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	hartrees
Energy at 0K	-615.318004
Energy at 298.15K	-615.311510
HF Energy	-615.587967
Nuclear repulsion energy	196.487665

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	3148	2.54	70.73	0.72	0.84
2	A'	3268	3138	6.56	69.98	0.68	0.81
3	A'	3186	3059	4.08	176.27	0.12	0.21
4	A'	3184	3058	1.73	58.04	0.18	0.31
5	A'	3164	3038	6.02	36.57	0.56	0.72
6	A'	1721	1653	4.39	215.10	0.28	0.44
7	A'	1668	1602	30.25	12.96	0.29	0.45
8	A'	1476	1418	0.71	65.39	0.40	0.57
9	A'	1428	1372	4.60	4.95	0.39	0.56
10	A'	1336	1283	0.35	30.60	0.37	0.54
11	A'	1246	1196	51.38	13.10	0.42	0.59
12	A'	1049	1007	7.28	4.60	0.61	0.76
13	A'	909	873	9.88	0.51	0.49	0.66
14	A'	628	603	26.94	13.97	0.13	0.23
15	A'	525	505	2.47	5.74	0.64	0.78
16	A'	391	375	1.58	4.00	0.75	0.86
17	A'	246	236	0.15	2.76	0.69	0.82
18	A"	1015	974	17.09	0.85	0.75	0.86
19	A"	948	910	34.91	1.64	0.75	0.86
20	A"	900	864	48.98	1.70	0.75	0.86
21	A"	762	731	0.58	15.78	0.75	0.86
22	A"	669	643	0.23	2.20	0.75	0.86
23	A"	418	401	4.56	4.88	0.75	0.86
24	A"	152	146	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	118.888
C2	C1	H6	119.661	C2	C1	H7	122.478
C2	C3	C4	127.189	C2	C3	H8	113.232
C3	C2	Cl5	117.122	C3	C4	H9	120.698
C3	C4	H10	122.150	C4	C3	H8	119.579
H6	C1	H7	117.861	H9	C4	H10	117.152

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

using model chemistry: G3B3

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

<r²>	154.377
(<r²>)^1/2	12.425

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

using model chemistry: G3B3

States and conformations

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