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	hartrees
Energy at 0K	-616.918187
Energy at 298.15K	-616.925360
HF Energy	-616.918187
Nuclear repulsion energy	212.243440

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3218	3111	10.60
2	A	3146	3041	4.90
3	A	3133	3029	10.08
4	A	3119	3015	14.72
5	A	3102	2999	16.39
6	A	3091	2988	1.01
7	A	3033	2932	14.27
8	A	1704	1647	2.51
9	A	1495	1446	1.96
10	A	1488	1439	8.41
11	A	1462	1413	8.82
12	A	1413	1366	6.13
13	A	1339	1294	1.91
14	A	1323	1279	1.40
15	A	1254	1212	19.93
16	A	1195	1155	12.43
17	A	1104	1068	2.71
18	A	1042	1008	32.51
19	A	1028	994	5.90
20	A	984	951	9.37
21	A	965	933	38.02
22	A	868	839	8.78
23	A	718	694	33.88
24	A	619	598	19.35
25	A	453	438	8.31
26	A	320	309	1.36
27	A	304	294	1.85
28	A	280	271	5.12
29	A	247	239	0.17
30	A	104	101	0.12

Atom	x (Å)	y (Å)	z (Å)
H1	3.192	-0.799	0.424
C2	1.198	-0.127	0.426
H3	2.439	-0.516	-1.234
C4	2.330	-0.498	-0.156
H5	0.158	0.252	-1.392
C6	-0.011	0.335	-0.322
H7	-0.642	1.827	1.114
H8	-1.334	2.039	-0.499
H9	0.366	2.446	-0.203
C10	-0.437	1.750	0.047
H11	1.107	-0.127	1.507
Cl12	-1.398	-0.816	0.019

	H1	C2	H3	C4	H5	C6	H7	H8	H9	C10	H11	Cl12
H1		2.1045	1.8427	1.0817	3.6893	3.4792	4.6982	5.4213	4.3484	4.4510	2.4438	4.6078
C2	2.1045		2.1089	1.3261	2.1284	1.4947	2.7709	3.4578	2.7763	2.5181	1.0849	2.7159
H3	1.8427	2.1089		1.0834	2.4127	2.7501	4.5276	4.6159	3.7597	3.8795	3.0722	4.0476
C4	1.0817	1.3261	1.0834		2.6096	2.4909	3.9817	4.4698	3.5392	3.5711	2.0975	3.7456
H5	3.6893	2.1284	2.4127	2.6096		1.0870	3.0660	2.4929	2.5036	2.1603	3.0738	2.3566
C6	3.4792	1.4947	2.7501	2.4909	1.0870		2.1643	2.1640	2.1472	1.5227	2.1925	1.8343
H7	4.6982	2.7709	4.5276	3.9817	3.0660	2.1643		1.7679	1.7703	1.0896	2.6518	2.9594
H8	5.4213	3.4578	4.6159	4.4698	2.4929	2.1640	1.7679		1.7727	1.0888	3.8304	2.9027
H9	4.3484	2.7763	3.7597	3.5392	2.5036	2.1472	1.7703	1.7727		1.0915	3.1769	3.7150
C10	4.4510	2.5181	3.8795	3.5711	2.1603	1.5227	1.0896	1.0888	1.0915		2.8354	2.7405
H11	2.4438	1.0849	3.0722	2.0975	3.0738	2.1925	2.6518	3.8304	3.1769	2.8354		2.9935
Cl12	4.6078	2.7159	4.0476	3.7456	2.3566	1.8343	2.9594	2.9027	3.7150	2.7405	2.9935

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	C2	121.525	H1	C4	H3	116.654
C2	C4	H3	121.820	C2	C6	H5	110.056
C2	C6	C10	113.131	C2	C6	Cl12	108.916
C4	C2	C6	123.911	C4	C2	H11	120.584
H5	C6	C10	110.646	H5	C6	Cl12	104.633
C6	C2	H11	115.495	C6	C10	H7	110.805
C6	C10	H8	110.833	C6	C10	H9	109.337
H7	C10	H8	108.496	H7	C10	H9	108.514
H8	C10	H9	108.799	C10	C6	Cl12	109.094

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

using model chemistry: B3LYPultrafine/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	H	0.119
2	C	-0.053
3	H	0.112
4	C	-0.267
5	H	0.124
6	C	-0.013
7	H	0.103
8	H	0.111
9	H	0.100
10	C	-0.263
11	H	0.122
12	Cl	-0.194

	x	y	z	Total
	1.600	1.490	-0.304	2.207
CHELPG
AIM
ESP

	x	y	z
x	11.479	-0.244	-0.571
y	-0.244	8.350	0.045
z	-0.571	0.045	7.481

<r²>	175.076
(<r²>)^1/2	13.232

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

using model chemistry: B3LYPultrafine/cc-pVTZ

States and conformations

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