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	hartrees
Energy at 0K	-616.828748
Energy at 298.15K	-616.836000
HF Energy	-616.828748
Nuclear repulsion energy	212.815206

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3249	3103	8.87
2	A	3181	3038	5.14
3	A	3160	3018	16.82
4	A	3158	3016	6.20
5	A	3147	3005	16.30
6	A	3131	2991	0.36
7	A	3065	2928	13.30
8	A	1739	1661	2.59
9	A	1507	1439	2.47
10	A	1495	1428	10.06
11	A	1468	1402	12.00
12	A	1425	1361	8.62
13	A	1349	1288	1.74
14	A	1329	1270	1.46
15	A	1285	1227	25.95
16	A	1210	1155	10.18
17	A	1121	1070	2.34
18	A	1059	1011	38.18
19	A	1032	986	5.97
20	A	993	948	6.32
21	A	975	931	54.74
22	A	887	847	8.96
23	A	737	704	41.09
24	A	650	621	10.30
25	A	469	448	5.40
26	A	329	314	1.58
27	A	310	296	1.57
28	A	285	272	3.56
29	A	266	255	0.35
30	A	93	88	0.12

Atom	x (Å)	y (Å)	z (Å)
H1	3.182	-0.799	0.423
C2	1.196	-0.115	0.427
H3	2.412	-0.539	-1.237
C4	2.318	-0.501	-0.157
H5	0.159	0.253	-1.394
C6	-0.012	0.337	-0.323
H7	-0.645	1.823	1.111
H8	-1.338	2.035	-0.504
H9	0.362	2.444	-0.207
C10	-0.441	1.747	0.042
H11	1.117	-0.094	1.510
Cl12	-1.389	-0.820	0.021

	H1	C2	H3	C4	H5	C6	H7	H8	H9	C10	H11	Cl12
H1		2.1006	1.8486	1.0826	3.6809	3.4716	4.6903	5.4158	4.3440	4.4447	2.4375	4.5895
C2	2.1006		2.1034	1.3223	2.1276	1.4920	2.7594	3.4516	2.7651	2.5089	1.0860	2.7107
H3	1.8486	2.1034		1.0846	2.3927	2.7345	4.5205	4.6072	3.7629	3.8727	3.0685	4.0139
C4	1.0826	1.3223	1.0846		2.6001	2.4820	3.9738	4.4637	3.5362	3.5646	2.0940	3.7255
H5	3.6809	2.1276	2.3927	2.6001		1.0885	3.0644	2.4928	2.5011	2.1583	3.0776	2.3563
C6	3.4716	1.4920	2.7345	2.4820	1.0885		2.1599	2.1624	2.1435	1.5185	2.1953	1.8313
H7	4.6903	2.7594	4.5205	3.9738	3.0644	2.1599		1.7702	1.7716	1.0908	2.6346	2.9538
H8	5.4158	3.4516	4.6072	4.4637	2.4928	2.1624	1.7702		1.7742	1.0896	3.8236	2.9033
H9	4.3440	2.7651	3.7629	3.5362	2.5011	2.1435	1.7716	1.7742		1.0922	3.1562	3.7115
C10	4.4447	2.5089	3.8727	3.5646	2.1583	1.5185	1.0908	1.0896	1.0922		2.8234	2.7367
H11	2.4375	1.0860	3.0685	2.0940	3.0776	2.1953	2.6346	3.8236	3.1562	2.8234		3.0042
Cl12	4.5895	2.7107	4.0139	3.7255	2.3563	1.8313	2.9538	2.9033	3.7115	2.7367	3.0042

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	C2	121.411	H1	C4	H3	117.071
C2	C4	H3	121.518	C2	C6	H5	110.097
C2	C6	C10	112.891	C2	C6	Cl12	108.880
C4	C2	C6	123.637	C4	C2	H11	120.486
H5	C6	C10	110.681	H5	C6	Cl12	104.737
C6	C2	H11	115.868	C6	C10	H7	110.669
C6	C10	H8	110.951	C6	C10	H9	109.292
H7	C10	H8	108.560	H7	C10	H9	108.492
H8	C10	H9	108.820	C10	C6	Cl12	109.215

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

using model chemistry: wB97X-D/TZVP

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	0.132
2	C	-0.102
3	H	0.133
4	C	-0.293
5	H	0.183
6	C	-0.125
7	H	0.136
8	H	0.147
9	H	0.122
10	C	-0.352
11	H	0.163
12	Cl	-0.144

	x	y	z	Total
	1.651	1.528	-0.334	2.274
CHELPG
AIM
ESP

	x	y	z
x	10.993	-0.173	-0.670
y	-0.173	7.990	0.069
z	-0.670	0.069	7.244

<r²>	174.038
(<r²>)^1/2	13.192

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

using model chemistry: wB97X-D/TZVP

States and conformations

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