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	hartrees
Energy at 0K	-608.239026
Energy at 298.15K
HF Energy	-608.150993
Nuclear repulsion energy	193.707949

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'	3599	3599	2.15	28.82	0.68	0.81
2	A'	3599	3599	3.84	56.16	0.75	0.86
3	A'	3488	3488	1.59	52.38	0.25	0.40
4	A'	3441	3441	2.04	65.66	0.12	0.22
5	A'	3438	3438	80.79	14.50	0.20	0.34
6	A'	1821	1821	4.02	82.85	0.25	0.40
7	A'	1766	1766	5.04	4.19	0.42	0.59
8	A'	1568	1568	0.60	59.90	0.45	0.62
9	A'	1519	1519	1.97	3.96	0.60	0.75
10	A'	1405	1405	3.30	19.66	0.54	0.70
11	A'	1338	1338	40.89	14.05	0.33	0.50
12	A'	1103	1103	7.60	4.00	0.73	0.84
13	A'	958	958	4.60	1.93	0.28	0.44
14	A'	683	683	13.18	10.03	0.17	0.29
15	A'	533	533	0.72	4.58	0.63	0.77
16	A'	377	377	1.92	2.51	0.75	0.86
17	A'	235	235	0.57	1.76	0.69	0.82
18	A"	1101	1101	8.52	0.22	0.75	0.86
19	A"	1001	1001	15.42	0.47	0.75	0.86
20	A"	953	953	24.60	0.48	0.75	0.86
21	A"	810	810	0.18	11.67	0.75	0.86
22	A"	706	706	2.67	2.78	0.75	0.86
23	A"	408	408	0.53	3.00	0.75	0.86
24	A"	127	127	0.23	2.01	0.75	0.86

Atom	x (Å)	y (Å)
C1	-0.354	1.911
C2	0.000	0.610
C3	1.413	0.110
C4	1.783	-1.182
Cl5	-1.301	-0.651
H6	0.420	2.687
H7	-1.401	2.234
H8	2.167	0.911
H9	2.840	-1.471
H10	1.041	-1.988

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10
C1		1.3488	2.5235	3.7599	2.7319	1.0961	1.0949	2.7124	4.6519	4.1419
C2	1.3488		1.4990	2.5278	1.8120	2.1195	2.1443	2.1875	3.5205	2.7991
C3	2.5235	1.4990		1.3442	2.8193	2.7619	3.5252	1.0990	2.1294	2.1316
C4	3.7599	2.5278	1.3442		3.1295	4.1024	4.6692	2.1274	1.0957	1.0959
Cl5	2.7319	1.8120	2.8193	3.1295		3.7560	2.8865	3.8033	4.2215	2.6971
H6	1.0961	2.1195	2.7619	4.1024	3.7560		1.8763	2.4917	4.8109	4.7169
H7	1.0949	2.1443	3.5252	4.6692	2.8865	1.8763		3.8049	5.6306	4.8772
H8	2.7124	2.1875	1.0990	2.1274	3.8033	2.4917	3.8049		2.4744	3.1099
H9	4.6519	3.5205	2.1294	1.0957	4.2215	4.8109	5.6306	2.4744		1.8721
H10	4.1419	2.7991	2.1316	1.0959	2.6971	4.7169	4.8772	3.1099	1.8721

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.692	C1	C2	Cl5	118.877
C2	C1	H6	119.842	C2	C1	H7	122.340
C2	C3	C4	125.428	C2	C3	H8	113.810
C3	C2	Cl5	116.430	C3	C4	H9	121.228
C3	C4	H10	121.425	C4	C3	H8	120.762
H6	C1	H7	117.819	H9	C4	H10	117.347

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

using model chemistry: B2PLYP/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	-0.138
2	C	0.038
3	C	-0.066
4	C	-0.133
5	Cl	-0.137
6	H	0.087
7	H	0.094
8	H	0.082
9	H	0.081
10	H	0.091

	x	y	z	Total
	1.597	1.229	0.000	2.015
CHELPG
AIM
ESP

	x	y	z
x	5.079	-0.742	0.000
y	-0.742	7.056	0.000
z	0.000	0.000	0.777

<r²>	156.597
(<r²>)^1/2	12.514

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

using model chemistry: B2PLYP/STO-3G

States and conformations

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