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	hartrees
Energy at 0K	-615.587967
Energy at 298.15K
HF Energy	-615.587967
Nuclear repulsion energy	196.481850

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'	3278	3140	2.54	70.73	0.72	0.84
2	A'	3268	3131	6.56	69.98	0.68	0.81
3	A'	3186	3052	4.08	176.27	0.12	0.21
4	A'	3184	3051	1.73	58.04	0.18	0.31
5	A'	3164	3031	6.02	36.57	0.56	0.72
6	A'	1721	1649	4.39	215.10	0.28	0.44
7	A'	1668	1598	30.25	12.96	0.29	0.45
8	A'	1476	1414	0.71	65.39	0.40	0.57
9	A'	1428	1368	4.60	4.95	0.39	0.56
10	A'	1336	1280	0.35	30.60	0.37	0.54
11	A'	1246	1193	51.38	13.10	0.42	0.59
12	A'	1049	1005	7.28	4.60	0.61	0.76
13	A'	909	871	9.88	0.51	0.49	0.66
14	A'	628	602	26.94	13.97	0.13	0.23
15	A'	525	503	2.47	5.74	0.64	0.78
16	A'	391	374	1.58	4.00	0.75	0.86
17	A'	246	236	0.15	2.76	0.69	0.82
18	A"	1015	972	17.09	0.85	0.75	0.86
19	A"	948	908	34.91	1.64	0.75	0.86
20	A"	900	862	48.98	1.70	0.75	0.86
21	A"	762	730	0.58	15.78	0.75	0.86
22	A"	669	641	0.23	2.20	0.75	0.86
23	A"	418	400	4.56	4.88	0.75	0.86
24	A"	152	145	0.23	2.91	0.75	0.86

Atom	x (Å)	y (Å)
C1	-0.324	1.885
C2	0.000	0.586
C3	1.374	0.087
C4	1.770	-1.191
Cl5	-1.296	-0.617
H6	0.462	2.635
H7	-1.352	2.228
H8	2.120	0.881
H9	2.825	-1.444
H10	1.063	-2.014

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10
C1		1.3383	2.4728	3.7206	2.6839	1.0861	1.0834	2.6417	4.5821	4.1383
C2	1.3383		1.4617	2.5080	1.7685	2.0997	2.1264	2.1399	3.4789	2.8094
C3	2.4728	1.4617		1.3376	2.7610	2.7060	3.4657	1.0894	2.1093	2.1238
C4	3.7206	2.5080	1.3376		3.1191	4.0428	4.6292	2.1010	1.0854	1.0850
Cl5	2.6839	1.7685	2.7610	3.1191		3.6962	2.8452	3.7296	4.2035	2.7420
H6	1.0861	2.0997	2.7060	4.0428	3.6962		1.8584	2.4133	4.7135	4.6875
H7	1.0834	2.1264	3.4657	4.6292	2.8452	1.8584		3.7233	5.5610	4.8811
H8	2.6417	2.1399	1.0894	2.1010	3.7296	2.4133	3.7233		2.4291	3.0817
H9	4.5821	3.4789	2.1093	1.0854	4.2035	4.7135	5.5610	2.4291		1.8523
H10	4.1383	2.8094	2.1238	1.0850	2.7420	4.6875	4.8811	3.0817	1.8523

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.990	C1	C2	Cl5	118.861
C2	C1	H6	119.649	C2	C1	H7	122.468
C2	C3	C4	127.203	C2	C3	H8	113.228
C3	C2	Cl5	117.149	C3	C4	H9	120.686
C3	C4	H10	122.143	C4	C3	H8	119.570
H6	C1	H7	117.883	H9	C4	H10	117.172

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

using model chemistry: B3LYPultrafine/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	-0.362
2	C	0.004
3	C	-0.071
4	C	-0.343
5	Cl	-0.031
6	H	0.163
7	H	0.173
8	H	0.144
9	H	0.152
10	H	0.171

	x	y	z	Total
	1.325	0.966	0.000	1.640
CHELPG
AIM
ESP

	x	y	z
x	8.990	-1.432	0.000
y	-1.432	11.514	0.000
z	0.000	0.000	3.015

<r²>	154.377
(<r²>)^1/2	12.425

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

using model chemistry: B3LYPultrafine/6-31G*

States and conformations

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