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	hartrees
Energy at 0K	-25.319328
Energy at 298.15K	-25.324615
Nuclear repulsion energy	55.301419

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3288	3001	28.71
2	A'	3267	2981	9.22
3	A'	3255	2970	21.23
4	A'	3145	2870	66.16
5	A'	2161	1972	65.40
6	A'	1638	1495	4.65
7	A'	1598	1458	6.13
8	A'	1557	1420	4.18
9	A'	1481	1351	9.57
10	A'	1225	1118	0.27
11	A'	1200	1095	5.47
12	A'	1038	947	77.24
13	A'	930	849	2.12
14	A'	625	570	15.15
15	A'	237	216	2.82
16	A"	3363	3068	13.37
17	A"	3220	2938	48.56
18	A"	1626	1483	9.21
19	A"	1182	1079	2.88
20	A"	1142	1042	0.98
21	A"	994	907	23.90
22	A"	603	550	2.75
23	A"	384	351	15.73
24	A"	163	149	0.58

Atom	x (Å)	y (Å)	z (Å)
C1	-0.699	1.863	0.000
C2	0.000	0.751	0.000
C3	0.695	-0.362	0.000
C4	0.096	-1.760	0.000
H5	-0.996	2.338	0.920
H6	-0.996	2.338	-0.920
H7	1.772	-0.291	0.000
H8	-0.987	-1.723	0.000
H9	0.421	-2.314	-0.878
H10	0.421	-2.314	0.878

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.3132	2.6251	3.7091	1.0772	1.0772	3.2783	3.5972	4.4124	4.4124
C2	1.3132		1.3119	2.5131	2.0873	2.0873	2.0559	2.6639	3.2159	3.2159
C3	2.6251	1.3119		1.5209	3.3158	3.3158	1.0797	2.1636	2.1576	2.1576
C4	3.7091	2.5131	1.5209		4.3399	4.3399	2.2282	1.0840	1.0874	1.0874
H5	1.0772	2.0873	3.3158	4.3399		1.8398	3.9272	4.1641	5.1846	4.8633
H6	1.0772	2.0873	3.3158	4.3399	1.8398		3.9272	4.1641	4.8633	5.1846
H7	3.2783	2.0559	1.0797	2.2282	3.9272	3.9272		3.1084	2.5856	2.5856
H8	3.5972	2.6639	2.1636	1.0840	4.1641	4.1641	3.1084		1.7614	1.7614
H9	4.4124	3.2159	2.1576	1.0874	5.1846	4.8633	2.5856	1.7614		1.7552
H10	4.4124	3.2159	2.1576	1.0874	4.8633	5.1846	2.5856	1.7614	1.7552

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.782	C2	C1	H5	121.354
C2	C1	H6	121.354	C2	C3	C4	124.871
C2	C3	H7	118.224	C3	C4	H8	111.208
C3	C4	H9	110.527	C3	C4	H10	110.527
C4	C3	H7	116.905	H5	C1	H6	117.291
H8	C4	H9	108.422	H8	C4	H10	108.422
H9	C4	H10	107.623

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

using model chemistry: HF/CEP-121G

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	-0.525
2	C	0.175
3	C	-0.111
4	C	-0.523
5	H	0.162
6	H	0.162
7	H	0.178
8	H	0.177
9	H	0.152
10	H	0.152

	x	y	z	Total
	0.078	-0.495	0.000	0.501
CHELPG
AIM
ESP

	x	y	z
x	6.105	-2.985	0.000
y	-2.985	10.165	0.000
z	0.000	0.000	4.366

<r²>	82.998
(<r²>)^1/2	9.110

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

using model chemistry: HF/CEP-121G

States and conformations

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