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	hartrees
Energy at 0K	-616.883185
Energy at 298.15K	-616.890465
Nuclear repulsion energy	211.613934

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3247	3137	4.13
2	A'	3161	3054	1.04
3	A'	3105	3001	30.26
4	A'	3040	2938	24.13
5	A'	3029	2927	15.25
6	A'	1707	1650	46.16
7	A'	1529	1477	5.39
8	A'	1493	1443	8.78
9	A'	1440	1391	3.08
10	A'	1421	1373	4.95
11	A'	1385	1338	6.64
12	A'	1149	1111	67.40
13	A'	1082	1045	2.25
14	A'	1020	985	1.58
15	A'	867	837	12.30
16	A'	668	645	38.51
17	A'	427	413	2.24
18	A'	360	348	3.20
19	A'	253	244	0.25
20	A"	3105	3001	37.81
21	A"	3050	2947	7.96
22	A"	1519	1468	9.55
23	A"	1308	1264	0.38
24	A"	1123	1086	0.95
25	A"	899	868	50.79
26	A"	813	785	0.43
27	A"	703	680	0.03
28	A"	443	428	9.24
29	A"	267	258	0.09
30	A"	103	100	0.58

Atom	x (Å)	y (Å)	z (Å)
C1	2.157	-1.060	0.000
H2	2.525	-2.088	0.000
H3	2.563	-0.563	0.885
H4	2.563	-0.563	-0.885
C5	0.628	-1.053	0.000
H6	0.251	-1.601	-0.871
H7	0.251	-1.601	0.871
C8	0.602	1.494	0.000
H9	1.684	1.556	0.000
C10	0.000	0.312	0.000
Cl11	-1.777	0.252	0.000
H12	0.047	2.422	0.000

	C1	H2	H3	H4	C5	H6	H7	C8	H9	C10	Cl11	H12
C1		1.0924	1.0929	1.0929	1.5291	2.1647	2.1647	2.9896	2.6588	2.5563	4.1463	4.0718
H2	1.0924		1.7633	1.7633	2.1615	2.4841	2.4841	4.0655	3.7406	3.4842	4.8971	5.1469
H3	1.0929	1.7633		1.7692	2.1838	3.0837	2.5350	2.9766	2.4596	2.8495	4.5034	4.0039
H4	1.0929	1.7633	1.7692		2.1838	2.5350	3.0837	2.9766	2.4596	2.8495	4.5034	4.0039
C5	1.5291	2.1615	2.1838	2.1838		1.0962	1.0962	2.5470	2.8153	1.5029	2.7357	3.5240
H6	2.1647	2.4841	3.0837	2.5350	1.0962		1.7427	3.2343	3.5754	2.1174	2.8814	4.1220
H7	2.1647	2.4841	2.5350	3.0837	1.0962	1.7427		3.2343	3.5754	2.1174	2.8814	4.1220
C8	2.9896	4.0655	2.9766	2.9766	2.5470	3.2343	3.2343		1.0835	1.3258	2.6830	1.0822
H9	2.6588	3.7406	2.4596	2.4596	2.8153	3.5754	3.5754	1.0835		2.0934	3.6978	1.8519
C10	2.5563	3.4842	2.8495	2.8495	1.5029	2.1174	2.1174	1.3258	2.0934		1.7775	2.1107
Cl11	4.1463	4.8971	4.5034	4.5034	2.7357	2.8814	2.8814	2.6830	3.6978	1.7775		2.8346
H12	4.0718	5.1469	4.0039	4.0039	3.5240	4.1220	4.1220	1.0822	1.8519	2.1107	2.8346

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.991	C1	C5	H7	109.991
C1	C5	C10	114.932	H2	C1	H3	107.593
H2	C1	H4	107.593	H2	C1	C5	109.963
H3	C1	H4	108.083	H3	C1	C5	111.714
H4	C1	C5	111.714	C5	C10	C8	128.315
C5	C10	Cl11	112.742	H6	C5	H7	105.284
H6	C5	C10	108.088	H7	C5	C10	108.088
C8	C10	Cl11	118.944	H9	C8	C10	120.328
H9	C8	H12	117.542	C10	C8	H12	122.130

All results from a given calculation for CH₂CClCH₂CH₃ (1-Butene, 2-chloro-)

using model chemistry: B3LYP/6-311G*

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	ESP
1	C	-0.648	-0.164
2	H	0.220	0.044
3	H	0.218	0.046
4	H	0.218	0.046
5	C	-0.380	0.185
6	H	0.235	-0.000
7	H	0.235	-0.000
8	C	-0.387	-0.430
9	H	0.221	0.178
10	C	-0.078	0.048
11	Cl	-0.085	-0.149
12	H	0.232	0.195

	x	y	z	Total
	1.972	-0.410	0.000	2.014
CHELPG
AIM
ESP	2.046	-0.383	0.000	2.082

	x	y	z
x	10.315	0.386	0.000
y	0.386	8.959	0.000
z	0.000	0.000	5.284

<r²>	182.758
(<r²>)^1/2	13.519

All results from a given calculation for CH2CClCH2CH3 (1-Butene, 2-chloro-)

using model chemistry: B3LYP/6-311G*

States and conformations

All results from a given calculation for CH₂CClCH₂CH₃ (1-Butene, 2-chloro-)