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	hartrees
Energy at 0K	-616.421654
Energy at 298.15K	-616.428788
Nuclear repulsion energy	210.812790

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3206	3187	1.39
2	A'	3103	3085	0.30
3	A'	3064	3047	16.98
4	A'	2978	2961	18.52
5	A'	2962	2944	13.74
6	A'	1663	1653	48.74
7	A'	1433	1425	4.19
8	A'	1392	1384	8.87
9	A'	1355	1347	4.42
10	A'	1340	1332	1.33
11	A'	1309	1302	5.74
12	A'	1107	1101	54.75
13	A'	1041	1035	6.40
14	A'	1000	994	4.49
15	A'	848	844	9.58
16	A'	662	658	30.98
17	A'	415	412	2.06
18	A'	351	349	2.90
19	A'	244	243	0.30
20	A"	3060	3042	20.37
21	A"	2993	2975	5.84
22	A"	1418	1410	7.14
23	A"	1233	1226	0.41
24	A"	1060	1053	1.26
25	A"	843	838	35.88
26	A"	774	769	2.13
27	A"	674	670	0.00
28	A"	433	430	6.42
29	A"	255	254	0.06
30	A"	102	101	0.57

Atom	x (Å)	y (Å)	z (Å)
C1	2.139	-1.094	0.000
H2	2.502	-2.141	0.000
H3	2.557	-0.594	0.897
H4	2.557	-0.594	-0.897
C5	0.610	-1.066	0.000
H6	0.213	-1.615	-0.882
H7	0.213	-1.615	0.882
C8	0.632	1.495	0.000
H9	1.731	1.528	0.000
C10	0.000	0.310	0.000
Cl11	-1.773	0.278	0.000
H12	0.081	2.443	0.000

	C1	H2	H3	H4	C5	H6	H7	C8	H9	C10	Cl11	H12
C1		1.1076	1.1088	1.1088	1.5295	2.1820	2.1820	2.9956	2.6544	2.5593	4.1461	4.0927
H2	1.1076		1.7894	1.7894	2.1760	2.5091	2.5091	4.0881	3.7495	3.5026	4.9118	5.1840
H3	1.1088	1.7894		1.7937	2.1949	3.1151	2.5571	2.9780	2.4474	2.8564	4.5071	4.0193
H4	1.1088	1.7894	1.7937		2.1949	2.5571	3.1151	2.9780	2.4474	2.8564	4.5071	4.0193
C5	1.5295	2.1760	2.1949	2.1949		1.1126	1.1126	2.5605	2.8257	1.5052	2.7358	3.5486
H6	2.1820	2.5091	3.1151	2.5571	1.1126		1.7644	3.2594	3.6003	2.1283	2.8815	4.1549
H7	2.1820	2.5091	2.5571	3.1151	1.1126	1.7644		3.2594	3.6003	2.1283	2.8815	4.1549
C8	2.9956	4.0881	2.9780	2.9780	2.5605	3.2594	3.2594		1.0986	1.3427	2.6961	1.0970
H9	2.6544	3.7495	2.4474	2.4474	2.8257	3.6003	3.6003	1.0986		2.1162	3.7203	1.8860
C10	2.5593	3.5026	2.8564	2.8564	1.5052	2.1283	2.1283	1.3427	2.1162		1.7735	2.1345
Cl11	4.1461	4.9118	4.5071	4.5071	2.7358	2.8815	2.8815	2.6961	3.7203	1.7735		2.8512
H12	4.0927	5.1840	4.0193	4.0193	3.5486	4.1549	4.1549	1.0970	1.8860	2.1345	2.8512

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.362	C1	C5	H7	110.362
C1	C5	C10	114.984	H2	C1	H3	107.668
H2	C1	H4	107.668	H2	C1	C5	110.175
H3	C1	H4	107.963	H3	C1	C5	111.598
H4	C1	C5	111.598	C5	C10	C8	127.985
C5	C10	Cl11	112.855	H6	C5	H7	104.924
H6	C5	C10	107.842	H7	C5	C10	107.842
C8	C10	Cl11	119.160	H9	C8	C10	119.861
H9	C8	H12	118.401	C10	C8	H12	121.739

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

using model chemistry: PBEPBE/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	-0.071
2	H	0.037
3	H	0.047
4	H	0.047
5	C	0.011
6	H	0.054
7	H	0.054
8	C	0.068
9	H	0.028
10	C	-0.225
11	Cl	-0.082
12	H	0.031

	x	y	z	Total
	1.656	-0.542	0.000	1.743
CHELPG
AIM
ESP

	x	y	z
x	10.305	0.247	0.000
y	0.247	9.207	0.000
z	0.000	0.000	5.250

<r²>	182.950
(<r²>)^1/2	13.526

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

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

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