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	hartrees
Energy at 0K	-155.992804
Energy at 298.15K	-155.997783
Nuclear repulsion energy	102.060677

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3138	3026	20.81
2	A'	3131	3019	7.49
3	A'	3123	3011	0.88
4	A'	3031	2922	39.28
5	A'	2054	1981	44.10
6	A'	1508	1454	3.60
7	A'	1478	1426	8.60
8	A'	1412	1361	2.95
9	A'	1364	1315	8.93
10	A'	1151	1110	0.24
11	A'	1092	1053	3.09
12	A'	880	849	12.53
13	A'	873	841	53.95
14	A'	574	553	10.30
15	A'	214	206	2.01
16	A"	3205	3090	3.37
17	A"	3084	2973	20.32
18	A"	1488	1435	7.45
19	A"	1060	1022	0.98
20	A"	1026	989	0.20
21	A"	894	862	19.59
22	A"	540	521	4.36
23	A"	347	335	10.23
24	A"	164	158	0.93

Atom	x (Å)	y (Å)	z (Å)
C1	-0.676	1.839	0.000
C2	0.000	0.716	0.000
C3	0.677	-0.407	0.000
C4	0.068	-1.790	0.000
H5	-0.968	2.326	0.928
H6	-0.968	2.326	-0.928
H7	1.767	-0.348	0.000
H8	-1.024	-1.742	0.000
H9	0.390	-2.355	-0.883
H10	0.390	-2.355	0.883

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.3107	2.6215	3.7036	1.0881	1.0881	3.2783	3.5976	4.4161	4.4161
C2	1.3107		1.3108	2.5061	2.0955	2.0955	2.0622	2.6625	3.2187	3.2187
C3	2.6215	1.3108		1.5114	3.3218	3.3218	1.0912	2.1630	2.1583	2.1583
C4	3.7036	2.5061	1.5114		4.3438	4.3438	2.2286	1.0929	1.0967	1.0967
H5	1.0881	2.0955	3.3218	4.3438		1.8562	3.9358	4.1724	5.1992	4.8739
H6	1.0881	2.0955	3.3218	4.3438	1.8562		3.9358	4.1724	4.8739	5.1992
H7	3.2783	2.0622	1.0912	2.2286	3.9358	3.9358		3.1201	2.5894	2.5894
H8	3.5976	2.6625	2.1630	1.0929	4.1724	4.1724	3.1201		1.7762	1.7762
H9	4.4161	3.2187	2.1583	1.0967	5.1992	4.8739	2.5894	1.7762		1.7655
H10	4.4161	3.2187	2.1583	1.0967	4.8739	5.1992	2.5894	1.7762	1.7655

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.922	C2	C1	H5	121.470
C2	C1	H6	121.470	C2	C3	C4	125.097
C2	C3	H7	118.019	C3	C4	H8	111.296
C3	C4	H9	110.687	C3	C4	H10	110.687
C4	C3	H7	116.885	H5	C1	H6	117.060
H8	C4	H9	108.420	H8	C4	H10	108.420
H9	C4	H10	107.197

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

using model chemistry: B3LYP/6-31+G**

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	ESP
1	C	-0.516	-0.473
2	C	0.618	0.080
3	C	-0.416	-0.203
4	C	-0.621	-0.022
5	H	0.153	0.190
6	H	0.153	0.190
7	H	0.153	0.124
8	H	0.160	0.046
9	H	0.159	0.034
10	H	0.159	0.034

	x	y	z	Total
	0.057	-0.475	0.000	0.479
CHELPG
AIM
ESP	0.046	-0.410	0.000	0.412

	x	y	z
x	6.671	-2.478	0.000
y	-2.478	10.828	0.000
z	0.000	0.000	5.144

<r²>	99.417
(<r²>)^1/2	9.971

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

using model chemistry: B3LYP/6-31+G**

States and conformations

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