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	hartrees
Energy at 0K	-615.099749
Energy at 298.15K	-615.107359
HF Energy	-615.099749
Nuclear repulsion energy	213.451180

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3400	3082	3.17
2	A'	3315	3005	0.84
3	A'	3230	2928	39.07
4	A'	3171	2874	9.17
5	A'	3168	2872	33.06
6	A'	1840	1668	52.71
7	A'	1626	1474	2.81
8	A'	1601	1451	4.64
9	A'	1551	1406	3.60
10	A'	1538	1394	2.12
11	A'	1501	1361	10.19
12	A'	1251	1134	56.44
13	A'	1163	1054	2.25
14	A'	1081	980	0.45
15	A'	929	842	13.42
16	A'	727	659	35.74
17	A'	460	417	1.50
18	A'	384	348	3.12
19	A'	269	244	0.36
20	A"	3234	2931	44.92
21	A"	3193	2894	4.45
22	A"	1616	1464	7.14
23	A"	1403	1272	0.95
24	A"	1212	1098	0.77
25	A"	1051	952	49.51
26	A"	869	787	0.12
27	A"	771	699	0.05
28	A"	488	442	6.92
29	A"	281	255	0.04
30	A"	108	98	0.51

Atom	x (Å)	y (Å)	z (Å)
C1	2.124	-1.117	0.000
H2	2.452	-2.148	0.000
H3	2.540	-0.639	0.877
H4	2.540	-0.639	-0.877
C5	0.601	-1.061	0.000
H6	0.214	-1.589	-0.864
H7	0.214	-1.589	0.864
C8	0.613	1.470	0.000
H9	1.682	1.517	0.000
C10	0.000	0.316	0.000
Cl11	-1.749	0.297	0.000
H12	0.070	2.392	0.000

	C1	H2	H3	H4	C5	H6	H7	C8	H9	C10	Cl11	H12
C1		1.0822	1.0822	1.0822	1.5238	2.1491	2.1491	2.9960	2.6708	2.5620	4.1231	4.0657
H2	1.0822		1.7478	1.7478	2.1467	2.4637	2.4637	4.0588	3.7452	3.4762	4.8609	5.1270
H3	1.0822	1.7478		1.7549	2.1694	3.0572	2.5127	2.9884	2.4809	2.8517	4.4769	4.0071
H4	1.0822	1.7478	1.7549		2.1694	2.5127	3.0572	2.9884	2.4809	2.8517	4.4769	4.0071
C5	1.5238	2.1467	2.1694	2.1694		1.0844	1.0844	2.5312	2.7953	1.5023	2.7143	3.4931
H6	2.1491	2.4637	3.0572	2.5127	1.0844		1.7281	3.2041	3.5427	2.1027	2.8558	4.0760
H7	2.1491	2.4637	2.5127	3.0572	1.0844	1.7281		3.2041	3.5427	2.1027	2.8558	4.0760
C8	2.9960	4.0588	2.9884	2.9884	2.5312	3.2041	3.2041		1.0697	1.3072	2.6382	1.0698
H9	2.6708	3.7452	2.4809	2.4809	2.7953	3.5427	3.5427	1.0697		2.0668	3.6420	1.8343
C10	2.5620	3.4762	2.8517	2.8517	1.5023	2.1027	2.1027	1.3072	2.0668		1.7495	2.0769
Cl11	4.1231	4.8609	4.4769	4.4769	2.7143	2.8558	2.8558	2.6382	3.6420	1.7495		2.7746
H12	4.0657	5.1270	4.0071	4.0071	3.4931	4.0760	4.0760	1.0698	1.8343	2.0769	2.7746

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.827	C1	C5	H7	109.827
C1	C5	C10	115.697	H2	C1	H3	107.711
H2	C1	H4	107.711	H2	C1	C5	109.762
H3	C1	H4	108.342	H3	C1	C5	111.579
H4	C1	C5	111.579	C5	C10	C8	128.433
C5	C10	Cl11	112.949	H6	C5	H7	105.657
H6	C5	C10	107.668	H7	C5	C10	107.668
C8	C10	Cl11	118.618	H9	C8	C10	120.485
H9	C8	H12	118.045	C10	C8	H12	121.471

All results from a given calculation for CH₂CClCH₂CH₃ (1-Butene, 2-chloro-)

using model chemistry: HF/Def2TZVPP

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	C	-0.187
2	H	0.072
3	H	0.059
4	H	0.059
5	C	0.006
6	H	0.056
7	H	0.056
8	C	-0.161
9	H	0.061
10	C	0.032
11	Cl	-0.142
12	H	0.088

	x	y	z	Total
	1.905	-0.443	0.000	1.956
CHELPG
AIM
ESP

	x	y	z
x	10.185	0.443	0.000
y	0.443	9.341	0.000
z	0.000	0.000	6.357

<r²>	180.147
(<r²>)^1/2	13.422

All results from a given calculation for CH2CClCH2CH3 (1-Butene, 2-chloro-)

using model chemistry: HF/Def2TZVPP

States and conformations

All results from a given calculation for CH₂CClCH₂CH₃ (1-Butene, 2-chloro-)