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	hartrees
Energy at 0K	-615.497035
Energy at 298.15K
HF Energy	-615.497035
Nuclear repulsion energy	194.871613

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'	3196	3171	2.85	74.80	0.72	0.84
2	A'	3185	3160	7.11	72.57	0.67	0.81
3	A'	3098	3074	4.30	205.64	0.11	0.20
4	A'	3098	3074	1.69	43.42	0.23	0.38
5	A'	3074	3050	7.01	46.17	0.50	0.66
6	A'	1647	1635	3.62	184.20	0.28	0.44
7	A'	1600	1588	30.57	16.38	0.28	0.44
8	A'	1427	1416	0.71	64.29	0.39	0.57
9	A'	1379	1369	3.33	5.25	0.35	0.52
10	A'	1293	1283	0.29	30.89	0.37	0.54
11	A'	1196	1186	52.03	11.24	0.44	0.61
12	A'	1014	1006	7.00	4.49	0.62	0.76
13	A'	878	871	10.10	0.50	0.72	0.84
14	A'	596	591	28.30	16.56	0.13	0.23
15	A'	506	502	4.53	5.34	0.71	0.83
16	A'	379	376	1.39	4.28	0.75	0.86
17	A'	238	236	0.16	3.02	0.68	0.81
18	A"	977	969	15.40	0.61	0.75	0.86
19	A"	903	896	28.33	0.78	0.75	0.86
20	A"	848	842	42.32	0.82	0.75	0.86
21	A"	733	728	0.55	15.24	0.75	0.86
22	A"	642	637	0.22	1.83	0.75	0.86
23	A"	406	402	3.74	4.90	0.75	0.86
24	A"	154	153	0.21	2.98	0.75	0.86

Atom	x (Å)	y (Å)
C1	-0.348	1.898
C2	0.000	0.593
C3	1.381	0.104
C4	1.797	-1.178
Cl5	-1.300	-0.640
H6	0.433	2.662
H7	-1.386	2.227
H8	2.123	0.912
H9	2.861	-1.419
H10	1.095	-2.013

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10
C1		1.3499	2.4909	3.7500	2.7105	1.0923	1.0890	2.6598	4.6151	4.1686
C2	1.3499		1.4651	2.5236	1.7921	2.1135	2.1422	2.1463	3.4982	2.8273
C3	2.4909	1.4651		1.3486	2.7828	2.7278	3.4872	1.0962	2.1242	2.1371
C4	3.7500	2.5236	1.3486		3.1439	4.0756	4.6611	2.1154	1.0914	1.0910
Cl5	2.7105	1.7921	2.7828	3.1439		3.7290	2.8680	3.7582	4.2342	2.7610
H6	1.0923	2.1135	2.7278	4.0756	3.7290		1.8697	2.4330	4.7491	4.7221
H7	1.0890	2.1422	3.4872	4.6611	2.8680	1.8697		3.7467	5.5975	4.9126
H8	2.6598	2.1463	1.0962	2.1154	3.7582	2.4330	3.7467		2.4450	3.1006
H9	4.6151	3.4982	2.1242	1.0914	4.2342	4.7491	5.5975	2.4450		1.8642
H10	4.1686	2.8273	2.1371	1.0910	2.7610	4.7221	4.9126	3.1006	1.8642

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.422	C1	C2	Cl5	118.554
C2	C1	H6	119.481	C2	C1	H7	122.522
C2	C3	C4	127.459	C2	C3	H8	113.070
C3	C2	Cl5	117.024	C3	C4	H9	120.693
C3	C4	H10	121.971	C4	C3	H8	119.471
H6	C1	H7	117.997	H9	C4	H10	117.336

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

using model chemistry: BLYP/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	-0.223
2	C	-0.007
3	C	-0.006
4	C	-0.214
5	Cl	-0.041
6	H	0.102
7	H	0.111
8	H	0.077
9	H	0.091
10	H	0.110

	x	y	z	Total
	1.307	0.966	0.000	1.625
CHELPG
AIM
ESP

	x	y	z
x	9.554	-1.513	0.000
y	-1.513	11.765	0.000
z	0.000	0.000	3.103

<r²>	156.589
(<r²>)^1/2	12.514

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

using model chemistry: BLYP/6-31G**

States and conformations

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