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	hartrees
Energy at 0K	-615.687735
Energy at 298.15K
HF Energy	-615.687735
Nuclear repulsion energy	197.387341

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'	3251	3143	1.63	70.64	0.73	0.85
2	A'	3241	3133	4.25	71.52	0.64	0.78
3	A'	3157	3052	4.43	261.74	0.13	0.23
4	A'	3156	3051	0.70	13.08	0.50	0.67
5	A'	3142	3037	4.00	31.54	0.70	0.82
6	A'	1698	1641	4.51	269.81	0.26	0.41
7	A'	1647	1592	40.78	18.39	0.26	0.41
8	A'	1459	1410	1.15	55.40	0.42	0.59
9	A'	1411	1364	6.00	5.33	0.39	0.56
10	A'	1327	1283	0.12	37.51	0.30	0.46
11	A'	1235	1193	47.23	12.08	0.41	0.59
12	A'	1044	1010	5.26	4.92	0.55	0.71
13	A'	902	872	10.66	0.73	0.69	0.82
14	A'	626	605	24.03	14.82	0.11	0.21
15	A'	526	508	2.91	6.14	0.60	0.75
16	A'	391	378	1.62	3.82	0.75	0.86
17	A'	244	236	0.14	2.69	0.68	0.81
18	A"	1016	982	14.46	1.36	0.75	0.86
19	A"	963	931	39.12	2.44	0.75	0.86
20	A"	914	884	43.35	2.68	0.75	0.86
21	A"	767	741	1.01	4.59	0.75	0.86
22	A"	672	650	0.02	0.50	0.75	0.86
23	A"	424	410	7.91	1.59	0.75	0.86
24	A"	156	151	0.26	1.33	0.75	0.86

Atom	x (Å)	y (Å)
C1	-0.321	1.877
C2	0.000	0.585
C3	1.369	0.086
C4	1.759	-1.186
Cl5	-1.290	-0.614
H6	0.463	2.621
H7	-1.345	2.216
H8	2.114	0.874
H9	2.810	-1.439
H10	1.050	-2.001

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10
C1		1.3315	2.4623	3.7028	2.6725	1.0814	1.0786	2.6333	4.5609	4.1132
C2	1.3315		1.4566	2.4963	1.7610	2.0884	2.1144	2.1335	3.4630	2.7908
C3	2.4623	1.4566		1.3307	2.7493	2.6918	3.4499	1.0849	2.0986	2.1111
C4	3.7028	2.4963	1.3307		3.1029	4.0217	4.6058	2.0908	1.0806	1.0804
Cl5	2.6725	1.7610	2.7493	3.1029		3.6796	2.8304	3.7150	4.1824	2.7204
H6	1.0814	2.0884	2.6918	4.0217	3.6796		1.8533	2.4029	4.6897	4.6591
H7	1.0786	2.1144	3.4499	4.6058	2.8304	1.8533		3.7099	5.5341	4.8498
H8	2.6333	2.1335	1.0849	2.0908	3.7150	2.4029	3.7099		2.4163	3.0659
H9	4.5609	3.4630	2.0986	1.0806	4.1824	4.6897	5.5341	2.4163		1.8474
H10	4.1132	2.7908	2.1111	1.0804	2.7204	4.6591	4.8498	3.0659	1.8474

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.986	C1	C2	Cl5	118.929
C2	C1	H6	119.520	C2	C1	H7	122.292
C2	C3	C4	127.105	C2	C3	H8	113.357
C3	C2	Cl5	117.085	C3	C4	H9	120.636
C3	C4	H10	121.876	C4	C3	H8	119.538
H6	C1	H7	118.188	H9	C4	H10	117.488

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

using model chemistry: B3LYPultrafine/cc-pVTZ

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	-0.292
2	C	0.143
3	C	-0.071
4	C	-0.262
5	Cl	-0.127
6	H	0.119
7	H	0.130
8	H	0.120
9	H	0.117
10	H	0.122

	x	y	z	Total
	1.226	0.909	0.000	1.526
CHELPG
AIM
ESP

	x	y	z
x	10.007	-1.553	0.000
y	-1.553	12.563	0.000
z	0.000	0.000	4.833

<r²>	153.542
(<r²>)^1/2	12.391

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

using model chemistry: B3LYPultrafine/cc-pVTZ

States and conformations

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