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	hartrees
Energy at 0K	-613.762580
Energy at 298.15K	-613.769612
Nuclear repulsion energy	208.913011

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3156	3135	14.24
2	A	3090	3070	7.07
3	A	3075	3055	9.33
4	A	3069	3049	12.09
5	A	3050	3030	12.88
6	A	3039	3019	1.62
7	A	2981	2961	11.79
8	A	1648	1637	1.18
9	A	1523	1513	4.03
10	A	1515	1506	7.20
11	A	1470	1461	6.63
12	A	1421	1412	8.06
13	A	1329	1320	1.90
14	A	1324	1316	0.82
15	A	1235	1227	19.74
16	A	1172	1165	19.08
17	A	1077	1070	9.75
18	A	1033	1027	12.16
19	A	1003	997	18.72
20	A	976	970	13.44
21	A	934	928	42.08
22	A	838	833	10.87
23	A	690	686	34.33
24	A	582	579	25.60
25	A	430	428	14.11
26	A	318	316	1.25
27	A	296	294	2.26
28	A	276	274	6.32
29	A	249	247	0.27
30	A	100	99	0.09

Atom	x (Å)	y (Å)	z (Å)
H1	3.225	-0.820	0.441
C2	1.220	-0.103	0.428
H3	2.462	-0.580	-1.237
C4	2.357	-0.520	-0.150
H5	0.169	0.268	-1.427
C6	0.011	0.360	-0.344
H7	-0.659	1.831	1.126
H8	-1.374	2.047	-0.502
H9	0.339	2.500	-0.207
C10	-0.458	1.779	0.045
H11	1.124	-0.056	1.518
Cl12	-1.416	-0.840	0.024

	H1	C2	H3	C4	H5	C6	H7	H8	H9	C10	H11	Cl12
H1		2.1299	1.8594	1.0920	3.7438	3.5127	4.7520	5.5008	4.4465	4.5248	2.4810	4.6599
C2	2.1299		2.1313	1.3427	2.1641	1.5069	2.7848	3.4946	2.8200	2.5495	1.0946	2.7668
H3	1.8594	2.1313		1.0936	2.4520	2.7725	4.5971	4.7063	3.8798	3.9660	3.1065	4.0858
C4	1.0920	1.3427	1.0936		2.6537	2.5135	4.0316	4.5427	3.6331	3.6398	2.1252	3.7908
H5	3.7438	2.1641	2.4520	2.6537		1.0984	3.1056	2.5294	2.5494	2.2001	3.1126	2.4179
C6	3.5127	1.5069	2.7725	2.5135	1.0984		2.1847	2.1882	2.1694	1.5439	2.2084	1.9008
H7	4.7520	2.7848	4.5971	4.0316	3.1056	2.1847		1.7916	1.7943	1.1009	2.6258	2.9875
H8	5.5008	3.4946	4.7063	4.5427	2.5294	2.1882	1.7916		1.7962	1.1002	3.8398	2.9356
H9	4.4465	2.8200	3.8798	3.6331	2.5494	2.1694	1.7943	1.7962		1.1039	3.1820	3.7807
C10	4.5248	2.5495	3.9660	3.6398	2.2001	1.5439	1.1009	1.1002	1.1039		2.8353	2.7892
H11	2.4810	1.0946	3.1065	2.1252	3.1126	2.2084	2.6258	3.8398	3.1820	2.8353		3.0493
Cl12	4.6599	2.7668	4.0858	3.7908	2.4179	1.9008	2.9875	2.9356	3.7807	2.7892	3.0493

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	C2	121.706	H1	C4	H3	116.582
C2	C4	H3	121.712	C2	C6	H5	111.360
C2	C6	C10	113.371	C2	C6	Cl12	108.007
C4	C2	C6	123.682	C4	C2	H11	121.036
H5	C6	C10	111.634	H5	C6	Cl12	104.234
C6	C2	H11	115.268	C6	C10	H7	110.263
C6	C10	H8	110.585	C6	C10	H9	108.901
H7	C10	H8	108.967	H7	C10	H9	108.939
H8	C10	H9	109.156	C10	C6	Cl12	107.684

All results from a given calculation for CH₂CHCHClCH₃ (1-Butene, 3-chloro-)

using model chemistry: BLYP/3-21G*

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	H	0.183
2	C	-0.100
3	H	0.175
4	C	-0.336
5	H	0.227
6	C	-0.338
7	H	0.200
8	H	0.203
9	H	0.195
10	C	-0.504
11	H	0.185
12	Cl	-0.092

	x	y	z	Total
	1.882	1.633	-0.307	2.510
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	179.502
(<r²>)^1/2	13.398

All results from a given calculation for CH2CHCHClCH3 (1-Butene, 3-chloro-)

using model chemistry: BLYP/3-21G*

States and conformations

All results from a given calculation for CH₂CHCHClCH₃ (1-Butene, 3-chloro-)