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	hartrees
Energy at 0K	-154.061371
Energy at 298.15K	-154.066127
Nuclear repulsion energy	101.315446

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3486	3111	0.27
2	A'	3398	3032	10.64
3	A'	3359	2998	18.28
4	A'	3298	2943	1.38
5	A'	2212	1974	0.34
6	A'	1679	1499	2.66
7	A'	1614	1440	1.51
8	A'	1560	1392	5.80
9	A'	1473	1314	6.88
10	A'	1223	1091	0.35
11	A'	1170	1044	3.94
12	A'	942	841	13.72
13	A'	934	834	19.89
14	A'	586	523	1.60
15	A'	212	189	0.38
16	A"	3490	3114	0.75
17	A"	3447	3076	0.81
18	A"	1668	1488	4.51
19	A"	1145	1021	0.46
20	A"	1102	983	0.10
21	A"	959	856	9.44
22	A"	561	500	4.34
23	A"	342	305	1.58
24	A"	150	133	0.19

Atom	x (Å)	y (Å)	z (Å)
C1	-0.696	1.837	0.000
C2	0.000	0.723	0.000
C3	0.694	-0.395	0.000
C4	0.075	-1.803	0.000
H5	-1.004	2.332	0.932
H6	-1.004	2.332	-0.932
H7	1.796	-0.354	0.000
H8	-1.024	-1.750	0.000
H9	0.401	-2.366	-0.891
H10	0.401	-2.366	0.891

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.3131	2.6288	3.7199	1.0995	1.0995	3.3181	3.6014	4.4341	4.4341
C2	1.3131		1.3158	2.5270	2.1131	2.1131	2.0943	2.6767	3.2403	3.2403
C3	2.6288	1.3158		1.5381	3.3447	3.3447	1.1028	2.1881	2.1833	2.1833
C4	3.7199	2.5270	1.5381		4.3735	4.3735	2.2496	1.0999	1.1037	1.1037
H5	1.0995	2.1131	3.3447	4.3735		1.8640	3.9906	4.1870	5.2318	4.9041
H6	1.0995	2.1131	3.3447	4.3735	1.8640		3.9906	4.1870	4.9041	5.2318
H7	3.3181	2.0943	1.1028	2.2496	3.9906	3.9906		3.1464	2.6054	2.6054
H8	3.6014	2.6767	2.1881	1.0999	4.1870	4.1870	3.1464		1.7901	1.7901
H9	4.4341	3.2403	2.1833	1.1037	5.2318	4.9041	2.6054	1.7901		1.7821
H10	4.4341	3.2403	2.1833	1.1037	4.9041	5.2318	2.6054	1.7901	1.7821

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.815	C2	C1	H5	122.046
C2	C1	H6	122.046	C2	C3	C4	124.428
C2	C3	H7	119.725	C3	C4	H8	110.992
C3	C4	H9	110.388	C3	C4	H10	110.388
C4	C3	H7	115.847	H5	C1	H6	115.907
H8	C4	H9	108.654	H8	C4	H10	108.654
H9	C4	H10	107.674

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

using model chemistry: B3LYP/STO-3G

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	-0.189
2	C	-0.004
3	C	-0.101
4	C	-0.217
5	H	0.088
6	H	0.088
7	H	0.085
8	H	0.085
9	H	0.083
10	H	0.083

	x	y	z	Total
	0.027	-0.343	0.000	0.344
CHELPG
AIM
ESP

	x	y	z
x	3.100	-2.090	0.000
y	-2.090	6.098	0.000
z	0.000	0.000	1.966

<r²>	99.004
(<r²>)^1/2	9.950

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

using model chemistry: B3LYP/STO-3G

States and conformations

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