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	hartrees
Energy at 0K	-615.187951
Energy at 298.15K
HF Energy	-615.187951
Nuclear repulsion energy	195.912434

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'	3210	3173	1.67	77.74	0.73	0.85
2	A'	3198	3161	4.12	77.74	0.64	0.78
3	A'	3109	3073	2.70	185.84	0.14	0.25
4	A'	3107	3071	1.36	100.70	0.14	0.25
5	A'	3093	3057	5.19	39.64	0.64	0.78
6	A'	1648	1630	4.46	327.31	0.23	0.37
7	A'	1596	1578	45.33	23.84	0.26	0.42
8	A'	1408	1392	1.09	63.36	0.40	0.57
9	A'	1364	1348	5.36	4.37	0.40	0.57
10	A'	1276	1261	0.01	38.73	0.27	0.43
11	A'	1202	1188	58.80	9.72	0.58	0.74
12	A'	1002	991	8.16	4.37	0.59	0.74
13	A'	881	871	9.79	0.78	0.55	0.71
14	A'	620	613	28.22	15.71	0.08	0.15
15	A'	512	506	1.74	7.41	0.54	0.70
16	A'	381	376	1.12	4.96	0.75	0.86
17	A'	239	236	0.14	3.27	0.68	0.81
18	A"	965	954	21.94	0.36	0.75	0.86
19	A"	902	892	43.54	7.15	0.75	0.86
20	A"	846	837	53.47	6.54	0.75	0.86
21	A"	731	723	1.09	2.97	0.75	0.86
22	A"	638	631	0.01	0.12	0.75	0.86
23	A"	408	403	10.77	0.19	0.75	0.86
24	A"	154	152	0.56	0.40	0.75	0.86

Atom	x (Å)	y (Å)
C1	-0.321	1.898
C2	0.000	0.585
C3	1.372	0.083
C4	1.767	-1.208
Cl5	-1.296	-0.613
H6	0.477	2.645
H7	-1.356	2.245
H8	2.127	0.879
H9	2.829	-1.465
H10	1.046	-2.030

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10
C1		1.3513	2.4824	3.7420	2.6933	1.0936	1.0909	2.6521	4.6077	4.1585
C2	1.3513		1.4615	2.5170	1.7650	2.1143	2.1430	2.1477	3.4935	2.8162
C3	2.4824	1.4615		1.3494	2.7576	2.7138	3.4809	1.0975	2.1253	2.1377
C4	3.7420	2.5170	1.3494		3.1197	4.0625	4.6549	2.1180	1.0927	1.0933
Cl5	2.6933	1.7650	2.7576	3.1197		3.7092	2.8587	3.7346	4.2115	2.7368
H6	1.0936	2.1143	2.7138	4.0625	3.7092		1.8760	2.4166	4.7351	4.7089
H7	1.0909	2.1430	3.4809	4.6549	2.8587	1.8760		3.7411	5.5921	4.9029
H8	2.6521	2.1477	1.0975	2.1180	3.7346	2.4166	3.7411		2.4472	3.1037
H9	4.6077	3.4935	2.1253	1.0927	4.2115	4.7351	5.5921	2.4472		1.8700
H10	4.1585	2.8162	2.1377	1.0933	2.7368	4.7089	4.9029	3.1037	1.8700

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.856	C1	C2	Cl5	119.002
C2	C1	H6	119.336	C2	C1	H7	122.314
C2	C3	C4	127.084	C2	C3	H8	113.367
C3	C2	Cl5	117.141	C3	C4	H9	120.620
C3	C4	H10	121.765	C4	C3	H8	119.549
H6	C1	H7	118.349	H9	C4	H10	117.615

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

using model chemistry: PBEPBEultrafine/6-31+G**

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	-0.564
2	C	0.182
3	C	-0.090
4	C	-0.508
5	Cl	0.161
6	H	0.163
7	H	0.175
8	H	0.152
9	H	0.159
10	H	0.171

	x	y	z	Total
	1.247	0.909	0.000	1.543
CHELPG
AIM
ESP

	x	y	z
x	10.393	-1.779	0.000
y	-1.779	13.201	0.000
z	0.000	0.000	5.669

<r²>	155.611
(<r²>)^1/2	12.474

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

using model chemistry: PBEPBEultrafine/6-31+G**

States and conformations

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