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	hartrees
Energy at 0K	-615.187845
Energy at 298.15K
HF Energy	-615.187845
Nuclear repulsion energy	196.658407

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'	3206	3173	1.25	67.47	0.73	0.84
2	A'	3193	3160	3.61	66.70	0.64	0.78
3	A'	3104	3072	2.32	153.77	0.13	0.23
4	A'	3102	3070	0.80	84.57	0.12	0.22
5	A'	3085	3054	4.77	37.69	0.58	0.74
6	A'	1653	1636	3.14	195.58	0.27	0.43
7	A'	1601	1585	31.52	11.14	0.27	0.43
8	A'	1404	1390	1.29	47.48	0.41	0.58
9	A'	1362	1348	7.62	2.76	0.39	0.56
10	A'	1275	1262	0.04	25.79	0.36	0.53
11	A'	1198	1186	49.39	7.89	0.46	0.63
12	A'	999	988	6.08	3.77	0.61	0.76
13	A'	882	873	8.70	0.41	0.64	0.78
14	A'	624	618	24.99	14.78	0.09	0.17
15	A'	510	504	1.34	5.86	0.55	0.71
16	A'	375	371	1.72	3.63	0.74	0.85
17	A'	236	234	0.08	2.55	0.66	0.80
18	A"	980	969	14.37	0.43	0.75	0.86
19	A"	905	896	26.61	0.89	0.75	0.86
20	A"	853	844	40.70	0.90	0.75	0.86
21	A"	742	735	0.76	9.08	0.75	0.86
22	A"	647	640	0.04	1.36	0.75	0.86
23	A"	411	407	4.49	3.61	0.75	0.86
24	A"	156	155	0.20	1.99	0.75	0.86

Atom	x (Å)	y (Å)
C1	-0.327	1.890
C2	0.000	0.585
C3	1.368	0.083
C4	1.760	-1.202
Cl5	-1.287	-0.612
H6	0.466	2.641
H7	-1.361	2.232
H8	2.120	0.882
H9	2.819	-1.465
H10	1.036	-2.020

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10
C1		1.3458	2.4779	3.7302	2.6803	1.0925	1.0895	2.6468	4.5995	4.1412
C2	1.3458		1.4574	2.5076	1.7578	2.1088	2.1374	2.1407	3.4854	2.8035
C3	2.4779	1.4574		1.3432	2.7452	2.7126	3.4744	1.0967	2.1216	2.1294
C4	3.7302	2.5076	1.3432		3.1033	4.0550	4.6406	2.1145	1.0916	1.0921
Cl5	2.6803	1.7578	2.7452	3.1033		3.6960	2.8457	3.7205	4.1938	2.7169
H6	1.0925	2.1088	2.7126	4.0550	3.6960		1.8728	2.4149	4.7327	4.6963
H7	1.0895	2.1374	3.4744	4.6406	2.8457	1.8728		3.7343	5.5810	4.8821
H8	2.6468	2.1407	1.0967	2.1145	3.7205	2.4149	3.7343		2.4487	3.0977
H9	4.5995	3.4854	2.1216	1.0916	4.1938	4.7327	5.5810	2.4487		1.8670
H10	4.1412	2.8035	2.1294	1.0921	2.7169	4.6963	4.8821	3.0977	1.8670

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.200	C1	C2	Cl5	118.849
C2	C1	H6	119.370	C2	C1	H7	122.382
C2	C3	C4	127.060	C2	C3	H8	113.137
C3	C2	Cl5	116.951	C3	C4	H9	120.886
C3	C4	H10	121.603	C4	C3	H8	119.803
H6	C1	H7	118.248	H9	C4	H10	117.511

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

using model chemistry: PBEPBE/6-31G(2df,p)

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	-0.399
2	C	0.269
3	C	-0.049
4	C	-0.339
5	Cl	-0.156
6	H	0.137
7	H	0.149
8	H	0.112
9	H	0.132
10	H	0.144

	x	y	z	Total
	1.237	0.879	0.000	1.517
CHELPG
AIM
ESP

	x	y	z
x	9.839	-1.496	0.000
y	-1.496	11.972	0.000
z	0.000	0.000	4.061

<r²>	153.886
(<r²>)^1/2	12.405

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

using model chemistry: PBEPBE/6-31G(2df,p)

States and conformations

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