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	hartrees
Energy at 0K	-24.453060
Energy at 298.15K	-24.454514
HF Energy	-24.105505
Nuclear repulsion energy	44.521068

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3184	3107	23.47
2	A	3080	3006	0.00
3	A	2086	2036	0.00
4	A	1502	1466	0.00
5	A	1080	1054	0.01
6	A	840	819	0.00
7	A	837	817	0.00
8	A	772	753	0.00
9	A	223	218	9.33
10	A	58	56	0.00
11	B	3184	3108	0.00
12	B	3082	3008	16.07
13	B	1590	1552	4.68
14	B	1437	1402	0.02
15	B	1040	1015	0.00
16	B	843	822	130.77
17	B	359	350	0.00
18	B	219	214	5.04

Atom	x (Å)	y (Å)	z (Å)
C1	0.007	0.650	-0.002
C2	-0.007	-0.650	-0.002
C3	0.000	2.003	0.001
C4	0.000	-2.003	0.001
H5	-0.003	2.569	0.938
H6	-0.003	2.572	-0.934
H7	0.003	-2.572	-0.934
H8	0.003	-2.569	0.938

	C1	C2	C3	C4	H5	H6	H7	H8
C1		1.2996	1.3538	2.6532	2.1368	2.1368	3.3543	3.3531
C2	1.2996		2.6532	1.3538	3.3531	3.3543	2.1368	2.1368
C3	1.3538	2.6532		4.0070	1.0944	1.0944	4.6703	4.6676
C4	2.6532	1.3538	4.0070		4.6676	4.6703	1.0944	1.0944
H5	2.1368	3.3531	1.0944	4.6676		1.8718	5.4715	5.1383
H6	2.1368	3.3543	1.0944	4.6703	1.8718		5.1445	5.4715
H7	3.3543	2.1368	4.6703	1.0944	5.4715	5.1445		1.8718
H8	3.3531	2.1368	4.6676	1.0944	5.1383	5.4715	1.8718

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	179.133	C1	C3	H5	121.219
C1	C3	H6	121.219	C2	C1	C3	179.133
C2	C4	H7	121.219	C2	C4	H8	121.219
H5	C3	H6	117.562	H7	C4	H8	117.562

All results from a given calculation for H₂CCCCH₂ (Butatriene)

using model chemistry: MP2/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	0.296
2	C	0.296
3	C	-0.601
4	C	-0.601
5	H	0.153
6	H	0.152
7	H	0.152
8	H	0.153

	x	y	z	Total
	0.000	0.000	0.004	0.004
CHELPG
AIM
ESP

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for H2CCCCH2 (Butatriene)

using model chemistry: MP2/CEP-121G

States and conformations

All results from a given calculation for H₂CCCCH₂ (Butatriene)