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	hartrees
Energy at 0K	-155.929640
Energy at 298.15K	-155.934611
HF Energy	-155.929640
Nuclear repulsion energy	102.311770

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3181	3030	13.88
2	A'	3170	3020	5.40
3	A'	3161	3012	6.20
4	A'	3056	2911	37.86
5	A'	2093	1994	53.84
6	A'	1517	1445	3.66
7	A'	1487	1417	10.36
8	A'	1419	1351	3.31
9	A'	1371	1306	7.59
10	A'	1161	1106	0.15
11	A'	1101	1048	3.16
12	A'	891	849	13.71
13	A'	884	842	57.43
14	A'	581	553	11.32
15	A'	212	202	2.14
16	A"	3253	3099	2.34
17	A"	3124	2976	18.53
18	A"	1489	1418	8.44
19	A"	1063	1013	1.01
20	A"	1036	987	0.29
21	A"	894	852	21.24
22	A"	535	510	4.44
23	A"	350	333	11.56
24	A"	143	136	0.71

Atom	x (Å)	y (Å)	z (Å)
C1	-0.688	1.828	0.000
C2	0.000	0.714	0.000
C3	0.683	-0.402	0.000
C4	0.075	-1.782	0.000
H5	-0.985	2.307	0.929
H6	-0.985	2.307	-0.929
H7	1.771	-0.337	0.000
H8	-1.016	-1.731	0.000
H9	0.397	-2.344	-0.883
H10	0.397	-2.344	0.883

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.3090	2.6178	3.6897	1.0872	1.0872	3.2765	3.5741	4.4002	4.4002
C2	1.3090		1.3087	2.4974	2.0911	2.0911	2.0599	2.6480	3.2078	3.2078
C3	2.6178	1.3087		1.5084	3.3149	3.3149	1.0899	2.1577	2.1526	2.1526
C4	3.6897	2.4974	1.5084		4.3257	4.3257	2.2284	1.0924	1.0952	1.0952
H5	1.0872	2.0911	3.3149	4.3257		1.8586	3.9315	4.1441	5.1799	4.8526
H6	1.0872	2.0911	3.3149	4.3257	1.8586		3.9315	4.1441	4.8526	5.1799
H7	3.2765	2.0599	1.0899	2.2284	3.9315	3.9315		3.1167	2.5878	2.5878
H8	3.5741	2.6480	2.1577	1.0924	4.1441	4.1441	3.1167		1.7756	1.7756
H9	4.4002	3.2078	2.1526	1.0952	5.1799	4.8526	2.5878	1.7756		1.7664
H10	4.4002	3.2078	2.1526	1.0952	4.8526	5.1799	2.5878	1.7756	1.7664

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.778	C2	C1	H5	121.263
C2	C1	H6	121.263	C2	C3	C4	124.727
C2	C3	H7	118.072	C3	C4	H8	111.113
C3	C4	H9	110.540	C3	C4	H10	110.540
C4	C3	H7	117.200	H5	C1	H6	117.473
H8	C4	H9	108.518	H8	C4	H10	108.518
H9	C4	H10	107.503

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

using model chemistry: wB97X-D/cc-pVDZ

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	-0.304
2	C	0.231
3	C	-0.328
4	C	-0.622
5	H	0.170
6	H	0.170
7	H	0.174
8	H	0.173
9	H	0.168
10	H	0.168

	x	y	z	Total
	0.052	-0.463	0.000	0.466
CHELPG
AIM
ESP

	x	y	z
x	6.554	-2.476	0.000
y	-2.476	10.464	0.000
z	0.000	0.000	5.081

<r²>	98.569
(<r²>)^1/2	9.928

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

using model chemistry: wB97X-D/cc-pVDZ

States and conformations

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