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	hartrees
Energy at 0K	-155.810956
Energy at 298.15K	-155.815830
Nuclear repulsion energy	102.086469

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3062	3041	17.44
2	A'	3047	3026	6.09
3	A'	3041	3020	1.17
4	A'	2958	2938	32.83
5	A'	2004	1991	39.91
6	A'	1453	1443	3.14
7	A'	1419	1409	10.51
8	A'	1351	1341	3.20
9	A'	1314	1305	6.26
10	A'	1123	1115	0.21
11	A'	1054	1047	2.80
12	A'	860	854	6.00
13	A'	826	820	49.78
14	A'	555	551	7.96
15	A'	202	200	1.36
16	A"	3115	3094	2.91
17	A"	3008	2987	16.81
18	A"	1430	1420	6.26
19	A"	1018	1011	0.28
20	A"	979	973	0.22
21	A"	864	858	16.91
22	A"	521	517	4.79
23	A"	327	325	6.86
24	A"	165	164	0.81

Atom	x (Å)	y (Å)	z (Å)
C1	-0.681	1.833	0.000
C2	0.000	0.715	0.000
C3	0.678	-0.406	0.000
C4	0.072	-1.785	0.000
H5	-0.977	2.322	0.932
H6	-0.977	2.322	-0.932
H7	1.772	-0.344	0.000
H8	-1.024	-1.739	0.000
H9	0.396	-2.355	-0.885
H10	0.396	-2.355	0.885

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.3090	2.6191	3.6956	1.0929	1.0929	3.2800	3.5885	4.4138	4.4138
C2	1.3090		1.3101	2.5011	2.0984	2.0984	2.0647	2.6590	3.2193	3.2193
C3	2.6191	1.3101		1.5062	3.3236	3.3236	1.0961	2.1615	2.1587	2.1587
C4	3.6956	2.5011	1.5062		4.3395	4.3395	2.2287	1.0965	1.1010	1.1010
H5	1.0929	2.0984	3.3236	4.3395		1.8635	3.9411	4.1663	5.2012	4.8740
H6	1.0929	2.0984	3.3236	4.3395	1.8635		3.9411	4.1663	4.8740	5.2012
H7	3.2800	2.0647	1.0961	2.2287	3.9411	3.9411		3.1245	2.5922	2.5922
H8	3.5885	2.6590	2.1615	1.0965	4.1663	4.1663	3.1245		1.7823	1.7823
H9	4.4138	3.2193	2.1587	1.1010	5.2012	4.8740	2.5922	1.7823		1.7691
H10	4.4138	3.2193	2.1587	1.1010	4.8740	5.2012	2.5922	1.7823	1.7691

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.818	C2	C1	H5	121.508
C2	C1	H6	121.508	C2	C3	C4	125.116
C2	C3	H7	117.927	C3	C4	H8	111.321
C3	C4	H9	110.826	C3	C4	H10	110.826
C4	C3	H7	116.957	H5	C1	H6	116.983
H8	C4	H9	108.403	H8	C4	H10	108.403
H9	C4	H10	106.910

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

using model chemistry: PBEPBE/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	-0.313
2	C	0.053
3	C	-0.140
4	C	-0.251
5	H	0.116
6	H	0.116
7	H	0.115
8	H	0.101
9	H	0.102
10	H	0.102

	x	y	z	Total
	0.055	-0.444	0.000	0.448
CHELPG
AIM
ESP

	x	y	z
x	6.652	-2.401	0.000
y	-2.401	11.033	0.000
z	0.000	0.000	5.190

<r²>	99.066
(<r²>)^1/2	9.953

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

using model chemistry: PBEPBE/cc-pVTZ

States and conformations

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