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	hartrees
Energy at 0K	-616.830506
Energy at 298.15K	-616.837675
HF Energy	-616.830506
Nuclear repulsion energy	211.855699

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3200	3152	2.89
2	A'	3113	3065	0.90
3	A'	3058	3011	26.11
4	A'	2987	2941	25.53
5	A'	2973	2927	14.47
6	A'	1653	1628	51.80
7	A'	1482	1459	3.59
8	A'	1443	1421	9.70
9	A'	1397	1376	2.70
10	A'	1376	1355	2.81
11	A'	1342	1321	3.83
12	A'	1116	1099	56.36
13	A'	1053	1037	3.76
14	A'	996	981	1.82
15	A'	845	832	12.85
16	A'	650	640	36.47
17	A'	416	409	2.43
18	A'	353	347	3.25
19	A'	249	245	0.33
20	A"	3055	3009	29.45
21	A"	2996	2950	5.34
22	A"	1470	1447	7.46
23	A"	1267	1248	0.90
24	A"	1089	1073	1.27
25	A"	866	852	42.22
26	A"	789	777	0.53
27	A"	684	674	0.22
28	A"	433	426	7.04
29	A"	253	249	0.04
30	A"	94	93	0.48

Atom	x (Å)	y (Å)	z (Å)
C1	2.144	-1.073	0.000
H2	2.505	-2.106	0.000
H3	2.549	-0.575	0.886
H4	2.549	-0.575	-0.886
C5	0.616	-1.057	0.000
H6	0.232	-1.602	-0.873
H7	0.232	-1.602	0.873
C8	0.616	1.491	0.000
H9	1.699	1.537	0.000
C10	0.000	0.311	0.000
Cl11	-1.770	0.263	0.000
H12	0.066	2.424	0.000

	C1	H2	H3	H4	C5	H6	H7	C8	H9	C10	Cl11	H12
C1		1.0938	1.0944	1.0944	1.5286	2.1674	2.1674	2.9852	2.6477	2.5525	4.1361	4.0684
H2	1.0938		1.7694	1.7694	2.1610	2.4867	2.4867	4.0628	3.7307	3.4811	4.8876	5.1450
H3	1.0944	1.7694		1.7726	2.1808	3.0849	2.5344	2.9650	2.4428	2.8406	4.4880	3.9934
H4	1.0944	1.7694	1.7726		2.1808	2.5344	3.0849	2.9650	2.4428	2.8406	4.4880	3.9934
C5	1.5286	2.1610	2.1808	2.1808		1.0979	1.0979	2.5478	2.8110	1.5004	2.7266	3.5243
H6	2.1674	2.4867	3.0849	2.5344	1.0979		1.7454	3.2359	3.5725	2.1151	2.8715	4.1224
H7	2.1674	2.4867	2.5344	3.0849	1.0979	1.7454		3.2359	3.5725	2.1151	2.8715	4.1224
C8	2.9852	4.0628	2.9650	2.9650	2.5478	3.2359	3.2359		1.0845	1.3307	2.6831	1.0832
H9	2.6477	3.7307	2.4428	2.4428	2.8110	3.5725	3.5725	1.0845		2.0951	3.6957	1.8589
C10	2.5525	3.4811	2.8406	2.8406	1.5004	2.1151	2.1151	1.3307	2.0951		1.7706	2.1139
Cl11	4.1361	4.8876	4.4880	4.4880	2.7266	2.8715	2.8715	2.6831	3.6957	1.7706		2.8355
H12	4.0684	5.1450	3.9934	3.9934	3.5243	4.1224	4.1224	1.0832	1.8589	2.1139	2.8355

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.139	C1	C5	H7	110.139
C1	C5	C10	114.841	H2	C1	H3	107.924
H2	C1	H4	107.924	H2	C1	C5	109.875
H3	C1	H4	108.165	H3	C1	C5	111.410
H4	C1	C5	111.410	C5	C10	C8	128.202
C5	C10	Cl11	112.673	H6	C5	H7	105.291
H6	C5	C10	107.983	H7	C5	C10	107.983
C8	C10	Cl11	119.125	H9	C8	C10	119.995
H9	C8	H12	118.083	C10	C8	H12	121.922

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

using model chemistry: B97D3/aug-cc-pVTZ

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	-0.384
2	H	0.020
3	H	0.159
4	H	0.159
5	C	-0.002
6	H	0.159
7	H	0.159
8	C	-0.815
9	H	0.175
10	C	0.491
11	Cl	-0.359
12	H	0.238

	x	y	z	Total
	1.804	-0.508	0.000	1.874
CHELPG
AIM
ESP

	x	y	z
x	11.939	0.180	0.000
y	0.180	10.738	0.000
z	0.000	0.000	7.583

<r²>	181.956
(<r²>)^1/2	13.489

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

using model chemistry: B97D3/aug-cc-pVTZ

States and conformations

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