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	hartrees
Energy at 0K	-616.774515
Energy at 298.15K	-616.781677
Nuclear repulsion energy	208.078712

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3291	3163	5.24
2	A'	3185	3062	1.17
3	A'	3141	3019	36.88
4	A'	3049	2931	9.26
5	A'	3048	2930	32.88
6	A'	1711	1645	54.50
7	A'	1532	1473	8.02
8	A'	1510	1451	17.62
9	A'	1452	1395	6.92
10	A'	1435	1380	10.21
11	A'	1382	1329	10.51
12	A'	1149	1104	73.95
13	A'	1090	1048	2.92
14	A'	1035	995	5.94
15	A'	867	834	8.58
16	A'	632	608	38.26
17	A'	410	394	4.80
18	A'	345	332	3.74
19	A'	242	232	0.56
20	A"	3141	3020	49.79
21	A"	3088	2969	7.47
22	A"	1525	1466	12.19
23	A"	1292	1242	0.04
24	A"	1130	1087	0.66
25	A"	959	922	87.91
26	A"	821	789	2.48
27	A"	697	670	0.56
28	A"	429	413	11.14
29	A"	249	239	0.00
30	A"	95	91	0.63

Atom	x (Å)	y (Å)	z (Å)
C1	2.284	-0.849	0.000
H2	2.751	-1.841	0.000
H3	2.634	-0.311	0.889
H4	2.634	-0.311	-0.889
C5	0.749	-0.995	0.000
H6	0.427	-1.575	-0.878
H7	0.427	-1.575	0.878
C8	0.467	1.574	0.000
H9	1.538	1.757	0.000
C10	0.000	0.317	0.000
Cl11	-1.836	0.067	0.000
H12	-0.189	2.438	0.000

	C1	H2	H3	H4	C5	H6	H7	C8	H9	C10	Cl11	H12
C1		1.0966	1.0971	1.0971	1.5421	2.1777	2.1777	3.0287	2.7101	2.5640	4.2205	4.1134
H2	1.0966		1.7737	1.7737	2.1738	2.4982	2.4982	4.1088	3.7966	3.4965	4.9684	5.1919
H3	1.0971	1.7737		1.7784	2.1946	3.0968	2.5433	3.0071	2.5033	2.8504	4.5739	4.0398
H4	1.0971	1.7737	1.7784		2.1946	2.5433	3.0968	3.0071	2.5033	2.8504	4.5739	4.0398
C5	1.5421	2.1738	2.1946	2.1946		1.0995	1.0995	2.5852	2.8629	1.5108	2.7946	3.5592
H6	2.1777	2.4982	3.0968	2.5433	1.0995		1.7555	3.2693	3.6194	2.1287	2.9307	4.1536
H7	2.1777	2.4982	2.5433	3.0968	1.0995	1.7555		3.2693	3.6194	2.1287	2.9307	4.1536
C8	3.0287	4.1088	3.0071	3.0071	2.5852	3.2693	3.2693		1.0865	1.3413	2.7526	1.0847
H9	2.7101	3.7966	2.5033	2.5033	2.8629	3.6194	3.6194	1.0865		2.1065	3.7736	1.8568
C10	2.5640	3.4965	2.8504	2.8504	1.5108	2.1287	2.1287	1.3413	2.1065		1.8533	2.1295
Cl11	4.2205	4.9684	4.5739	4.5739	2.7946	2.9307	2.9307	2.7526	3.7736	1.8533		2.8871
H12	4.1134	5.1919	4.0398	4.0398	3.5592	4.1536	4.1536	1.0847	1.8568	2.1295	2.8871

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.920	C1	C5	H7	109.920
C1	C5	C10	114.248	H2	C1	H3	107.909
H2	C1	H4	107.909	H2	C1	C5	109.788
H3	C1	H4	108.298	H3	C1	C5	111.403
H4	C1	C5	111.403	C5	C10	C8	129.934
C5	C10	Cl11	111.941	H6	C5	H7	105.934
H6	C5	C10	108.234	H7	C5	C10	108.234
C8	C10	Cl11	118.125	H9	C8	C10	120.021
H9	C8	H12	117.572	C10	C8	H12	122.407

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

using model chemistry: B3LYP/SDD

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	-0.629
2	H	0.206
3	H	0.205
4	H	0.205
5	C	-0.330
6	H	0.217
7	H	0.217
8	C	-0.563
9	H	0.228
10	C	0.115
11	Cl	-0.106
12	H	0.235

	x	y	z	Total
	2.365	-0.285	0.000	2.382
CHELPG
AIM
ESP

	x	y	z
x	9.353	0.612	0.000
y	0.612	8.288	0.000
z	0.000	0.000	4.569

<r²>	187.775
(<r²>)^1/2	13.703

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

using model chemistry: B3LYP/SDD

States and conformations

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