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	hartrees
Energy at 0K	-613.819228
Energy at 298.15K
HF Energy	-613.819228
Nuclear repulsion energy	197.921774

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'	3448	3098	4.21	69.61	0.73	0.85
2	A'	3442	3092	8.21	72.39	0.71	0.83
3	A'	3364	3022	9.91	184.71	0.15	0.26
4	A'	3356	3016	3.78	40.48	0.21	0.35
5	A'	3345	3005	3.49	24.25	0.54	0.70
6	A'	1888	1697	8.02	346.35	0.29	0.44
7	A'	1819	1635	26.58	7.95	0.40	0.57
8	A'	1597	1435	0.41	81.05	0.40	0.57
9	A'	1545	1389	4.66	5.85	0.48	0.64
10	A'	1447	1300	1.29	43.37	0.36	0.53
11	A'	1353	1216	52.54	13.64	0.38	0.55
12	A'	1139	1023	6.41	6.11	0.59	0.74
13	A'	979	880	11.53	0.96	0.22	0.36
14	A'	682	613	25.89	14.22	0.14	0.25
15	A'	567	510	2.18	6.89	0.62	0.77
16	A'	423	380	1.89	3.91	0.75	0.86
17	A'	264	237	0.24	2.76	0.71	0.83
18	A"	1124	1010	13.85	4.99	0.75	0.86
19	A"	1091	980	55.71	4.09	0.75	0.86
20	A"	1061	953	51.52	5.29	0.75	0.86
21	A"	839	754	0.59	19.42	0.75	0.86
22	A"	743	668	0.27	5.37	0.75	0.86
23	A"	454	408	6.55	5.63	0.75	0.86
24	A"	143	128	0.29	3.19	0.75	0.86

Atom	x (Å)	y (Å)
C1	-0.289	1.868
C2	0.000	0.581
C3	1.375	0.059
C4	1.746	-1.209
Cl5	-1.303	-0.586
H6	0.503	2.595
H7	-1.299	2.230
H8	2.125	0.831
H9	2.789	-1.469
H10	1.042	-2.018

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10
C1		1.3193	2.4586	3.6892	2.6559	1.0747	1.0724	2.6274	4.5400	4.1084
C2	1.3193		1.4710	2.5005	1.7496	2.0753	2.0988	2.1397	3.4612	2.8006
C3	2.4586	1.4710		1.3204	2.7546	2.6817	3.4444	1.0770	2.0814	2.1036
C4	3.6892	2.5005	1.3204		3.1121	4.0012	4.5929	2.0750	1.0745	1.0732
Cl5	2.6559	1.7496	2.7546	3.1121		3.6579	2.8163	3.7097	4.1858	2.7477
H6	1.0747	2.0753	2.6817	4.0012	3.6579		1.8383	2.3957	4.6624	4.6444
H7	1.0724	2.0988	3.4444	4.5929	2.8163	1.8383		3.6984	5.5127	4.8505
H8	2.6274	2.1397	1.0770	2.0750	3.7097	2.3957	3.6984		2.3944	3.0488
H9	4.5400	3.4612	2.0814	1.0745	4.1858	4.6624	5.5127	2.3944		1.8310
H10	4.1084	2.8006	2.1036	1.0732	2.7477	4.6444	4.8505	3.0488	1.8310

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.468	C1	C2	Cl5	119.202
C2	C1	H6	119.856	C2	C1	H7	122.360
C2	C3	C4	127.136	C2	C3	H8	113.330
C3	C2	Cl5	117.330	C3	C4	H9	120.362
C3	C4	H10	122.660	C4	C3	H8	119.534
H6	C1	H7	117.783	H9	C4	H10	116.978

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

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
1	C	-0.401
2	C	-0.064
3	C	-0.136
4	C	-0.398
5	Cl	-0.018
6	H	0.200
7	H	0.213
8	H	0.203
9	H	0.190
10	H	0.212

	x	y	z	Total
	1.452	1.054	0.000	1.794
CHELPG
AIM
ESP

	x	y	z
x	8.112	-1.344	0.000
y	-1.344	11.622	0.000
z	0.000	0.000	2.963

<r²>	153.026
(<r²>)^1/2	12.370

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

using model chemistry: HF/6-31G*

States and conformations

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