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	hartrees
Energy at 0K	-608.524530
Energy at 298.15K
HF Energy	-608.524530
Nuclear repulsion energy	192.005606

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3452	3194	3.90	29.94	0.75	0.86
2	A'	3452	3194	0.40	64.01	0.70	0.82
3	A'	3333	3084	0.65	61.67	0.25	0.40
4	A'	3297	3051	0.44	78.22	0.12	0.22
5	A'	3296	3049	75.65	8.30	0.42	0.59
6	A'	1731	1601	2.68	111.02	0.26	0.41
7	A'	1689	1563	8.00	16.75	0.29	0.45
8	A'	1505	1392	0.95	73.95	0.42	0.59
9	A'	1459	1350	2.90	3.67	0.51	0.68
10	A'	1351	1250	2.28	24.17	0.49	0.66
11	A'	1270	1175	41.66	15.85	0.37	0.54
12	A'	1060	981	7.93	3.84	0.71	0.83
13	A'	913	845	5.91	1.59	0.25	0.40
14	A'	643	595	14.64	11.81	0.14	0.25
15	A'	510	472	0.72	5.42	0.62	0.76
16	A'	364	337	1.67	3.11	0.74	0.85
17	A'	224	207	0.50	2.18	0.67	0.80
18	A"	1038	960	10.44	0.19	0.75	0.86
19	A"	938	868	17.15	0.38	0.75	0.86
20	A"	880	815	27.94	0.31	0.75	0.86
21	A"	759	702	0.50	11.72	0.75	0.86
22	A"	661	611	2.27	1.61	0.75	0.86
23	A"	392	363	1.04	2.83	0.75	0.86
24	A"	134	124	0.25	1.92	0.75	0.86

Atom	x (Å)	y (Å)
C1	-0.383	1.926
C2	0.000	0.618
C3	1.419	0.132
C4	1.812	-1.167
Cl5	-1.303	-0.678
H6	0.382	2.723
H7	-1.443	2.231
H8	2.169	0.949
H9	2.881	-1.444
H10	1.074	-1.989

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10
C1		1.3625	2.5426	3.7922	2.7611	1.1050	1.1030	2.7328	4.6910	4.1768
C2	1.3625		1.5002	2.5434	1.8375	2.1399	2.1643	2.1944	3.5426	2.8194
C3	2.5426	1.5002		1.3570	2.8403	2.7916	3.5494	1.1088	2.1493	2.1490
C4	3.7922	2.5434	1.3570		3.1531	4.1451	4.7054	2.1456	1.1043	1.1048
Cl5	2.7611	1.8375	2.8403	3.1531		3.7955	2.9124	3.8344	4.2534	2.7145
H6	1.1050	2.1399	2.7916	4.1451	3.7955		1.8895	2.5192	4.8594	4.7631
H7	1.1030	2.1643	3.5494	4.7054	2.9124	1.8895		3.8330	5.6745	4.9136
H8	2.7328	2.1944	1.1088	2.1456	3.8344	2.5192	3.8330		2.4961	3.1353
H9	4.6910	3.5426	2.1493	1.1043	4.2534	4.8594	5.6745	2.4961		1.8875
H10	4.1768	2.8194	2.1490	1.1048	2.7145	4.7631	4.9136	3.1353	1.8875

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.220	C1	C2	Cl5	118.516
C2	C1	H6	119.909	C2	C1	H7	122.414
C2	C3	C4	125.711	C2	C3	H8	113.663
C3	C2	Cl5	116.264	C3	C4	H9	121.335
C3	C4	H10	121.266	C4	C3	H8	120.626
H6	C1	H7	117.677	H9	C4	H10	117.398

All results from a given calculation for CH₂CClCHCH₂ (1,3-Butadiene, 2-chloro-)

using model chemistry: BLYP/STO-3G

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	-0.146
2	C	0.027
3	C	-0.072
4	C	-0.140
5	Cl	-0.125
6	H	0.091
7	H	0.097
8	H	0.088
9	H	0.086
10	H	0.095

	x	y	z	Total
	1.545	1.159	0.000	1.931
CHELPG
AIM
ESP

	x	y	z
x	5.712	-1.039	0.000
y	-1.039	7.563	0.000
z	0.000	0.000	0.838

<r²>	158.777
(<r²>)^1/2	12.601

All results from a given calculation for CH2CClCHCH2 (1,3-Butadiene, 2-chloro-)

using model chemistry: BLYP/STO-3G

States and conformations

All results from a given calculation for CH₂CClCHCH₂ (1,3-Butadiene, 2-chloro-)