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	hartrees
Energy at 0K	-615.278605
Energy at 298.15K
HF Energy	-615.055260
Nuclear repulsion energy	196.413145

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'	3296	3157	1.39	71.42	0.74	0.85
2	A'	3289	3150	3.54	78.48	0.67	0.81
3	A'	3193	3058	5.33	213.93	0.14	0.25
4	A'	3187	3052	0.76	44.80	0.17	0.29
5	A'	3180	3045	2.03	33.85	0.37	0.54
6	A'	1709	1637	4.53	216.11	0.27	0.43
7	A'	1649	1579	30.99	7.64	0.29	0.45
8	A'	1447	1386	0.97	49.26	0.42	0.60
9	A'	1400	1341	6.17	3.80	0.42	0.59
10	A'	1313	1257	0.33	26.01	0.35	0.52
11	A'	1245	1193	47.06	12.28	0.43	0.60
12	A'	1036	992	5.64	5.01	0.58	0.73
13	A'	910	872	8.00	0.36	0.66	0.79
14	A'	639	612	22.60	12.09	0.13	0.23
15	A'	525	503	1.44	5.67	0.60	0.75
16	A'	388	371	1.74	4.04	0.75	0.86
17	A'	246	236	0.12	2.68	0.70	0.82
18	A"	1010	967	16.24	0.92	0.75	0.86
19	A"	943	903	28.03	1.59	0.75	0.86
20	A"	891	854	36.90	1.67	0.75	0.86
21	A"	759	727	0.73	12.15	0.75	0.86
22	A"	669	641	0.11	1.38	0.75	0.86
23	A"	419	401	6.07	3.61	0.75	0.86
24	A"	153	146	0.21	2.69	0.75	0.86

Atom	x (Å)	y (Å)
C1	-0.316	1.892
C2	0.000	0.585
C3	1.375	0.081
C4	1.756	-1.208
Cl5	-1.294	-0.609
H6	0.484	2.634
H7	-1.349	2.236
H8	2.133	0.871
H9	2.815	-1.471
H10	1.027	-2.018

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10
C1		1.3447	2.4780	3.7284	2.6856	1.0915	1.0890	2.6531	4.5947	4.1347
C2	1.3447		1.4646	2.5093	1.7609	2.1056	2.1321	2.1518	3.4855	2.7986
C3	2.4780	1.4646		1.3436	2.7570	2.7042	3.4737	1.0945	2.1167	2.1282
C4	3.7284	2.5093	1.3436		3.1081	4.0467	4.6367	2.1124	1.0909	1.0907
Cl5	2.6856	1.7609	2.7570	3.1081		3.6989	2.8454	3.7327	4.1980	2.7151
H6	1.0915	2.1056	2.7042	4.0467	3.6989		1.8765	2.4138	4.7205	4.6842
H7	1.0890	2.1321	3.4737	4.6367	2.8454	1.8765		3.7400	5.5748	4.8728
H8	2.6531	2.1518	1.0945	2.1124	3.7327	2.4138	3.7400		2.4392	3.0940
H9	4.5947	3.4855	2.1167	1.0909	4.1980	4.7205	5.5748	2.4392		1.8699
H10	4.1347	2.7986	2.1282	1.0907	2.7151	4.6842	4.8728	3.0940	1.8699

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.725	C1	C2	Cl5	119.108
C2	C1	H6	119.245	C2	C1	H7	121.987
C2	C3	C4	126.593	C2	C3	H8	113.666
C3	C2	Cl5	117.167	C3	C4	H9	120.438
C3	C4	H10	121.573	C4	C3	H8	119.742
H6	C1	H7	118.768	H9	C4	H10	117.989

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

using model chemistry: B2PLYP/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	0.082
2	C	-0.165
3	C	-0.011
4	C	0.023
5	Cl	-0.084
6	H	0.034
7	H	0.041
8	H	0.002
9	H	0.036
10	H	0.041

	x	y	z	Total
	1.188	0.847	0.000	1.459
CHELPG
AIM
ESP

	x	y	z
x	9.105	-1.395	0.000
y	-1.395	11.785	0.000
z	0.000	0.000	3.338

<r²>	154.600
(<r²>)^1/2	12.434

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

using model chemistry: B2PLYP/cc-pVDZ

States and conformations

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