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	hartrees
Energy at 0K	-615.597028
Energy at 298.15K
HF Energy	-615.597028
Nuclear repulsion energy	197.319048

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'	3297	3160	1.25	68.53	0.74	0.85
2	A'	3286	3149	3.13	68.96	0.63	0.77
3	A'	3193	3060	4.82	213.09	0.13	0.24
4	A'	3188	3055	0.36	42.67	0.14	0.25
5	A'	3181	3049	1.87	45.49	0.25	0.40
6	A'	1724	1652	5.67	376.63	0.22	0.36
7	A'	1665	1596	42.37	12.39	0.32	0.49
8	A'	1444	1384	1.52	55.45	0.38	0.55
9	A'	1399	1341	9.20	3.86	0.47	0.64
10	A'	1313	1258	0.18	38.50	0.25	0.41
11	A'	1246	1194	50.83	9.24	0.49	0.66
12	A'	1030	987	4.91	4.14	0.54	0.70
13	A'	910	872	8.38	0.64	0.68	0.81
14	A'	649	622	23.00	16.16	0.05	0.10
15	A'	528	506	1.40	7.34	0.45	0.62
16	A'	391	375	1.60	3.05	0.75	0.86
17	A'	245	235	0.15	2.50	0.64	0.78
18	A"	1010	968	13.43	1.07	0.75	0.86
19	A"	968	928	43.83	5.53	0.75	0.86
20	A"	919	880	41.64	6.32	0.75	0.86
21	A"	767	735	0.96	0.36	0.75	0.86
22	A"	672	644	0.01	0.14	0.75	0.86
23	A"	425	407	10.37	0.44	0.75	0.86
24	A"	159	152	0.38	0.33	0.75	0.86

Atom	x (Å)	y (Å)
C1	-0.321	1.883
C2	0.000	0.584
C3	1.369	0.081
C4	1.748	-1.201
Cl5	-1.285	-0.607
H6	0.473	2.628
H7	-1.352	2.224
H8	2.124	0.870
H9	2.803	-1.466
H10	1.022	-2.012

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10
C1		1.3381	2.4698	3.7137	2.6704	1.0886	1.0862	2.6468	4.5800	4.1202
C2	1.3381		1.4580	2.4984	1.7522	2.0985	2.1256	2.1435	3.4729	2.7901
C3	2.4698	1.4580		1.3373	2.7416	2.7002	3.4632	1.0920	2.1102	2.1219
C4	3.7137	2.4984	1.3373		3.0907	4.0364	4.6198	2.1046	1.0880	1.0882
Cl5	2.6704	1.7522	2.7416	3.0907		3.6823	2.8322	3.7156	4.1777	2.7016
H6	1.0886	2.0985	2.7002	4.0364	3.6823		1.8687	2.4129	4.7116	4.6731
H7	1.0862	2.1256	3.4632	4.6198	2.8322	1.8687		3.7309	5.5574	4.8563
H8	2.6468	2.1435	1.0920	2.1046	3.7156	2.4129	3.7309		2.4324	3.0852
H9	4.5800	3.4729	2.1102	1.0880	4.1777	4.7116	5.5574	2.4324		1.8627
H10	4.1202	2.7901	2.1219	1.0882	2.7016	4.6731	4.8563	3.0852	1.8627

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.032	C1	C2	Cl5	118.957
C2	C1	H6	119.354	C2	C1	H7	122.178
C2	C3	C4	126.643	C2	C3	H8	113.628
C3	C2	Cl5	117.011	C3	C4	H9	120.580
C3	C4	H10	121.702	C4	C3	H8	119.730
H6	C1	H7	118.468	H9	C4	H10	117.717

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

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	0.542
2	C	0.483
3	C	1.524
4	C	0.117
5	Cl	-0.304
6	H	-0.427
7	H	-0.431
8	H	-0.654
9	H	-0.419
10	H	-0.430

	x	y	z	Total
	1.247	0.924	0.000	1.552
CHELPG
AIM
ESP

	x	y	z
x	10.673	-1.628	0.000
y	-1.628	13.198	0.000
z	0.000	0.000	6.499

<r²>	153.372
(<r²>)^1/2	12.384

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

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