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	hartrees
Energy at 0K	-154.954171
Energy at 298.15K	-154.959439
Nuclear repulsion energy	103.200660

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3280	2980	10.96
2	A'	3272	2973	5.52
3	A'	3243	2946	14.61
4	A'	3157	2868	45.80
5	A'	2183	1983	73.70
6	A'	1622	1474	3.38
7	A'	1595	1449	7.10
8	A'	1535	1395	4.63
9	A'	1470	1336	15.23
10	A'	1220	1109	0.12
11	A'	1183	1074	3.52
12	A'	1002	910	60.32
13	A'	931	845	2.83
14	A'	620	564	12.15
15	A'	233	212	1.71
16	A"	3349	3042	2.85
17	A"	3202	2910	28.49
18	A"	1601	1455	5.76
19	A"	1162	1056	3.52
20	A"	1115	1013	2.20
21	A"	979	890	19.30
22	A"	593	539	3.19
23	A"	378	343	9.82
24	A"	184	167	0.68

Atom	x (Å)	y (Å)	z (Å)
C1	-0.677	1.812	0.000
C2	0.000	0.709	0.000
C3	0.675	-0.393	0.000
C4	0.071	-1.772	0.000
H5	-0.967	2.285	0.920
H6	-0.967	2.285	-0.920
H7	1.750	-0.323	0.000
H8	-1.009	-1.725	0.000
H9	0.391	-2.328	-0.875
H10	0.391	-2.328	0.875

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2939	2.5863	3.6608	1.0744	1.0744	3.2329	3.5521	4.3635	4.3635
C2	1.2939		1.2924	2.4821	2.0655	2.0655	2.0322	2.6350	3.1843	3.1843
C3	2.5863	1.2924		1.5060	3.2736	3.2736	1.0772	2.1478	2.1425	2.1425
C4	3.6608	2.4821	1.5060		4.2878	4.2878	2.2182	1.0809	1.0845	1.0845
H5	1.0744	2.0655	3.2736	4.2878		1.8394	3.8777	4.1147	5.1327	4.8091
H6	1.0744	2.0655	3.2736	4.2878	1.8394		3.8777	4.1147	4.8091	5.1327
H7	3.2329	2.0322	1.0772	2.2182	3.8777	3.8777		3.0952	2.5752	2.5752
H8	3.5521	2.6350	2.1478	1.0809	4.1147	4.1147	3.0952		1.7573	1.7573
H9	4.3635	3.1843	2.1425	1.0845	5.1327	4.8091	2.5752	1.7573		1.7490
H10	4.3635	3.1843	2.1425	1.0845	4.8091	5.1327	2.5752	1.7573	1.7490

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.947	C2	C1	H5	121.132
C2	C1	H6	121.132	C2	C3	C4	124.814
C2	C3	H7	117.813	C3	C4	H8	111.181
C3	C4	H9	110.537	C3	C4	H10	110.537
C4	C3	H7	117.373	H5	C1	H6	117.736
H8	C4	H9	108.494	H8	C4	H10	108.494
H9	C4	H10	107.486

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

using model chemistry: HF/6-311+G(3df,2p)

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	-0.382
2	C	0.485
3	C	-0.502
4	C	-0.412
5	H	0.153
6	H	0.153
7	H	0.122
8	H	0.121
9	H	0.130
10	H	0.130

	x	y	z	Total
	0.072	-0.474	0.000	0.480
CHELPG
AIM
ESP

	x	y	z
x	6.899	-2.240	0.000
y	-2.240	10.711	0.000
z	0.000	0.000	5.483

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: HF/6-311+G(3df,2p)

States and conformations

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