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	hartrees
Energy at 0K	-155.970060
Energy at 298.15K	-155.975031
HF Energy	-155.970060
Nuclear repulsion energy	102.743240

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3168	3025	13.35
2	A'	3156	3014	4.54
3	A'	3151	3009	4.51
4	A'	3052	2915	32.94
5	A'	2092	1998	55.31
6	A'	1515	1447	3.27
7	A'	1484	1417	11.03
8	A'	1416	1352	3.36
9	A'	1371	1310	6.31
10	A'	1161	1108	0.15
11	A'	1101	1051	3.13
12	A'	893	853	41.03
13	A'	887	847	24.96
14	A'	581	555	10.83
15	A'	211	201	1.99
16	A"	3237	3091	1.80
17	A"	3114	2974	18.11
18	A"	1488	1421	8.77
19	A"	1066	1018	0.85
20	A"	1035	989	0.33
21	A"	898	858	19.59
22	A"	537	513	4.09
23	A"	344	328	10.38
24	A"	144	137	0.65

Atom	x (Å)	y (Å)	z (Å)
C1	-0.696	1.811	0.000
C2	0.000	0.712	0.000
C3	0.684	-0.394	0.000
C4	0.081	-1.773	0.000
H5	-0.994	2.288	0.928
H6	-0.994	2.288	-0.928
H7	1.769	-0.325	0.000
H8	-1.007	-1.725	0.000
H9	0.405	-2.332	-0.881
H10	0.405	-2.332	0.881

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.3006	2.6009	3.6668	1.0847	1.0847	3.2610	3.5499	4.3759	4.3759
C2	1.3006		1.3003	2.4859	2.0812	2.0812	2.0501	2.6370	3.1944	3.1944
C3	2.6009	1.3003		1.5043	3.2965	3.2965	1.0872	2.1518	2.1467	2.1467
C4	3.6668	2.4859	1.5043		4.3016	4.3016	2.2232	1.0896	1.0925	1.0925
H5	1.0847	2.0812	3.2965	4.3016		1.8550	3.9137	4.1190	5.1544	4.8269
H6	1.0847	2.0812	3.2965	4.3016	1.8550		3.9137	4.1190	4.8269	5.1544
H7	3.2610	2.0501	1.0872	2.2232	3.9137	3.9137		3.1089	2.5814	2.5814
H8	3.5499	2.6370	2.1518	1.0896	4.1190	4.1190	3.1089		1.7713	1.7713
H9	4.3759	3.1944	2.1467	1.0925	5.1544	4.8269	2.5814	1.7713		1.7623
H10	4.3759	3.1944	2.1467	1.0925	4.8269	5.1544	2.5814	1.7713	1.7623

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.387	C2	C1	H5	121.231
C2	C1	H6	121.231	C2	C3	C4	124.685
C2	C3	H7	118.067	C3	C4	H8	111.104
C3	C4	H9	110.517	C3	C4	H10	110.517
C4	C3	H7	117.248	H5	C1	H6	117.537
H8	C4	H9	108.537	H8	C4	H10	108.537
H9	C4	H10	107.522

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

using model chemistry: wB97X-D/TZVP

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	-0.341
2	C	-0.017
3	C	-0.123
4	C	-0.369
5	H	0.146
6	H	0.146
7	H	0.160
8	H	0.143
9	H	0.127
10	H	0.127

	x	y	z	Total
	0.050	-0.442	0.000	0.445
CHELPG
AIM
ESP

	x	y	z
x	6.474	-2.486	0.000
y	-2.486	10.394	0.000
z	0.000	0.000	5.005

<r²>	97.761
(<r²>)^1/2	9.887

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

using model chemistry: wB97X-D/TZVP

States and conformations

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