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	hartrees
Energy at 0K	-613.813756
Energy at 298.15K	-613.821040
HF Energy	-613.813756
Nuclear repulsion energy	212.058340

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3270	3100	8.20
2	A	3209	3042	3.09
3	A	3186	3019	10.98
4	A	3182	3016	3.27
5	A	3174	3008	9.43
6	A	3160	2995	0.03
7	A	3093	2932	8.33
8	A	1747	1656	2.03
9	A	1565	1483	6.44
10	A	1558	1476	11.77
11	A	1517	1438	10.22
12	A	1473	1396	17.57
13	A	1374	1303	0.50
14	A	1371	1300	0.48
15	A	1304	1236	21.57
16	A	1228	1164	12.41
17	A	1130	1071	9.85
18	A	1086	1029	24.80
19	A	1057	1002	5.42
20	A	1024	970	19.20
21	A	1004	952	66.51
22	A	889	843	10.60
23	A	741	702	41.85
24	A	657	623	11.85
25	A	469	445	6.27
26	A	339	321	1.08
27	A	314	297	1.07
28	A	297	281	3.70
29	A	270	256	0.24
30	A	84	80	0.11

Atom	x (Å)	y (Å)	z (Å)
H1	3.190	-0.809	0.431
C2	1.198	-0.124	0.426
H3	2.433	-0.535	-1.233
C4	2.329	-0.506	-0.153
H5	0.163	0.256	-1.411
C6	-0.010	0.332	-0.336
H7	-0.635	1.811	1.120
H8	-1.329	2.050	-0.498
H9	0.381	2.447	-0.195
C10	-0.430	1.752	0.047
H11	1.104	-0.107	1.509
Cl12	-1.401	-0.814	0.021

	H1	C2	H3	C4	H5	C6	H7	H8	H9	C10	H11	Cl12
H1		2.1067	1.8490	1.0840	3.6997	3.4831	4.6872	5.4277	4.3456	4.4510	2.4505	4.6098
C2	2.1067		2.1096	1.3268	2.1423	1.4993	2.7541	3.4591	2.7682	2.5125	1.0868	2.7198
H3	1.8490	2.1096		1.0859	2.4104	2.7440	4.5234	4.6240	3.7663	3.8823	3.0774	4.0445
C4	1.0840	1.3268	1.0859		2.6174	2.4913	3.9716	4.4757	3.5378	3.5707	2.1025	3.7469
H5	3.6997	2.1423	2.4104	2.6174		1.0918	3.0762	2.5059	2.5149	2.1718	3.0890	2.3761
C6	3.4831	1.4993	2.7440	2.4913	1.0918		2.1673	2.1716	2.1550	1.5291	2.1994	1.8380
H7	4.6872	2.7541	4.5234	3.9716	3.0762	2.1673		1.7771	1.7796	1.0940	2.6182	2.9477
H8	5.4277	3.4591	4.6240	4.4757	2.5059	2.1716	1.7771		1.7816	1.0929	3.8212	2.9116
H9	4.3456	2.7682	3.7663	3.5378	2.5149	2.1550	1.7796	1.7816		1.0954	3.1545	3.7229
C10	4.4510	2.5125	3.8823	3.5707	2.1718	1.5291	1.0940	1.0929	1.0954		2.8190	2.7440
H11	2.4505	1.0868	3.0774	2.1025	3.0890	2.1994	2.6182	3.8212	3.1545	2.8190		2.9986
Cl12	4.6098	2.7198	4.0445	3.7469	2.3761	1.8380	2.9477	2.9116	3.7229	2.7440	2.9986

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	C2	121.493	H1	C4	H3	116.884
C2	C4	H3	121.623	C2	C6	H5	110.551
C2	C6	C10	112.119	C2	C6	Cl12	108.744
C4	C2	C6	123.535	C4	C2	H11	120.852
H5	C6	C10	110.813	H5	C6	Cl12	105.547
C6	C2	H11	115.603	C6	C10	H7	110.329
C6	C10	H8	110.735	C6	C10	H9	109.274
H7	C10	H8	108.709	H7	C10	H9	108.746
H8	C10	H9	109.008	C10	C6	Cl12	108.818

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

using model chemistry: wB97X-D/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	0.224
2	C	-0.153
3	H	0.214
4	C	-0.413
5	H	0.269
6	C	-0.417
7	H	0.230
8	H	0.235
9	H	0.229
10	C	-0.590
11	H	0.234
12	Cl	-0.063

	x	y	z	Total
	1.850	1.582	-0.309	2.454
CHELPG
AIM
ESP

	x	y	z
x	9.588	-0.211	-0.683
y	-0.211	5.970	-0.054
z	-0.683	-0.054	6.049

<r²>	175.001
(<r²>)^1/2	13.229

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

using model chemistry: wB97X-D/3-21G*

States and conformations

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