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	hartrees
Energy at 0K	-616.812385
Energy at 298.15K	-616.819441
HF Energy	-616.812385
Nuclear repulsion energy	211.213190

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3174	3129	13.79
2	A	3100	3055	9.15
3	A	3087	3042	15.31
4	A	3082	3038	14.61
5	A	3062	3018	19.88
6	A	3049	3005	0.83
7	A	2987	2944	17.21
8	A	1662	1638	2.03
9	A	1469	1448	2.04
10	A	1460	1439	8.13
11	A	1431	1411	8.68
12	A	1385	1365	6.56
13	A	1313	1294	3.00
14	A	1296	1277	1.60
15	A	1227	1210	20.52
16	A	1172	1155	14.71
17	A	1084	1068	3.46
18	A	1018	1003	30.71
19	A	998	984	13.83
20	A	964	950	6.97
21	A	922	909	39.01
22	A	851	839	9.39
23	A	694	684	35.74
24	A	590	582	22.83
25	A	440	434	12.56
26	A	315	311	1.51
27	A	298	294	2.44
28	A	274	270	6.10
29	A	248	244	0.26
30	A	99	97	0.09

Atom	x (Å)	y (Å)	z (Å)
H1	3.199	-0.801	0.431
C2	1.206	-0.090	0.427
H3	2.420	-0.579	-1.238
C4	2.331	-0.510	-0.154
H5	0.161	0.261	-1.404
C6	0.001	0.358	-0.328
H7	-0.674	1.831	1.110
H8	-1.370	2.028	-0.515
H9	0.328	2.475	-0.211
C10	-0.465	1.759	0.038
H11	1.129	-0.037	1.514
Cl12	-1.390	-0.840	0.025

	H1	C2	H3	C4	H5	C6	H7	H8	H9	C10	H11	Cl12
H1		2.1165	1.8547	1.0870	3.7048	3.4853	4.7322	5.4562	4.4034	4.4870	2.4585	4.6071
C2	2.1165		2.1178	1.3342	2.1377	1.4908	2.7730	3.4647	2.7851	2.5219	1.0904	2.7319
H3	1.8547	2.1178		1.0889	2.4156	2.7488	4.5704	4.6556	3.8411	3.9257	3.0872	4.0218
C4	1.0870	1.3342	1.0889		2.6198	2.4921	4.0134	4.5012	3.5950	3.6053	2.1099	3.7393
H5	3.7048	2.1377	2.4156	2.6198		1.0926	3.0792	2.5009	2.5204	2.1710	3.0887	2.3789
C6	3.4853	1.4908	2.7488	2.4921	1.0926		2.1662	2.1683	2.1456	1.5209	2.1953	1.8690
H7	4.7322	2.7730	4.5704	4.0134	3.0792	2.1662		1.7779	1.7788	1.0946	2.6273	2.9706
H8	5.4562	3.4647	4.6556	4.5012	2.5009	2.1683	1.7779		1.7819	1.0937	3.8234	2.9179
H9	4.4034	2.7851	3.8411	3.5950	2.5204	2.1456	1.7788	1.7819		1.0972	3.1506	3.7413
C10	4.4870	2.5219	3.9257	3.6053	2.1710	1.5209	1.0946	1.0937	1.0972		2.8182	2.7585
H11	2.4585	1.0904	3.0872	2.1099	3.0887	2.1953	2.6273	3.8234	3.1506	2.8182		3.0342
Cl12	4.6071	2.7319	4.0218	3.7393	2.3789	1.8690	2.9706	2.9179	3.7413	2.7585	3.0342

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	C2	121.548	H1	C4	H3	116.935
C2	C4	H3	121.517	C2	C6	H5	110.736
C2	C6	C10	113.723	C2	C6	Cl12	108.274
C4	C2	C6	123.706	C4	C2	H11	120.627
H5	C6	C10	111.289	H5	C6	Cl12	103.777
C6	C2	H11	115.656	C6	C10	H7	110.777
C6	C10	H8	111.000	C6	C10	H9	109.000
H7	C10	H8	108.672	H7	C10	H9	108.496
H8	C10	H9	108.839	C10	C6	Cl12	108.492

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

using model chemistry: B97D3/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	0.115
2	C	-0.076
3	H	0.113
4	C	-0.243
5	H	0.162
6	C	-0.087
7	H	0.123
8	H	0.133
9	H	0.111
10	C	-0.314
11	H	0.123
12	Cl	-0.162

	x	y	z	Total
	1.665	1.555	-0.311	2.300
CHELPG
AIM
ESP

	x	y	z
x	11.688	-0.212	-0.589
y	-0.212	8.418	0.078
z	-0.589	0.078	7.432

<r²>	176.212
(<r²>)^1/2	13.274

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

using model chemistry: B97D3/TZVP

States and conformations

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