2.6684	3.2325	3.2325
C3	2.6324	1.3172		1.5107	3.3428	3.3428	1.1002	2.1692	2.1668	2.1668
C4	3.7105	2.5105	1.5107		4.3603	4.3603	2.2325	1.1010	1.1056	1.1056
H5	1.0972	2.1102	3.3428	4.3603		1.8657	3.9678	4.1848	5.2256	4.8983
H6	1.0972	2.1102	3.3428	4.3603	1.8657		3.9678	4.1848	4.8983	5.2256
H7	3.3006	2.0782	1.1002	2.2325	3.9678	3.9678		3.1336	2.5978	2.5978
H8	3.6020	2.6684	2.1692	1.1010	4.1848	4.1848	3.1336		1.7891	1.7891
H9	4.4324	3.2325	2.1668	1.1056	5.2256	4.8983	2.5978	1.7891		1.7763
H10	4.4324	3.2325	2.1668	1.1056	4.8983	5.2256	2.5978	1.7891	1.7763

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.800	C2	C1	H5	121.764
C2	C1	H6	121.764	C2	C3	C4	125.049
C2	C3	H7	118.290	C3	C4	H8	111.347
C3	C4	H9	110.875	C3	C4	H10	110.875
C4	C3	H7	116.661	H5	C1	H6	116.471
H8	C4	H9	108.348	H8	C4	H10	108.348
H9	C4	H10	106.891

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

using model chemistry: PBEPBEultrafine/6-31G*

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	-0.561
2	C	0.357
3	C	-0.314
4	C	-0.511
5	H	0.172
6	H	0.172
7	H	0.162
8	H	0.176
9	H	0.173
10	H	0.173

	x	y	z	Total
	0.060	-0.428	0.000	0.432
CHELPG
AIM
ESP

	x	y	z
x	5.525	-2.620	-0.001
y	-2.620	9.849	0.001
z	-0.001	0.001	4.180

<r²>	99.423
(<r²>)^1/2	9.971

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

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

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