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	hartrees
Energy at 0K	-615.500552
Energy at 298.15K
HF Energy	-615.500552
Nuclear repulsion energy	195.130971

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'	3324	3147	1.66	70.34	0.72	0.84
2	A'	3312	3135	6.25	69.18	0.66	0.79
3	A'	3218	3046	4.12	156.45	0.12	0.21
4	A'	3216	3044	2.27	85.36	0.17	0.28
5	A'	3196	3025	4.58	38.61	0.56	0.72
6	A'	1752	1659	7.83	260.60	0.29	0.44
7	A'	1692	1601	31.26	3.89	0.39	0.56
8	A'	1504	1424	1.08	57.30	0.41	0.58
9	A'	1457	1379	9.52	4.87	0.41	0.58
10	A'	1365	1292	0.64	28.59	0.35	0.52
11	A'	1269	1202	56.84	11.12	0.38	0.55
12	A'	1072	1015	12.49	4.79	0.66	0.80
13	A'	927	878	8.01	0.69	0.61	0.76
14	A'	614	582	28.21	17.81	0.16	0.27
15	A'	528	500	5.60	5.91	0.75	0.86
16	A'	391	370	1.17	4.82	0.75	0.86
17	A'	247	234	0.28	3.34	0.69	0.82
18	A"	1040	985	14.00	3.45	0.75	0.86
19	A"	1003	949	76.62	2.24	0.75	0.86
20	A"	966	914	64.73	3.84	0.75	0.86
21	A"	779	738	0.33	18.60	0.75	0.86
22	A"	679	643	0.19	2.07	0.75	0.86
23	A"	426	403	8.97	4.65	0.75	0.86
24	A"	151	143	0.38	3.33	0.75	0.86

Atom	x (Å)	y (Å)
C1	-0.396	1.884
C2	0.000	0.608
C3	1.380	0.153
C4	1.813	-1.113
Cl5	-1.281	-0.689
H6	0.344	2.676
H7	-1.439	2.169
H8	2.100	0.969
H9	2.872	-1.338
H10	1.129	-1.954

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10
C1		1.3356	2.4802	3.7233	2.7208	1.0843	1.0804	2.6588	4.5894	4.1298
C2	1.3356		1.4532	2.5000	1.8236	2.0956	2.1225	2.1305	3.4693	2.8001
C3	2.4802	1.4532		1.3383	2.7915	2.7267	3.4653	1.0878	2.1093	2.1218
C4	3.7233	2.5000	1.3383		3.1229	4.0634	4.6199	2.1018	1.0827	1.0830
Cl5	2.7208	1.8236	2.7915	3.1229		3.7368	2.8624	3.7657	4.2035	2.7224
H6	1.0843	2.0956	2.7267	4.0634	3.7368		1.8535	2.4485	4.7432	4.6954
H7	1.0804	2.1225	3.4653	4.6199	2.8624	1.8535		3.7365	5.5569	4.8572
H8	2.6588	2.1305	1.0878	2.1018	3.7657	2.4485	3.7365		2.4326	3.0794
H9	4.5894	3.4693	2.1093	1.0827	4.2035	4.7432	5.5569	2.4326		1.8478
H10	4.1298	2.8001	2.1218	1.0830	2.7224	4.6954	4.8572	3.0794	1.8478

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.526	C1	C2	Cl5	118.089
C2	C1	H6	119.633	C2	C1	H7	122.574
C2	C3	C4	127.112	C2	C3	H8	113.175
C3	C2	Cl5	116.385	C3	C4	H9	120.842
C3	C4	H10	122.039	C4	C3	H8	119.712
H6	C1	H7	117.793	H9	C4	H10	117.119

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

using model chemistry: mPW1PW91/6-31G

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	-0.349
2	C	-0.202
3	C	-0.085
4	C	-0.361
5	Cl	0.072
6	H	0.186
7	H	0.194
8	H	0.183
9	H	0.169
10	H	0.194

	x	y	z	Total
	1.622	1.319	0.000	2.090
CHELPG
AIM
ESP

	x	y	z
x	8.814	-1.428	0.000
y	-1.428	11.339	0.000
z	0.000	0.000	2.521

<r²>	155.891
(<r²>)^1/2	12.486

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

using model chemistry: mPW1PW91/6-31G

States and conformations

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