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	hartrees
Energy at 0K	-615.354116
Energy at 298.15K
HF Energy	-615.354116
Nuclear repulsion energy	198.437300

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'	3273	3148	0.98	67.29	0.74	0.85
2	A'	3261	3136	2.54	67.52	0.61	0.76
3	A'	3174	3053	3.92	264.96	0.11	0.20
4	A'	3172	3051	0.08	5.04	0.67	0.80
5	A'	3162	3042	2.26	27.58	0.57	0.73
6	A'	1714	1648	4.93	347.92	0.21	0.35
7	A'	1659	1595	43.84	17.11	0.28	0.44
8	A'	1449	1394	1.58	57.36	0.37	0.54
9	A'	1404	1350	8.62	4.63	0.45	0.62
10	A'	1316	1266	0.17	40.18	0.25	0.40
11	A'	1247	1200	47.93	9.99	0.47	0.64
12	A'	1036	996	4.84	4.28	0.51	0.68
13	A'	910	875	9.23	0.68	0.69	0.82
14	A'	650	625	22.19	15.71	0.05	0.09
15	A'	529	509	1.31	7.15	0.42	0.60
16	A'	389	374	1.63	2.83	0.75	0.86
17	A'	246	237	0.13	2.37	0.62	0.77
18	A"	1015	976	13.88	0.95	0.75	0.86
19	A"	965	928	41.75	5.45	0.75	0.86
20	A"	915	880	42.11	6.13	0.75	0.86
21	A"	771	741	1.16	0.29	0.75	0.86
22	A"	675	649	0.01	0.16	0.75	0.86
23	A"	427	410	10.16	0.49	0.75	0.86
24	A"	159	153	0.41	0.33	0.75	0.86

Atom	x (Å)	y (Å)
C1	-0.308	1.875
C2	0.000	0.580
C3	1.362	0.075
C4	1.732	-1.201
Cl5	-1.281	-0.599
H6	0.488	2.608
H7	-1.330	2.222
H8	2.116	0.856
H9	2.780	-1.472
H10	1.004	-2.002

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10
C1		1.3307	2.4546	3.6910	2.6580	1.0825	1.0799	2.6287	4.5529	4.0922
C2	1.3307		1.4523	2.4848	1.7408	2.0861	2.1130	2.1337	3.4547	2.7700
C3	2.4546	1.4523		1.3293	2.7272	2.6795	3.4430	1.0858	2.0983	2.1075
C4	3.6910	2.4848	1.3293		3.0728	4.0076	4.5931	2.0933	1.0816	1.0822
Cl5	2.6580	1.7408	2.7272	3.0728		3.6627	2.8209	3.6952	4.1532	2.6810
H6	1.0825	2.0861	2.6795	4.0076	3.6627		1.8592	2.3911	4.6792	4.6387
H7	1.0799	2.1130	3.4430	4.5931	2.8209	1.8592		3.7066	5.5255	4.8254
H8	2.6287	2.1337	1.0858	2.0933	3.6952	2.3911	3.7066		2.4208	3.0669
H9	4.5529	3.4547	2.0983	1.0816	4.1532	4.6792	5.5255	2.4208		1.8532
H10	4.0922	2.7700	2.1075	1.0822	2.6810	4.6387	4.8254	3.0669	1.8532

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.715	C1	C2	Cl5	119.254
C2	C1	H6	119.295	C2	C1	H7	122.114
C2	C3	C4	126.528	C2	C3	H8	113.639
C3	C2	Cl5	117.032	C3	C4	H9	120.650
C3	C4	H10	121.505	C4	C3	H8	119.833
H6	C1	H7	118.591	H9	C4	H10	117.845

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

using model chemistry: HSEh1PBE/aug-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	-0.937
2	C	0.842
3	C	-0.230
4	C	-0.874
5	Cl	-0.319
6	H	0.275
7	H	0.369
8	H	0.210
9	H	0.339
10	H	0.325

	x	y	z	Total
	1.196	0.885	0.000	1.488
CHELPG
AIM
ESP

	x	y	z
x	10.691	-1.565	0.000
y	-1.565	13.159	0.000
z	0.000	0.000	6.517

<r²>	151.913
(<r²>)^1/2	12.325

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

using model chemistry: HSEh1PBE/aug-cc-pVTZ

States and conformations

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