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	hartrees
Energy at 0K	-616.485031
Energy at 298.15K	-616.492221
Nuclear repulsion energy	212.784460

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3272	3112	11.11
2	A	3196	3040	4.86
3	A	3183	3027	11.13
4	A	3177	3021	11.98
5	A	3162	3007	15.27
6	A	3133	2980	3.48
7	A	3079	2928	13.04
8	A	1747	1662	1.02
9	A	1519	1445	2.52
10	A	1513	1439	8.60
11	A	1476	1403	9.70
12	A	1433	1363	7.46
13	A	1351	1285	2.01
14	A	1327	1262	1.98
15	A	1282	1219	26.45
16	A	1215	1155	11.93
17	A	1130	1074	2.15
18	A	1056	1004	38.66
19	A	1034	984	10.27
20	A	990	941	7.13
21	A	959	912	38.59
22	A	889	845	9.98
23	A	729	693	40.18
24	A	644	613	14.75
25	A	463	440	6.75
26	A	323	307	1.37
27	A	306	291	1.24
28	A	284	270	4.42
29	A	260	247	0.46
30	A	103	98	0.14

Atom	x (Å)	y (Å)	z (Å)
H1	3.175	-0.776	0.415
C2	1.184	-0.131	0.436
H3	2.401	-0.487	-1.229
C4	2.325	-0.488	-0.164
H5	0.187	0.253	-1.390
C6	-0.018	0.302	-0.318
H7	-0.662	1.798	1.112
H8	-1.316	2.034	-0.523
H9	0.390	2.417	-0.184
C10	-0.431	1.733	0.045
H11	1.124	-0.141	1.504
Cl12	-1.392	-0.799	0.017

	H1	C2	H3	C4	H5	C6	H7	H8	H9	C10	H11	Cl12
H1		2.0932	1.8399	1.0675	3.6394	3.4483	4.6727	5.3796	4.2795	4.4079	2.4071	4.5838
C2	2.0932		2.0932	1.3380	2.1159	1.4829	2.7537	3.4428	2.7399	2.4961	1.0690	2.6937
H3	1.8399	2.0932		1.0682	2.3400	2.7022	4.4812	4.5459	3.6841	3.8166	3.0359	4.0042
C4	1.0675	1.3380	1.0682		2.5741	2.4772	3.9718	4.4434	3.4910	3.5451	2.0838	3.7342
H5	3.6394	2.1159	2.3400	2.5741		1.0928	3.0604	2.4861	2.4863	2.1517	3.0671	2.3621
C6	3.4483	1.4829	2.7022	2.4772	1.0928		2.1673	2.1744	2.1589	1.5329	2.1947	1.7922
H7	4.6727	2.7537	4.4812	3.9718	3.0604	2.1673		1.7762	1.7799	1.0934	2.6654	2.9114
H8	5.3796	3.4428	4.5459	4.4434	2.4861	2.1744	1.7762		1.7805	1.0940	3.8459	2.8856
H9	4.2795	2.7399	3.6841	3.4910	2.4863	2.1589	1.7799	1.7805		1.0928	3.1517	3.6827
C10	4.4079	2.4961	3.8166	3.5451	2.1517	1.5329	1.0934	1.0940	1.0928		2.8382	2.7084
H11	2.4071	1.0690	3.0359	2.0838	3.0671	2.1947	2.6654	3.8459	3.1517	2.8382		2.9952
Cl12	4.5838	2.6937	4.0042	3.7342	2.3621	1.7922	2.9114	2.8856	3.6827	2.7084	2.9952

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	C2	120.541	H1	C4	H3	118.969
C2	C4	H3	120.490	C2	C6	H5	109.534
C2	C6	C10	111.711	C2	C6	Cl12	110.313
C4	C2	C6	122.756	C4	C2	H11	119.513
H5	C6	C10	108.910	H5	C6	Cl12	107.428
C6	C2	H11	117.727	C6	C10	H7	110.099
C6	C10	H8	110.623	C6	C10	H9	109.474
H7	C10	H8	108.586	H7	C10	H9	109.010
H8	C10	H9	109.017	C10	C6	Cl12	108.836

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

using model chemistry: HSEh1PBE/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	0.179
2	C	-0.047
3	H	0.173
4	C	-0.383
5	H	0.218
6	C	-0.313
7	H	0.191
8	H	0.196
9	H	0.188
10	C	-0.503
11	H	0.179
12	Cl	-0.079

	x	y	z	Total
	1.712	1.524	-0.295	2.311
CHELPG
AIM
ESP

	x	y	z
x	10.133	-0.266	-0.603
y	-0.266	6.593	-0.000
z	-0.603	-0.000	6.458

<r²>	173.826
(<r²>)^1/2	13.184

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

using model chemistry: HSEh1PBE/6-31G*

States and conformations

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