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	hartrees
Energy at 0K	-156.034430
Energy at 298.15K	-156.039419
Nuclear repulsion energy	102.612665

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3118	3015	15.92
2	A'	3112	3009	7.08
3	A'	3102	2999	0.89
4	A'	3017	2917	34.91
5	A'	2046	1979	49.19
6	A'	1506	1456	3.48
7	A'	1476	1427	9.56
8	A'	1409	1363	3.62
9	A'	1363	1318	8.52
10	A'	1150	1112	0.24
11	A'	1091	1055	2.96
12	A'	883	854	43.94
13	A'	876	847	13.13
14	A'	573	554	9.72
15	A'	211	204	1.73
16	A"	3180	3075	2.18
17	A"	3061	2960	17.52
18	A"	1485	1436	6.28
19	A"	1061	1026	1.24
20	A"	1025	991	0.73
21	A"	899	869	17.64
22	A"	543	526	4.00
23	A"	340	329	8.52
24	A"	165	160	0.74

Atom	x (Å)	y (Å)	z (Å)
C1	-0.679	1.823	0.000
C2	0.000	0.713	0.000
C3	0.676	-0.400	0.000
C4	0.072	-1.779	0.000
H5	-0.974	2.307	0.924
H6	-0.974	2.307	-0.924
H7	1.761	-0.338	0.000
H8	-1.015	-1.736	0.000
H9	0.394	-2.343	-0.879
H10	0.394	-2.343	0.879

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.3017	2.6034	3.6800	1.0839	1.0839	3.2596	3.5751	4.3909	4.3909
C2	1.3017		1.3017	2.4930	2.0842	2.0842	2.0507	2.6508	3.2036	3.2036
C3	2.6034	1.3017		1.5060	3.3018	3.3018	1.0870	2.1555	2.1510	2.1510
C4	3.6800	2.4930	1.5060		4.3181	4.3181	2.2207	1.0883	1.0924	1.0924
H5	1.0839	2.0842	3.3018	4.3181		1.8481	3.9152	4.1476	5.1713	4.8471
H6	1.0839	2.0842	3.3018	4.3181	1.8481		3.9152	4.1476	4.8471	5.1713
H7	3.2596	2.0507	1.0870	2.2207	3.9152	3.9152		3.1088	2.5808	2.5808
H8	3.5751	2.6508	2.1555	1.0883	4.1476	4.1476	3.1088		1.7684	1.7684
H9	4.3909	3.2036	2.1510	1.0924	5.1713	4.8471	2.5808	1.7684		1.7573
H10	4.3909	3.2036	2.1510	1.0924	4.8471	5.1713	2.5808	1.7684	1.7573

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.844	C2	C1	H5	121.511
C2	C1	H6	121.511	C2	C3	C4	125.073
C2	C3	H7	118.019	C3	C4	H8	111.359
C3	C4	H9	110.747	C3	C4	H10	110.747
C4	C3	H7	116.907	H5	C1	H6	116.979
H8	C4	H9	108.375	H8	C4	H10	108.375
H9	C4	H10	107.094

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

using model chemistry: B3LYP/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	-0.516
2	C	0.619
3	C	-0.576
4	C	-0.447
5	H	0.167
6	H	0.167
7	H	0.140
8	H	0.140
9	H	0.153
10	H	0.153

	x	y	z	Total
	0.060	-0.462	0.000	0.466
CHELPG
AIM
ESP

	x	y	z
x	7.142	-2.183	0.000
y	-2.183	11.175	0.000
z	0.000	0.000	5.717

<r²>	98.421
(<r²>)^1/2	9.921

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

using model chemistry: B3LYP/6-311+G(3df,2p)

States and conformations

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