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	hartrees
Energy at 0K	-155.752365
Energy at 298.15K	-155.757249
Nuclear repulsion energy	101.644348

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3085	3041	20.73
2	A'	3071	3027	7.66
3	A'	3062	3018	3.94
4	A'	2974	2932	35.33
5	A'	2029	2000	25.96
6	A'	1484	1463	2.63
7	A'	1450	1429	6.33
8	A'	1381	1361	2.47
9	A'	1339	1320	7.31
10	A'	1138	1122	0.16
11	A'	1070	1055	3.30
12	A'	869	857	5.67
13	A'	821	809	55.12
14	A'	563	555	4.91
15	A'	206	203	0.79
16	A"	3138	3093	5.84
17	A"	3030	2987	20.72
18	A"	1464	1443	6.41
19	A"	1031	1016	0.00
20	A"	998	984	0.02
21	A"	868	856	16.08
22	A"	521	514	5.54
23	A"	342	337	4.69
24	A"	169	167	0.82

Atom	x (Å)	y (Å)	z (Å)
C1	-0.685	1.841	0.000
C2	0.000	0.718	0.000
C3	0.682	-0.409	0.000
C4	0.073	-1.791	0.000
H5	-0.985	2.334	0.933
H6	-0.985	2.334	-0.933
H7	1.781	-0.353	0.000
H8	-1.027	-1.744	0.000
H9	0.397	-2.364	-0.888
H10	0.397	-2.364	0.888

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.3153	2.6324	3.7105	1.0972	1.0972	3.3007	3.6018	4.4324	4.4324
C2	1.3153		1.3172	2.5104	2.1101	2.1101	2.0783	2.6681	3.2325	3.2325
C3	2.6324	1.3172		1.5108	3.3427	3.3427	1.1002	2.1692	2.1669	2.1669
C4	3.7105	2.5104	1.5108		4.3601	4.3601	2.2327	1.1010	1.1057	1.1057
H5	1.0972	2.1101	3.3427	4.3601		1.8659	3.9678	4.1843	5.2255	4.8981
H6	1.0972	2.1101	3.3427	4.3601	1.8659		3.9678	4.1843	4.8981	5.2255
H7	3.3007	2.0783	1.1002	2.2327	3.9678	3.9678		3.1337	2.5979	2.5979
H8	3.6018	2.6681	2.1692	1.1010	4.1843	4.1843	3.1337		1.7893	1.7893
H9	4.4324	3.2325	2.1669	1.1057	5.2255	4.8981	2.5979	1.7893		1.7764
H10	4.4324	3.2325	2.1669	1.1057	4.8981	5.2255	2.5979	1.7893	1.7764

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.813	C2	C1	H5	121.754
C2	C1	H6	121.754	C2	C3	C4	125.036
C2	C3	H7	118.299	C3	C4	H8	111.338
C3	C4	H9	110.873	C3	C4	H10	110.873
C4	C3	H7	116.665	H5	C1	H6	116.492
H8	C4	H9	108.354	H8	C4	H10	108.354
H9	C4	H10	106.893

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

using model chemistry: PBEPBE/6-31G*

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	-0.560
2	C	0.357
3	C	-0.314
4	C	-0.511
5	H	0.172
6	H	0.172
7	H	0.162
8	H	0.176
9	H	0.173
10	H	0.173

	x	y	z	Total
	0.059	-0.428	0.000	0.433
CHELPG
AIM
ESP

	x	y	z
x	5.525	-2.620	0.000
y	-2.620	9.850	0.000
z	0.000	0.000	4.181

<r²>	99.421
(<r²>)^1/2	9.971

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

using model chemistry: PBEPBE/6-31G*

States and conformations

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