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	hartrees
Energy at 0K	-154.639759
Energy at 298.15K	-154.641775
HF Energy	-154.639759
Nuclear repulsion energy	88.334741

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3078	3025	0.00
2	A_g	2157	2120	0.00
3	A_g	1442	1417	0.00
4	A_g	887	872	0.00
5	A_u	752	739	0.00
6	B_1u	3080	3027	13.11
7	B_1u	1642	1613	20.20
8	B_1u	1387	1363	0.01
9	B_2g	840	826	0.00
10	B_2g	568	558	0.00
11	B_2u	3156	3101	10.03
12	B_2u	1023	1006	0.14
13	B_2u	218	214	9.01
14	B_3g	3156	3102	0.00
15	B_3g	995	978	0.00
16	B_3g	337	331	0.00
17	B_3u	843	828	113.17
18	B_3u	229	225	7.32

Atom	y (Å)	z (Å)
C1	0.000	0.638
C2	0.000	-0.638
C3	0.000	1.965
C4	0.000	-1.965
H5	0.931	2.535
H6	-0.931	2.535
H7	0.931	-2.535
H8	-0.931	-2.535

	C1	C2	C3	C4	H5	H6	H7	H8
C1		1.2764	1.3270	2.6034	2.1135	2.1135	3.3075	3.3075
C2	1.2764		2.6034	1.3270	3.3075	3.3075	2.1135	2.1135
C3	1.3270	2.6034		3.9304	1.0919	1.0919	4.5960	4.5960
C4	2.6034	1.3270	3.9304		4.5960	4.5960	1.0919	1.0919
H5	2.1135	3.3075	1.0919	4.5960		1.8624	5.0709	5.4021
H6	2.1135	3.3075	1.0919	4.5960	1.8624		5.4021	5.0709
H7	3.3075	2.1135	4.5960	1.0919	5.0709	5.4021		1.8624
H8	3.3075	2.1135	4.5960	1.0919	5.4021	5.0709	1.8624

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	H5	121.538
C1	C3	H6	121.538	C2	C1	C3	180.000
C2	C4	H7	121.538	C2	C4	H8	121.538
H5	C3	H6	116.924	H7	C4	H8	116.924

All results from a given calculation for H₂CCCCH₂ (Butatriene)

using model chemistry: B97D3/6-31+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
1	C	0.348
2	C	0.348
3	C	-0.681
4	C	-0.681
5	H	0.167
6	H	0.167
7	H	0.167
8	H	0.167

<r²>	94.676
(<r²>)^1/2	9.730

All results from a given calculation for H2CCCCH2 (Butatriene)

using model chemistry: B97D3/6-31+G**

States and conformations

All results from a given calculation for H₂CCCCH₂ (Butatriene)