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	hartrees
Energy at 0K	-609.751090
Energy at 298.15K	-609.757746
Nuclear repulsion energy	206.648136

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3441	3183	0.04
2	A	3390	3137	0.35
3	A	3370	3118	0.29
4	A	3347	3097	2.72
5	A	3292	3046	15.49
6	A	3274	3029	1.61
7	A	3212	2972	0.13
8	A	1754	1623	1.36
9	A	1625	1504	2.15
10	A	1618	1497	3.34
11	A	1525	1411	4.97
12	A	1509	1396	0.64
13	A	1385	1281	5.26
14	A	1357	1256	3.59
15	A	1289	1192	22.87
16	A	1219	1127	15.21
17	A	1132	1048	6.98
18	A	1077	997	15.43
19	A	1054	975	9.24
20	A	1019	943	7.67
21	A	952	881	16.93
22	A	887	821	9.22
23	A	739	684	22.52
24	A	640	592	5.75
25	A	462	428	2.14
26	A	307	284	1.37
27	A	291	270	1.96
28	A	259	239	4.45
29	A	219	202	0.02
30	A	94	87	0.21

Atom	x (Å)	y (Å)	z (Å)
H1	3.271	-0.772	0.427
C2	1.255	-0.029	0.437
H3	2.441	-0.636	-1.253
C4	2.373	-0.502	-0.158
H5	0.158	0.283	-1.440
C6	-0.011	0.372	-0.340
H7	-0.755	1.871	1.114
H8	-1.479	2.018	-0.533
H9	0.220	2.557	-0.241
C10	-0.548	1.801	0.028
H11	1.203	0.096	1.536
Cl12	-1.381	-0.898	0.035

	H1	C2	H3	C4	H5	C6	H7	H8	H9	C10	H11	Cl12
H1		2.1482	1.8788	1.1048	3.7801	3.5595	4.8644	5.5914	4.5649	4.6219	2.5021	4.6699
C2	2.1482		2.1514	1.3518	2.1960	1.5390	2.8477	3.5505	2.8674	2.6016	1.1077	2.8041
H3	1.8788	2.1514		1.1053	2.4682	2.8038	4.7010	4.7879	4.0193	4.0635	3.1380	4.0410
C4	1.1048	1.3518	1.1053		2.6773	2.5463	4.1273	4.6184	3.7424	3.7246	2.1441	3.7795
H5	3.7801	2.1960	2.4682	2.6773		1.1157	3.1422	2.5512	2.5711	2.2259	3.1594	2.4365
C6	3.5595	1.5390	2.8038	2.5463	1.1157		2.2170	2.2138	2.2001	1.5706	2.2519	1.9044
H7	4.8644	2.8477	4.7010	4.1273	3.1422	2.2170		1.8053	1.8051	1.1080	2.6759	3.0363
H8	5.5914	3.5505	4.7879	4.6184	2.5512	2.2138	1.8053		1.8057	1.1082	3.8945	2.9724
H9	4.5649	2.8674	4.0193	3.7424	2.5711	2.2001	1.8051	1.8057		1.1106	3.1911	3.8177
C10	4.6219	2.6016	4.0635	3.7246	2.2259	1.5706	1.1080	1.1082	1.1106		2.8718	2.8244
H11	2.5021	1.1077	3.1380	2.1441	3.1594	2.2519	2.6759	3.8945	3.1911	2.8718		3.1487
Cl12	4.6699	2.8041	4.0410	3.7795	2.4365	1.9044	3.0363	2.9724	3.8177	2.8244	3.1487

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	C2	121.646	H1	C4	H3	116.440
C2	C4	H3	121.914	C2	C6	H5	110.608
C2	C6	C10	113.569	C2	C6	Cl12	108.578
C4	C2	C6	123.354	C4	C2	H11	121.009
H5	C6	C10	110.773	H5	C6	Cl12	104.509
C6	C2	H11	115.637	C6	C10	H7	110.529
C6	C10	H8	110.273	C6	C10	H9	109.079
H7	C10	H8	109.088	H7	C10	H9	108.901
H8	C10	H9	108.939	C10	C6	Cl12	108.355

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

using model chemistry: BLYP/STO-3G

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	0.084
2	C	-0.066
3	H	0.080
4	C	-0.145
5	H	0.101
6	C	-0.015
7	H	0.088
8	H	0.090
9	H	0.085
10	C	-0.208
11	H	0.085
12	Cl	-0.179

	x	y	z	Total
	1.793	1.712	-0.359	2.505
CHELPG
AIM
ESP

	x	y	z
x	6.261	-0.057	-0.468
y	-0.057	3.551	0.066
z	-0.468	0.066	3.369

<r²>	181.025
(<r²>)^1/2	13.455

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

using model chemistry: BLYP/STO-3G

States and conformations

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