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	hartrees
Energy at 0K	-614.800938
Energy at 298.15K	-614.808126
Nuclear repulsion energy	213.345535

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3209	3174	0.19
2	A'	3100	3066	0.87
3	A'	3078	3044	9.04
4	A'	2979	2946	13.62
5	A'	2961	2929	8.33
6	A'	1696	1677	53.79
7	A'	1411	1395	8.16
8	A'	1366	1351	13.32
9	A'	1332	1317	0.22
10	A'	1327	1313	14.37
11	A'	1293	1279	13.99
12	A'	1114	1102	47.08
13	A'	1059	1047	9.84
14	A'	1000	989	6.75
15	A'	861	851	5.86
16	A'	685	677	25.59
17	A'	420	415	1.77
18	A'	356	352	2.50
19	A'	251	248	0.28
20	A"	3064	3031	10.61
21	A"	2995	2963	2.63
22	A"	1391	1375	11.27
23	A"	1211	1197	0.27
24	A"	1048	1037	1.30
25	A"	838	829	41.69
26	A"	768	759	2.40
27	A"	677	669	0.01
28	A"	440	435	8.19
29	A"	258	255	0.04
30	A"	114	112	0.55

Atom	x (Å)	y (Å)	z (Å)
C1	2.080	-1.110	0.000
H2	2.451	-2.154	0.000
H3	2.497	-0.604	0.896
H4	2.497	-0.604	-0.896
C5	0.572	-1.072	0.000
H6	0.160	-1.615	-0.881
H7	0.160	-1.615	0.881
C8	0.674	1.448	0.000
H9	1.775	1.428	0.000
C10	0.000	0.298	0.000
Cl11	-1.745	0.315	0.000
H12	0.159	2.419	0.000

	C1	H2	H3	H4	C5	H6	H7	C8	H9	C10	Cl11	H12
C1		1.1080	1.1102	1.1102	1.5085	2.1722	2.1722	2.9191	2.5567	2.5118	4.0822	4.0176
H2	1.1080		1.7914	1.7914	2.1679	2.5127	2.5127	4.0165	3.6458	3.4666	4.8684	5.1148
H3	1.1102	1.7914		1.7919	2.1740	3.1051	2.5461	2.8870	2.3352	2.8018	4.4318	3.9245
H4	1.1102	1.7914	1.7919		2.1740	2.5461	3.1051	2.8870	2.3352	2.8018	4.4318	3.9245
C5	1.5085	2.1679	2.1740	2.1740		1.1143	1.1143	2.5221	2.7743	1.4841	2.7007	3.5147
H6	2.1722	2.5127	3.1051	2.5461	1.1143		1.7629	3.2285	3.5559	2.1118	2.8517	4.1286
H7	2.1722	2.5127	2.5461	3.1051	1.1143	1.7629		3.2285	3.5559	2.1118	2.8517	4.1286
C8	2.9191	4.0165	2.8870	2.8870	2.5221	3.2285	3.2285		1.1006	1.3338	2.6715	1.0986
H9	2.5567	3.6458	2.3352	2.3352	2.7743	3.5559	3.5559	1.1006		2.1046	3.6916	1.8949
C10	2.5118	3.4666	2.8018	2.8018	1.4841	2.1118	2.1118	1.3338	2.1046		1.7450	2.1270
Cl11	4.0822	4.8684	4.4318	4.4318	2.7007	2.8517	2.8517	2.6715	3.6916	1.7450		2.8372
H12	4.0176	5.1148	3.9245	3.9245	3.5147	4.1286	4.1286	1.0986	1.8949	2.1270	2.8372

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.934	C1	C5	H7	110.934
C1	C5	C10	114.136	H2	C1	H3	107.719
H2	C1	H4	107.719	H2	C1	C5	110.978
H3	C1	H4	107.603	H3	C1	C5	111.322
H4	C1	C5	111.322	C5	C10	C8	126.939
C5	C10	Cl11	113.269	H6	C5	H7	104.571
H6	C5	C10	107.881	H7	C5	C10	107.881
C8	C10	Cl11	119.792	H9	C8	C10	119.342
H9	C8	H12	118.996	C10	C8	H12	121.661

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

using model chemistry: LSDA/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	-0.180
2	H	0.072
3	H	0.082
4	H	0.082
5	C	-0.057
6	H	0.088
7	H	0.088
8	C	-0.005
9	H	0.053
10	C	-0.221
11	Cl	-0.061
12	H	0.060

	x	y	z	Total
	1.539	-0.628	0.000	1.662
CHELPG
AIM
ESP

	x	y	z
x	10.206	0.243	0.000
y	0.243	9.173	0.000
z	0.000	0.000	5.275

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/cc-pVDZ

States and conformations

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