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	hartrees
Energy at 0K	-155.869520
Energy at 298.15K	-155.874397
HF Energy	-155.869520
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3090	3030	32.49
2	A'	3076	3016	12.73
3	A'	3069	3009	5.14
4	A'	2979	2920	46.44
5	A'	2030	1990	24.33
6	A'	1502	1472	2.42
7	A'	1468	1439	4.24
8	A'	1401	1374	3.50
9	A'	1354	1328	8.69
10	A'	1140	1118	0.10
11	A'	1081	1060	3.44
12	A'	870	853	4.69
13	A'	826	809	52.87
14	A'	564	553	4.62
15	A'	204	200	0.70
16	A"	3141	3080	10.52
17	A"	3033	2973	30.04
18	A"	1484	1455	5.15
19	A"	1045	1025	0.03
20	A"	1011	992	0.00
21	A"	873	856	15.17
22	A"	521	510	5.35
23	A"	336	330	4.38
24	A"	162	158	0.71

Atom	x (Å)	y (Å)	z (Å)
C1	-0.696	1.832	0.000
C2	0.000	0.718	0.000
C3	0.688	-0.403	0.000
C4	0.080	-1.788	0.000
H5	-1.000	2.321	0.930
H6	-1.000	2.321	-0.930
H7	1.782	-0.346	0.000
H8	-1.017	-1.740	0.000
H9	0.404	-2.358	-0.886
H10	0.404	-2.358	0.886

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.3137	2.6286	3.7027	1.0936	1.0936	3.2997	3.5870	4.4216	4.4216
C2	1.3137		1.3150	2.5076	2.1057	2.1057	2.0759	2.6604	3.2263	3.2263
C3	2.6286	1.3150		1.5130	3.3363	3.3363	1.0962	2.1665	2.1651	2.1651
C4	3.7027	2.5076	1.5130		4.3493	4.3493	2.2312	1.0974	1.1021	1.1021
H5	1.0936	2.1057	3.3363	4.3493		1.8599	3.9647	4.1665	5.2114	4.8849
H6	1.0936	2.1057	3.3363	4.3493	1.8599		3.9647	4.1665	4.8849	5.2114
H7	3.2997	2.0759	1.0962	2.2312	3.9647	3.9647		3.1270	2.5946	2.5946
H8	3.5870	2.6604	2.1665	1.0974	4.1665	4.1665	3.1270		1.7844	1.7844
H9	4.4216	3.2263	2.1651	1.1021	5.2114	4.8849	2.5946	1.7844		1.7723
H10	4.4216	3.2263	2.1651	1.1021	4.8849	5.2114	2.5946	1.7844	1.7723

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.262	C2	C1	H5	121.658
C2	C1	H6	121.658	C2	C3	C4	124.883
C2	C3	H7	118.545	C3	C4	H8	111.060
C3	C4	H9	110.786	C3	C4	H10	110.786
C4	C3	H7	116.571	H5	C1	H6	116.684
H8	C4	H9	108.452	H8	C4	H10	108.452
H9	C4	H10	107.176

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

using model chemistry: B97D3/6-31G*

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	-0.540
2	C	0.338
3	C	-0.300
4	C	-0.479
5	H	0.166
6	H	0.166
7	H	0.156
8	H	0.167
9	H	0.163
10	H	0.163

	x	y	z	Total
	0.062	-0.421	0.000	0.426
CHELPG
AIM
ESP

	x	y	z
x	5.561	-2.663	0.000
y	-2.663	9.785	0.000
z	0.000	0.000	4.166

<r²>	99.101
(<r²>)^1/2	9.955

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

using model chemistry: B97D3/6-31G*

States and conformations

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