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	hartrees
Energy at 0K	-616.454784
Energy at 298.15K	-616.461975
HF Energy	-616.454784
Nuclear repulsion energy	212.831662

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3275	3112	10.34
2	A	3198	3039	4.45
3	A	3184	3026	10.46
4	A	3179	3021	11.31
5	A	3164	3006	14.42
6	A	3135	2979	3.37
7	A	3080	2927	12.47
8	A	1749	1662	1.05
9	A	1519	1443	2.60
10	A	1513	1438	8.78
11	A	1476	1403	9.82
12	A	1433	1362	7.81
13	A	1351	1284	1.92
14	A	1327	1261	1.99
15	A	1282	1219	26.26
16	A	1215	1155	11.77
17	A	1130	1074	2.12
18	A	1057	1004	39.53
19	A	1034	983	10.26
20	A	990	941	7.39
21	A	960	912	39.22
22	A	890	846	9.92
23	A	730	694	40.43
24	A	647	615	13.64
25	A	464	441	6.33
26	A	323	307	1.36
27	A	306	290	1.23
28	A	284	270	4.31
29	A	259	246	0.41
30	A	103	98	0.14

Atom	x (Å)	y (Å)	z (Å)
H1	3.201	-0.777	0.425
C2	1.194	-0.115	0.428
H3	2.433	-0.515	-1.239
C4	2.330	-0.486	-0.156
H5	0.157	0.249	-1.399
C6	-0.016	0.332	-0.323
H7	-0.663	1.813	1.116
H8	-1.358	2.022	-0.505
H9	0.346	2.443	-0.205
C10	-0.455	1.738	0.044
H11	1.107	-0.101	1.514
Cl12	-1.385	-0.820	0.020

	H1	C2	H3	C4	H5	C6	H7	H8	H9	C10	H11	Cl12
H1		2.1128	1.8514	1.0862	3.6936	3.4832	4.7021	5.4290	4.3488	4.4535	2.4544	4.6040
C2	2.1128		2.1153	1.3306	2.1323	1.4923	2.7640	3.4567	2.7688	2.5105	1.0897	2.7047
H3	1.8514	2.1153		1.0880	2.4060	2.7482	4.5329	4.6198	3.7647	3.8809	3.0838	4.0320
C4	1.0862	1.3306	1.0880		2.6093	2.4902	3.9829	4.4736	3.5384	3.5701	2.1059	3.7347
H5	3.6936	2.1323	2.4060	2.6093		1.0933	3.0726	2.4972	2.5046	2.1615	3.0844	2.3531
C6	3.4832	1.4923	2.7482	2.4902	1.0933		2.1637	2.1656	2.1453	1.5181	2.1962	1.8221
H7	4.7021	2.7640	4.5329	3.9829	3.0726	2.1637		1.7753	1.7773	1.0945	2.6378	2.9424
H8	5.4290	3.4567	4.6198	4.4736	2.4972	2.1656	1.7753		1.7804	1.0935	3.8290	2.8902
H9	4.3488	2.7688	3.7647	3.5384	2.5046	2.1453	1.7773	1.7804		1.0959	3.1640	3.7010
C10	4.4535	2.5105	3.8809	3.5701	2.1615	1.5181	1.0945	1.0935	1.0959		2.8263	2.7222
H11	2.4544	1.0897	3.0838	2.1059	3.0844	2.1962	2.6378	3.8290	3.1640	2.8263		2.9938
Cl12	4.6040	2.7047	4.0320	3.7347	2.3531	1.8221	2.9424	2.8902	3.7010	2.7222	2.9938

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	C2	121.580	H1	C4	H3	116.752
C2	C4	H3	121.668	C2	C6	H5	110.152
C2	C6	C10	113.006	C2	C6	Cl12	108.977
C4	C2	C6	123.700	C4	C2	H11	120.617
H5	C6	C10	110.673	H5	C6	Cl12	104.857
C6	C2	H11	115.668	C6	C10	H7	110.786
C6	C10	H8	110.994	C6	C10	H9	109.246
H7	C10	H8	108.465	H7	C10	H9	108.472
H8	C10	H9	108.819	C10	C6	Cl12	108.832

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

using model chemistry: PBE1PBE/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	H	0.182
2	C	-0.051
3	H	0.175
4	C	-0.387
5	H	0.222
6	C	-0.322
7	H	0.194
8	H	0.199
9	H	0.191
10	C	-0.509
11	H	0.183
12	Cl	-0.076

	x	y	z	Total
	1.708	1.524	-0.295	2.308
CHELPG
AIM
ESP

	x	y	z
x	10.107	-0.265	-0.606
y	-0.265	6.580	-0.001
z	-0.606	-0.001	6.449

<r²>	173.764
(<r²>)^1/2	13.182

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

using model chemistry: PBE1PBE/6-31G*

States and conformations

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