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	hartrees
Energy at 0K	-616.783219
Energy at 298.15K	-616.790217
Nuclear repulsion energy	209.600300

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3138	3126	15.01
2	A	3066	3054	8.47
3	A	3055	3044	14.49
4	A	3046	3034	15.83
5	A	3028	3016	16.13
6	A	3017	3005	3.34
7	A	2959	2948	15.75
8	A	1639	1632	1.09
9	A	1460	1454	2.35
10	A	1451	1445	7.72
11	A	1419	1414	9.27
12	A	1374	1369	6.08
13	A	1301	1296	2.79
14	A	1285	1280	1.48
15	A	1215	1210	22.64
16	A	1156	1152	15.21
17	A	1068	1064	3.63
18	A	1007	1003	31.55
19	A	993	989	11.96
20	A	955	951	9.23
21	A	920	916	35.00
22	A	837	834	10.09
23	A	685	683	34.86
24	A	573	571	28.23
25	A	428	426	15.33
26	A	311	310	1.28
27	A	294	293	2.58
28	A	268	267	6.56
29	A	244	243	0.33
30	A	103	103	0.11

Atom	x (Å)	y (Å)	z (Å)
H1	3.218	-0.807	0.432
C2	1.220	-0.088	0.429
H3	2.439	-0.591	-1.241
C4	2.347	-0.516	-0.156
H5	0.158	0.262	-1.408
C6	0.007	0.365	-0.328
H7	-0.680	1.854	1.112
H8	-1.382	2.036	-0.517
H9	0.317	2.498	-0.219
C10	-0.471	1.774	0.037
H11	1.147	-0.031	1.519
Cl12	-1.402	-0.849	0.025

	H1	C2	H3	C4	H5	C6	H7	H8	H9	C10	H11	Cl12
H1		2.1238	1.8580	1.0901	3.7269	3.5017	4.7686	5.4904	4.4460	4.5199	2.4641	4.6380
C2	2.1238		2.1275	1.3398	2.1499	1.4993	2.8012	3.4893	2.8150	2.5455	1.0938	2.7594
H3	1.8580	2.1275		1.0920	2.4403	2.7678	4.6086	4.6927	3.8843	3.9613	3.0978	4.0520
C4	1.0901	1.3398	1.0920		2.6390	2.5063	4.0479	4.5330	3.6346	3.6363	2.1159	3.7680
H5	3.7269	2.1499	2.4403	2.6390		1.0956	3.0961	2.5126	2.5373	2.1835	3.1029	2.3921
C6	3.5017	1.4993	2.7678	2.5063	1.0956		2.1819	2.1812	2.1584	1.5316	2.2058	1.8928
H7	4.7686	2.8012	4.6086	4.0479	3.0961	2.1819		1.7831	1.7840	1.0983	2.6564	3.0009
H8	5.4904	3.4893	4.6927	4.5330	2.5126	2.1812	1.7831		1.7855	1.0974	3.8488	2.9357
H9	4.4460	2.8150	3.8843	3.6346	2.5373	2.1584	1.7840	1.7855		1.1012	3.1791	3.7706
C10	4.5199	2.5455	3.9613	3.6363	2.1835	1.5316	1.0983	1.0974	1.1012		2.8412	2.7825
H11	2.4641	1.0938	3.0978	2.1159	3.1029	2.2058	2.6564	3.8488	3.1791	2.8412		3.0657
Cl12	4.6380	2.7594	4.0520	3.7680	2.3921	1.8928	3.0009	2.9357	3.7706	2.7825	3.0657

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	C2	121.519	H1	C4	H3	116.749
C2	C4	H3	121.732	C2	C6	H5	110.931
C2	C6	C10	114.245	C2	C6	Cl12	108.319
C4	C2	C6	123.857	C4	C2	H11	120.452
H5	C6	C10	111.343	H5	C6	Cl12	103.085
C6	C2	H11	115.677	C6	C10	H7	111.057
C6	C10	H8	111.062	C6	C10	H9	109.042
H7	C10	H8	108.599	H7	C10	H9	108.405
H8	C10	H9	108.605	C10	C6	Cl12	108.234

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

using model chemistry: BLYP/6-311G**

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	0.110
2	C	-0.036
3	H	0.103
4	C	-0.178
5	H	0.170
6	C	-0.284
7	H	0.121
8	H	0.128
9	H	0.114
10	C	-0.231
11	H	0.107
12	Cl	-0.124

	x	y	z	Total
	1.873	1.650	-0.310	2.516
CHELPG
AIM
ESP

	x	y	z
x	11.595	-0.105	-0.584
y	-0.105	8.043	0.033
z	-0.584	0.033	7.058

<r²>	179.113
(<r²>)^1/2	13.383

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

using model chemistry: BLYP/6-311G**

States and conformations

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