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	hartrees
Energy at 0K	-615.072741
Energy at 298.15K	-615.080353
Nuclear repulsion energy	212.878266

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3403	3092	3.61
2	A'	3316	3013	0.77
3	A'	3236	2939	41.22
4	A'	3177	2887	13.33
5	A'	3170	2880	30.11
6	A'	1849	1680	48.13
7	A'	1626	1477	2.97
8	A'	1602	1455	4.47
9	A'	1549	1407	3.19
10	A'	1537	1397	2.84
11	A'	1499	1362	11.71
12	A'	1245	1131	68.85
13	A'	1163	1056	2.38
14	A'	1083	983	0.85
15	A'	929	844	12.93
16	A'	724	657	41.86
17	A'	460	418	1.64
18	A'	385	350	3.08
19	A'	269	245	0.30
20	A"	3239	2943	53.50
21	A"	3202	2909	5.29
22	A"	1616	1468	7.01
23	A"	1403	1275	0.58
24	A"	1211	1100	0.89
25	A"	1047	951	51.02
26	A"	869	790	0.06
27	A"	768	697	0.06
28	A"	484	440	9.02
29	A"	284	258	0.09
30	A"	105	95	0.63

Atom	x (Å)	y (Å)	z (Å)
C1	2.137	-1.087	0.000
H2	2.483	-2.115	0.000
H3	2.545	-0.600	0.880
H4	2.545	-0.600	-0.880
C5	0.612	-1.060	0.000
H6	0.232	-1.591	-0.868
H7	0.232	-1.591	0.868
C8	0.608	1.479	0.000
H9	1.681	1.531	0.000
C10	0.000	0.315	0.000
Cl11	-1.760	0.275	0.000
H12	0.062	2.402	0.000

	C1	H2	H3	H4	C5	H6	H7	C8	H9	C10	Cl11	H12
C1		1.0849	1.0852	1.0852	1.5256	2.1538	2.1538	2.9864	2.6575	2.5561	4.1285	4.0593
H2	1.0849		1.7535	1.7535	2.1480	2.4686	2.4686	4.0532	3.7336	3.4744	4.8698	5.1250
H3	1.0852	1.7535		1.7602	2.1729	3.0640	2.5164	2.9737	2.4621	2.8437	4.4800	3.9935
H4	1.0852	1.7535	1.7602		2.1729	2.5164	3.0640	2.9737	2.4621	2.8437	4.4800	3.9935
C5	1.5256	2.1480	2.1729	2.1729		1.0866	1.0866	2.5385	2.8029	1.5051	2.7218	3.5053
H6	2.1538	2.4686	3.0640	2.5164	1.0866		1.7361	3.2127	3.5503	2.1079	2.8645	4.0904
H7	2.1538	2.4686	2.5164	3.0640	1.0866	1.7361		3.2127	3.5503	2.1079	2.8645	4.0904
C8	2.9864	4.0532	2.9737	2.9737	2.5385	3.2127	3.2127		1.0736	1.3128	2.6569	1.0730
H9	2.6575	3.7336	2.4621	2.4621	2.8029	3.5503	3.5503	1.0736		2.0745	3.6632	1.8380
C10	2.5561	3.4744	2.8437	2.8437	1.5051	2.1079	2.1079	1.3128	2.0745		1.7607	2.0877
Cl11	4.1285	4.8698	4.4800	4.4800	2.7218	2.8645	2.8645	2.6569	3.6632	1.7607		2.8011
H12	4.0593	5.1250	3.9935	3.9935	3.5053	4.0904	4.0904	1.0730	1.8380	2.0877	2.8011

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.942	C1	C5	H7	109.942
C1	C5	C10	114.998	H2	C1	H3	107.811
H2	C1	H4	107.811	H2	C1	C5	109.582
H3	C1	H4	108.387	H3	C1	C5	111.553
H4	C1	C5	111.553	C5	C10	C8	128.405
C5	C10	Cl11	112.671	H6	C5	H7	106.047
H6	C5	C10	107.753	H7	C5	C10	107.753
C8	C10	Cl11	118.924	H9	C8	C10	120.417
H9	C8	H12	117.797	C10	C8	H12	121.785

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

using model chemistry: HF/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
1	C	-0.266
2	H	0.103
3	H	0.100
4	H	0.100
5	C	-0.097
6	H	0.125
7	H	0.125
8	C	-0.119
9	H	0.122
10	C	-0.210
11	Cl	-0.120
12	H	0.137

	x	y	z	Total
	2.149	-0.387	0.000	2.184
CHELPG
AIM
ESP

	x	y	z
x	9.679	0.551	0.000
y	0.551	8.626	0.000
z	0.000	0.000	5.160

<r²>	181.134
(<r²>)^1/2	13.459

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

using model chemistry: HF/6-311G**

States and conformations

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