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	hartrees
Energy at 0K	-154.909709
Energy at 298.15K	-154.914957
Nuclear repulsion energy	102.985611

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3310	2987	18.00
2	A'	3301	2980	7.78
3	A'	3274	2955	17.06
4	A'	3180	2870	50.09
5	A'	2226	2009	53.30
6	A'	1636	1477	1.90
7	A'	1608	1451	3.65
8	A'	1547	1397	3.86
9	A'	1482	1337	14.09
10	A'	1233	1113	0.02
11	A'	1190	1074	3.30
12	A'	1001	903	56.65
13	A'	941	849	2.77
14	A'	622	562	7.63
15	A'	232	209	0.80
16	A"	3380	3051	7.31
17	A"	3234	2919	37.57
18	A"	1612	1455	4.89
19	A"	1166	1053	2.15
20	A"	1121	1012	0.61
21	A"	984	888	17.02
22	A"	591	534	3.58
23	A"	378	341	6.14
24	A"	179	161	0.41

Atom	x (Å)	y (Å)	z (Å)
C1	-0.679	1.815	0.000
C2	0.000	0.711	0.000
C3	0.678	-0.395	0.000
C4	0.071	-1.775	0.000
H5	-0.970	2.291	0.921
H6	-0.970	2.291	-0.921
H7	1.755	-0.328	0.000
H8	-1.011	-1.727	0.000
H9	0.390	-2.333	-0.876
H10	0.390	-2.333	0.876

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2966	2.5931	3.6677	1.0765	1.0765	3.2426	3.5579	4.3727	4.3727
C2	1.2966		1.2965	2.4865	2.0703	2.0703	2.0389	2.6389	3.1913	3.1913
C3	2.5931	1.2965		1.5077	3.2826	3.2826	1.0792	2.1510	2.1467	2.1467
C4	3.6677	2.4865	1.5077		4.2968	4.2968	2.2204	1.0829	1.0864	1.0864
H5	1.0765	2.0703	3.2826	4.2968		1.8414	3.8896	4.1223	5.1440	4.8204
H6	1.0765	2.0703	3.2826	4.2968	1.8414		3.8896	4.1223	4.8204	5.1440
H7	3.2426	2.0389	1.0792	2.2204	3.8896	3.8896		3.0996	2.5793	2.5793
H8	3.5579	2.6389	2.1510	1.0829	4.1223	4.1223	3.0996		1.7597	1.7597
H9	4.3727	3.1913	2.1467	1.0864	5.1440	4.8204	2.5793	1.7597		1.7511
H10	4.3727	3.1913	2.1467	1.0864	4.8204	5.1440	2.5793	1.7597	1.7511

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.946	C2	C1	H5	121.204
C2	C1	H6	121.204	C2	C3	C4	124.754
C2	C3	H7	117.951	C3	C4	H8	111.197
C3	C4	H9	110.639	C3	C4	H10	110.639
C4	C3	H7	117.295	H5	C1	H6	117.591
H8	C4	H9	108.421	H8	C4	H10	108.421
H9	C4	H10	107.403

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

using model chemistry: HF/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	CHELPG
1	C	-0.385	-0.402
2	C	0.141	0.078
3	C	-0.236	-0.251
4	C	-0.348	0.170
5	H	0.146	0.164
6	H	0.146	0.164
7	H	0.151	0.125
8	H	0.133	-0.012
9	H	0.126	-0.017
10	H	0.126	-0.017

	x	y	z	Total
	0.066	-0.371	0.000	0.377
CHELPG
AIM
ESP

	x	y	z
x	5.432	-2.738	0.000
y	-2.738	9.455	0.000
z	0.000	0.000	4.040

<r²>	97.523
(<r²>)^1/2	9.875

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

using model chemistry: HF/6-31G**

States and conformations

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