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	hartrees
Energy at 0K	-154.041478
Energy at 298.15K	-154.046753
Nuclear repulsion energy	103.083794

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3315	2992	11.89
2	A'	3301	2980	3.75
3	A'	3278	2959	10.61
4	A'	3194	2882	34.77
5	A'	2236	2018	51.31
6	A'	1670	1508	3.03
7	A'	1636	1477	4.53
8	A'	1576	1422	4.38
9	A'	1504	1358	7.13
10	A'	1245	1124	1.14
11	A'	1203	1086	5.26
12	A'	1053	951	78.96
13	A'	925	835	2.24
14	A'	633	571	9.12
15	A'	236	213	1.61
16	A"	3373	3044	5.42
17	A"	3238	2923	26.12
18	A"	1660	1498	8.51
19	A"	1201	1084	0.48
20	A"	1172	1058	0.02
21	A"	1009	911	25.99
22	A"	607	548	5.45
23	A"	380	343	9.72
24	A"	166	150	0.48

Atom	x (Å)	y (Å)	z (Å)
C1	-0.688	1.805	0.000
C2	0.000	0.710	0.000
C3	0.687	-0.385	0.000
C4	0.073	-1.773	0.000
H5	-0.985	2.280	0.917
H6	-0.985	2.280	-0.917
H7	1.762	-0.327	0.000
H8	-1.007	-1.716	0.000
H9	0.391	-2.327	-0.877
H10	0.391	-2.327	0.877

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2934	2.5857	3.6576	1.0745	1.0745	3.2471	3.5358	4.3599	4.3599
C2	1.2934		1.2924	2.4832	2.0680	2.0680	2.0438	2.6266	3.1852	3.1852
C3	2.5857	1.2924		1.5169	3.2769	3.2769	1.0764	2.1541	2.1515	2.1515
C4	3.6576	2.4832	1.5169		4.2874	4.2874	2.2227	1.0817	1.0852	1.0852
H5	1.0745	2.0680	3.2769	4.2874		1.8336	3.8962	4.0999	5.1320	4.8084
H6	1.0745	2.0680	3.2769	4.2874	1.8336		3.8962	4.0999	4.8084	5.1320
H7	3.2471	2.0438	1.0764	2.2227	3.8962	3.8962		3.0976	2.5788	2.5788
H8	3.5358	2.6266	2.1541	1.0817	4.0999	4.0999	3.0976		1.7596	1.7596
H9	4.3599	3.1852	2.1515	1.0852	5.1320	4.8084	2.5788	1.7596		1.7539
H10	4.3599	3.1852	2.1515	1.0852	4.8084	5.1320	2.5788	1.7596	1.7539

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.975	C2	C1	H5	121.432
C2	C1	H6	121.432	C2	C3	C4	124.051
C2	C3	H7	118.988	C3	C4	H8	110.875
C3	C4	H9	110.446	C3	C4	H10	110.446
C4	C3	H7	116.960	H5	C1	H6	117.135
H8	C4	H9	108.586	H8	C4	H10	108.586
H9	C4	H10	107.815

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

using model chemistry: HF/3-21G*

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	CHELPG
1	C	-0.464	-0.452
2	C	0.018	0.100
3	C	-0.307	-0.300
4	C	-0.617	0.117
5	H	0.233	0.185
6	H	0.233	0.185
7	H	0.245	0.153
8	H	0.224	0.008
9	H	0.217	0.002
10	H	0.217	0.002

	x	y	z	Total
	0.046	-0.369	0.000	0.371
CHELPG	0.059	-0.316	0.000	0.321
AIM
ESP

	x	y	z
x	5.020	-2.846	0.000
y	-2.846	8.988	0.000
z	0.000	0.000	3.570

<r²>	97.378
(<r²>)^1/2	9.868

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

using model chemistry: HF/3-21G*

States and conformations

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