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	hartrees
Energy at 0K	-155.928598
Energy at 298.15K	-155.933454
Nuclear repulsion energy	101.692344

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3040	3032	34.99
2	A'	3026	3019	13.69
3	A'	3018	3011	4.09
4	A'	2945	2937	45.14
5	A'	1989	1984	29.04
6	A'	1482	1478	3.85
7	A'	1446	1442	6.58
8	A'	1382	1379	3.40
9	A'	1335	1331	7.28
10	A'	1121	1118	0.24
11	A'	1066	1063	2.97
12	A'	852	850	4.99
13	A'	820	818	52.41
14	A'	554	553	6.52
15	A'	204	203	1.17
16	A"	3088	3080	10.73
17	A"	2983	2976	31.46
18	A"	1466	1462	7.16
19	A"	1036	1033	0.18
20	A"	1005	1002	0.01
21	A"	868	866	17.07
22	A"	520	519	5.24
23	A"	326	325	6.29
24	A"	159	158	0.73

Atom	x (Å)	y (Å)	z (Å)
C1	-0.686	1.839	0.000
C2	0.000	0.720	0.000
C3	0.681	-0.402	0.000
C4	0.075	-1.795	0.000
H5	-0.986	2.332	0.930
H6	-0.986	2.332	-0.930
H7	1.777	-0.347	0.000
H8	-1.022	-1.757	0.000
H9	0.400	-2.366	-0.885
H10	0.400	-2.366	0.885

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.3125	2.6256	3.7137	1.0944	1.0944	3.2931	3.6125	4.4327	4.4327
C2	1.3125		1.3130	2.5170	2.1059	2.1059	2.0727	2.6803	3.2356	3.2356
C3	2.6256	1.3130		1.5190	3.3348	3.3348	1.0976	2.1760	2.1721	2.1721
C4	3.7137	2.5170	1.5190		4.3620	4.3620	2.2350	1.0976	1.1022	1.1022
H5	1.0944	2.1059	3.3348	4.3620		1.8599	3.9592	4.1940	5.2238	4.8985
H6	1.0944	2.1059	3.3348	4.3620	1.8599		3.9592	4.1940	4.8985	5.2238
H7	3.2931	2.0727	1.0976	2.2350	3.9592	3.9592		3.1342	2.5993	2.5993
H8	3.6125	2.6803	2.1760	1.0976	4.1940	4.1940	3.1342		1.7822	1.7822
H9	4.4327	3.2356	2.1721	1.1022	5.2238	4.8985	2.5993	1.7822		1.7705
H10	4.4327	3.2356	2.1721	1.1022	4.8985	5.2238	2.5993	1.7822	1.7705

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.719	C2	C1	H5	121.816
C2	C1	H6	121.816	C2	C3	C4	125.274
C2	C3	H7	118.316	C3	C4	H8	111.512
C3	C4	H9	110.918	C3	C4	H10	110.918
C4	C3	H7	116.410	H5	C1	H6	116.368
H8	C4	H9	108.226	H8	C4	H10	108.226
H9	C4	H10	106.868

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

using model chemistry: BLYP/6-311G*

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	-0.510
2	C	0.159
3	C	-0.267
4	C	-0.606
5	H	0.205
6	H	0.205
7	H	0.193
8	H	0.209
9	H	0.206
10	H	0.206

	x	y	z	Total
	0.070	-0.387	0.000	0.393
CHELPG
AIM
ESP

<r²>	99.984
(<r²>)^1/2	9.999

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

using model chemistry: BLYP/6-311G*

States and conformations

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