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	hartrees
Energy at 0K	-616.764727
Energy at 298.15K	-616.771975
HF Energy	-616.764727
Nuclear repulsion energy	212.441775

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3265	3110	10.86
2	A	3195	3043	5.22
3	A	3172	3021	11.61
4	A	3170	3019	12.99
5	A	3158	3008	17.06
6	A	3135	2987	1.71
7	A	3071	2926	15.94
8	A	1744	1662	2.62
9	A	1510	1439	3.23
10	A	1500	1429	10.66
11	A	1469	1399	12.03
12	A	1428	1360	9.54
13	A	1347	1283	1.89
14	A	1325	1262	1.82
15	A	1288	1227	28.77
16	A	1210	1153	10.40
17	A	1122	1069	2.04
18	A	1058	1008	39.80
19	A	1026	977	8.08
20	A	991	944	5.76
21	A	969	923	56.43
22	A	888	846	9.45
23	A	735	700	43.86
24	A	649	619	9.79
25	A	469	446	5.48
26	A	329	314	1.59
27	A	310	296	1.42
28	A	284	271	3.50
29	A	270	257	0.56
30	A	91	86	0.13

Atom	x (Å)	y (Å)	z (Å)
H1	3.198	-0.788	0.422
C2	1.199	-0.111	0.430
H3	2.422	-0.535	-1.241
C4	2.329	-0.495	-0.158
H5	0.155	0.250	-1.397
C6	-0.016	0.335	-0.322
H7	-0.654	1.829	1.113
H8	-1.353	2.033	-0.505
H9	0.351	2.449	-0.213
C10	-0.451	1.749	0.041
H11	1.122	-0.089	1.515
Cl12	-1.388	-0.824	0.021

	H1	C2	H3	C4	H5	C6	H7	H8	H9	C10	H11	Cl12
H1		2.1103	1.8526	1.0852	3.6937	3.4849	4.7077	5.4342	4.3575	4.4603	2.4482	4.6040
C2	2.1103		2.1133	1.3305	2.1344	1.4968	2.7687	3.4623	2.7732	2.5168	1.0888	2.7146
H3	1.8526	2.1133		1.0872	2.4038	2.7471	4.5376	4.6247	3.7751	3.8875	3.0801	4.0247
C4	1.0852	1.3305	1.0872		2.6104	2.4933	3.9898	4.4803	3.5481	3.5785	2.1035	3.7363
H5	3.6937	2.1344	2.4038	2.6104		1.0920	3.0733	2.5000	2.5052	2.1636	3.0871	2.3558
C6	3.4849	1.4968	2.7471	2.4933	1.0920		2.1670	2.1692	2.1488	1.5230	2.2023	1.8289
H7	4.7077	2.7687	4.5376	3.9898	3.0733	2.1670		1.7743	1.7757	1.0937	2.6448	2.9611
H8	5.4342	3.4623	4.6247	4.4803	2.5000	2.1692	1.7743		1.7781	1.0923	3.8358	2.9061
H9	4.3575	2.7732	3.7751	3.5481	2.5052	2.1488	1.7757	1.7781		1.0948	3.1664	3.7144
C10	4.4603	2.5168	3.8875	3.5785	2.1636	1.5230	1.0937	1.0923	1.0948		2.8329	2.7385
H11	2.4482	1.0888	3.0801	2.1035	3.0871	2.2023	2.6448	3.8358	3.1664	2.8329		3.0122
Cl12	4.6040	2.7146	4.0247	3.7363	2.3558	1.8289	2.9611	2.9061	3.7144	2.7385	3.0122

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	C2	121.422	H1	C4	H3	117.033
C2	C4	H3	121.545	C2	C6	H5	110.085
C2	C6	C10	112.903	C2	C6	Cl12	109.017
C4	C2	C6	123.628	C4	C2	H11	120.458
H5	C6	C10	110.577	H5	C6	Cl12	104.683
C6	C2	H11	115.903	C6	C10	H7	110.754
C6	C10	H8	111.008	C6	C10	H9	109.247
H7	C10	H8	108.523	H7	C10	H9	108.466
H8	C10	H9	108.783	C10	C6	Cl12	109.238

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

using model chemistry: wB97X-D/cc-pVDZ

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	0.161
2	C	-0.097
3	H	0.150
4	C	-0.363
5	H	0.194
6	C	-0.072
7	H	0.176
8	H	0.178
9	H	0.171
10	C	-0.553
11	H	0.165
12	Cl	-0.110

	x	y	z	Total
	1.701	1.557	-0.346	2.331
CHELPG
AIM
ESP

	x	y	z
x	11.259	-0.157	-0.639
y	-0.157	8.302	0.091
z	-0.639	0.091	7.557

<r²>	174.750
(<r²>)^1/2	13.219

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

using model chemistry: wB97X-D/cc-pVDZ

States and conformations

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