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	hartrees
Energy at 0K	-616.457342
Energy at 298.15K	-616.464649
HF Energy	-616.457342
Nuclear repulsion energy	212.713558

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3305	3141	1.80
2	A'	3214	3055	0.31
3	A'	3164	3007	19.30
4	A'	3080	2927	18.11
5	A'	3067	2915	12.29
6	A'	1745	1658	42.66
7	A'	1537	1461	5.30
8	A'	1500	1426	7.66
9	A'	1447	1375	4.12
10	A'	1431	1360	2.92
11	A'	1394	1324	9.74
12	A'	1167	1109	65.26
13	A'	1096	1041	2.40
14	A'	1041	989	4.03
15	A'	889	844	9.57
16	A'	696	661	30.74
17	A'	432	410	1.61
18	A'	365	347	2.87
19	A'	256	243	0.33
20	A"	3160	3003	23.93
21	A"	3101	2947	5.85
22	A"	1525	1449	8.78
23	A"	1306	1241	0.23
24	A"	1125	1069	0.95
25	A"	906	861	51.00
26	A"	814	773	1.36
27	A"	709	674	0.04
28	A"	448	426	6.22
29	A"	270	256	0.01
30	A"	104	99	0.54

Atom	x (Å)	y (Å)	z (Å)
C1	2.107	-1.115	0.000
H2	2.454	-2.153	0.000
H3	2.520	-0.623	0.887
H4	2.520	-0.623	-0.887
C5	0.585	-1.074	0.000
H6	0.192	-1.610	-0.874
H7	0.192	-1.610	0.874
C8	0.652	1.465	0.000
H9	1.737	1.478	0.000
C10	0.000	0.307	0.000
Cl11	-1.754	0.308	0.000
H12	0.133	2.416	0.000

	C1	H2	H3	H4	C5	H6	H7	C8	H9	C10	Cl11	H12
C1		1.0943	1.0951	1.0951	1.5219	2.1621	2.1621	2.9614	2.6192	2.5415	4.1141	4.0453
H2	1.0943		1.7690	1.7690	2.1580	2.4851	2.4851	4.0413	3.7008	3.4744	4.8744	5.1246
H3	1.0951	1.7690		1.7738	2.1756	3.0813	2.5287	2.9388	2.4117	2.8290	4.4632	3.9654
H4	1.0951	1.7690	1.7738		2.1756	2.5287	3.0813	2.9388	2.4117	2.8290	4.4632	3.9654
C5	1.5219	2.1580	2.1756	2.1756		1.0983	1.0983	2.5392	2.7996	1.4993	2.7164	3.5192
H6	2.1621	2.4851	3.0813	2.5287	1.0983		1.7477	3.2295	3.5620	2.1154	2.8683	4.1208
H7	2.1621	2.4851	2.5287	3.0813	1.0983	1.7477		3.2295	3.5620	2.1154	2.8683	4.1208
C8	2.9614	4.0413	2.9388	2.9388	2.5392	3.2295	3.2295		1.0850	1.3289	2.6697	1.0839
H9	2.6192	3.7008	2.4117	2.4117	2.7996	3.5620	3.5620	1.0850		2.0951	3.6818	1.8580
C10	2.5415	3.4744	2.8290	2.8290	1.4993	2.1154	2.1154	1.3289	2.0951		1.7538	2.1140
Cl11	4.1141	4.8744	4.4632	4.4632	2.7164	2.8683	2.8683	2.6697	3.6818	1.7538		2.8300
H12	4.0453	5.1246	3.9654	3.9654	3.5192	4.1208	4.1208	1.0839	1.8580	2.1140	2.8300

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.166	C1	C5	H7	110.166
C1	C5	C10	114.533	H2	C1	H3	107.795
H2	C1	H4	107.795	H2	C1	C5	110.075
H3	C1	H4	108.173	H3	C1	C5	111.428
H4	C1	C5	111.428	C5	C10	C8	127.635
C5	C10	Cl11	113.006	H6	C5	H7	105.440
H6	C5	C10	108.056	H7	C5	C10	108.056
C8	C10	Cl11	119.359	H9	C8	C10	120.093
H9	C8	H12	117.881	C10	C8	H12	122.025

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

using model chemistry: PBE1PBE/6-31G*

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	-0.541
2	H	0.186
3	H	0.185
4	H	0.185
5	C	-0.351
6	H	0.201
7	H	0.201
8	C	-0.392
9	H	0.186
10	C	-0.032
11	Cl	-0.022
12	H	0.194

	x	y	z	Total
	1.842	-0.473	0.000	1.902
CHELPG
AIM
ESP

	x	y	z
x	9.444	0.352	0.000
y	0.352	8.409	0.000
z	0.000	0.000	4.856

<r²>	180.044
(<r²>)^1/2	13.418

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

using model chemistry: PBE1PBE/6-31G*

States and conformations

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