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	hartrees
Energy at 0K	-615.086883
Energy at 298.15K	-615.094395
HF Energy	-615.086883
Nuclear repulsion energy	213.227662

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3373	3065	13.81
2	A	3312	3010	5.64
3	A	3289	2989	16.60
4	A	3280	2980	8.72
5	A	3259	2961	19.38
6	A	3242	2946	17.51
7	A	3177	2887	19.67
8	A	1848	1679	2.61
9	A	1614	1467	1.56
10	A	1608	1461	7.56
11	A	1581	1437	12.02
12	A	1543	1402	3.65
13	A	1449	1316	2.36
14	A	1429	1298	1.97
15	A	1378	1252	42.69
16	A	1291	1173	12.08
17	A	1194	1085	2.66
18	A	1140	1035	35.43
19	A	1120	1017	5.76
20	A	1084	985	65.74
21	A	1057	960	2.27
22	A	934	849	14.91
23	A	784	712	49.06
24	A	685	623	23.17
25	A	488	444	8.86
26	A	346	315	1.66
27	A	329	299	1.47
28	A	305	277	4.18
29	A	271	246	0.15
30	A	110	100	0.16

Atom	x (Å)	y (Å)	z (Å)
H1	3.165	-0.776	0.414
C2	1.194	-0.133	0.429
H3	2.402	-0.487	-1.222
C4	2.322	-0.487	-0.163
H5	0.174	0.259	-1.379
C6	-0.018	0.307	-0.317
H7	-0.659	1.805	1.105
H8	-1.315	2.035	-0.511
H9	0.376	2.418	-0.184
C10	-0.435	1.737	0.047
H11	1.138	-0.147	1.490
Cl12	-1.392	-0.803	0.018

	H1	C2	H3	C4	H5	C6	H7	H8	H9	C10	H11	Cl12
H1		2.0733	1.8281	1.0616	3.6377	3.4412	4.6655	5.3699	4.2832	4.4058	2.3799	4.5749
C2	2.0733		2.0759	1.3221	2.1123	1.4900	2.7655	3.4471	2.7486	2.5092	1.0629	2.7035
H3	1.8281	2.0759		1.0620	2.3550	2.7031	4.4770	4.5487	3.6914	3.8219	3.0115	4.0045
C4	1.0616	1.3221	1.0620		2.5787	2.4762	3.9688	4.4404	3.4975	3.5486	2.0617	3.7324
H5	3.6377	2.1123	2.3550	2.5787		1.0799	3.0423	2.4753	2.4756	2.1420	3.0537	2.3525
C6	3.4412	1.4900	2.7031	2.4762	1.0799		2.1629	2.1696	2.1515	1.5333	2.1930	1.7984
H7	4.6655	2.7655	4.4770	3.9688	3.0423	2.1629		1.7595	1.7640	1.0841	2.6810	2.9191
H8	5.3699	3.4471	4.5487	4.4404	2.4753	2.1696	1.7595		1.7642	1.0843	3.8452	2.8883
H9	4.2832	2.7486	3.6914	3.4975	2.4756	2.1515	1.7640	1.7642		1.0836	3.1571	3.6803
C10	4.4058	2.5092	3.8219	3.5486	2.1420	1.5333	1.0841	1.0843	1.0836		2.8471	2.7149
H11	2.3799	1.0629	3.0115	2.0617	3.0537	2.1930	2.6810	3.8452	3.1571	2.8471		3.0000
Cl12	4.5749	2.7035	4.0045	3.7324	2.3525	1.7984	2.9191	2.8883	3.6803	2.7149	3.0000

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	C2	120.482	H1	C4	H3	118.820
C2	C4	H3	120.698	C2	C6	H5	109.530
C2	C6	C10	112.183	C2	C6	Cl12	110.248
C4	C2	C6	123.315	C4	C2	H11	119.242
H5	C6	C10	108.872	H5	C6	Cl12	106.969
C6	C2	H11	117.439	C6	C10	H7	110.275
C6	C10	H8	110.794	C6	C10	H9	109.404
H7	C10	H8	108.470	H7	C10	H9	108.927
H8	C10	H9	108.933	C10	C6	Cl12	108.891

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

using model chemistry: HF/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	0.110
2	C	-0.116
3	H	0.110
4	C	-0.257
5	H	0.126
6	C	0.091
7	H	0.093
8	H	0.108
9	H	0.082
10	C	-0.253
11	H	0.131
12	Cl	-0.224

	x	y	z	Total
	1.807	1.639	-0.373	2.468
CHELPG
AIM
ESP

	x	y	z
x	10.664	-0.106	-0.814
y	-0.106	7.621	0.070
z	-0.814	0.070	6.878

<r²>	174.078
(<r²>)^1/2	13.194

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

using model chemistry: HF/TZVP

States and conformations

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