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	hartrees
Energy at 0K	-616.715545
Energy at 298.15K	-616.722754
Nuclear repulsion energy	210.176819

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3310	3156	2.40
2	A'	3211	3062	1.03
3	A'	3162	3015	22.40
4	A'	3070	2927	21.13
5	A'	3062	2921	11.07
6	A'	1756	1675	43.78
7	A'	1543	1471	8.05
8	A'	1522	1452	12.75
9	A'	1473	1405	4.27
10	A'	1449	1382	10.88
11	A'	1395	1330	7.00
12	A'	1172	1117	75.13
13	A'	1099	1048	1.47
14	A'	1050	1002	3.66
15	A'	890	849	10.83
16	A'	658	628	40.24
17	A'	425	405	4.00
18	A'	354	337	4.66
19	A'	244	232	0.48
20	A"	3157	3011	29.71
21	A"	3099	2955	5.40
22	A"	1533	1462	11.32
23	A"	1309	1249	0.10
24	A"	1145	1092	0.67
25	A"	955	911	63.39
26	A"	832	793	1.64
27	A"	708	675	0.18
28	A"	446	426	8.44
29	A"	214	204	0.00
30	A"	96	92	0.76

Atom	x (Å)	y (Å)	z (Å)
C1	2.245	-0.854	0.000
H2	2.718	-1.839	0.000
H3	2.592	-0.315	0.886
H4	2.592	-0.315	-0.886
C5	0.726	-1.000	0.000
H6	0.402	-1.578	-0.874
H7	0.402	-1.578	0.874
C8	0.494	1.539	0.000
H9	1.568	1.689	0.000
C10	0.000	0.307	0.000
Cl11	-1.819	0.093	0.000
H12	-0.136	2.417	0.000

	C1	H2	H3	H4	C5	H6	H7	C8	H9	C10	Cl11	H12
C1		1.0925	1.0937	1.0937	1.5268	2.1649	2.1649	2.9655	2.6318	2.5280	4.1738	4.0465
H2	1.0925		1.7677	1.7677	2.1622	2.4896	2.4896	4.0445	3.7109	3.4634	4.9318	5.1248
H3	1.0937	1.7677		1.7722	2.1766	3.0806	2.5281	2.9362	2.4184	2.8089	4.5179	3.9612
H4	1.0937	1.7677	1.7722		2.1766	2.5281	3.0806	2.9362	2.4184	2.8089	4.5179	3.9612
C5	1.5268	2.1622	2.1766	2.1766		1.0969	1.0969	2.5494	2.8174	1.4948	2.7697	3.5238
H6	2.1649	2.4896	3.0806	2.5281	1.0969		1.7486	3.2386	3.5770	2.1163	2.9137	4.1246
H7	2.1649	2.4896	2.5281	3.0806	1.0969	1.7486		3.2386	3.5770	2.1163	2.9137	4.1246
C8	2.9655	4.0445	2.9362	2.9362	2.5494	3.2386	3.2386		1.0837	1.3276	2.7287	1.0810
H9	2.6318	3.7109	2.4184	2.4184	2.8174	3.5770	3.5770	1.0837		2.0898	3.7444	1.8531
C10	2.5280	3.4634	2.8089	2.8089	1.4948	2.1163	2.1163	1.3276	2.0898		1.8320	2.1143
Cl11	4.1738	4.9318	4.5179	4.5179	2.7697	2.9137	2.9137	2.7287	3.7444	1.8320		2.8696
H12	4.0465	5.1248	3.9612	3.9612	3.5238	4.1246	4.1246	1.0810	1.8531	2.1143	2.8696

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.120	C1	C5	H7	110.120
C1	C5	C10	113.570	H2	C1	H3	107.914
H2	C1	H4	107.914	H2	C1	C5	110.169
H3	C1	H4	108.226	H3	C1	C5	111.245
H4	C1	C5	111.245	C5	C10	C8	129.092
C5	C10	Cl11	112.325	H6	C5	H7	105.693
H6	C5	C10	108.509	H7	C5	C10	108.509
C8	C10	Cl11	118.583	H9	C8	C10	119.809
H9	C8	H12	117.757	C10	C8	H12	122.433

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

using model chemistry: B1B95/6-31G

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	-0.474
2	H	0.167
3	H	0.167
4	H	0.167
5	C	-0.312
6	H	0.191
7	H	0.191
8	C	-0.297
9	H	0.169
10	C	-0.171
11	Cl	0.025
12	H	0.177

	x	y	z	Total
	2.423	-0.200	0.000	2.431
CHELPG
AIM
ESP

	x	y	z
x	9.458	0.524	0.000
y	0.524	8.239	0.000
z	0.000	0.000	4.470

<r²>	184.158
(<r²>)^1/2	13.570

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

using model chemistry: B1B95/6-31G

States and conformations

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