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	hartrees
Energy at 0K	-616.925200
Energy at 298.15K	-616.932312
HF Energy	-616.925200
Nuclear repulsion energy	212.400906

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3217	3115	12.48
2	A	3146	3046	5.30
3	A	3130	3031	11.72
4	A	3121	3022	16.13
5	A	3102	3004	19.27
6	A	3090	2992	0.39
7	A	3030	2933	15.90
8	A	1698	1644	2.45
9	A	1503	1456	1.60
10	A	1495	1448	7.70
11	A	1464	1418	7.64
12	A	1412	1367	4.43
13	A	1336	1294	2.35
14	A	1319	1277	1.86
15	A	1246	1207	18.70
16	A	1192	1155	13.93
17	A	1102	1067	2.62
18	A	1037	1004	36.85
19	A	1027	995	5.40
20	A	976	945	9.66
21	A	961	931	32.46
22	A	864	837	9.26
23	A	714	691	34.40
24	A	618	599	20.20
25	A	447	433	7.23
26	A	307	297	1.40
27	A	292	283	1.66
28	A	271	262	5.38
29	A	241	233	0.27
30	A	105	102	0.14

Atom	x (Å)	y (Å)	z (Å)
H1	3.197	-0.784	0.425
C2	1.195	-0.122	0.427
H3	2.441	-0.506	-1.235
C4	2.332	-0.488	-0.156
H5	0.156	0.251	-1.397
C6	-0.012	0.335	-0.325
H7	-0.657	1.816	1.117
H8	-1.353	2.025	-0.499
H9	0.347	2.448	-0.203
C10	-0.452	1.745	0.047
H11	1.102	-0.121	1.510
Cl12	-1.389	-0.821	0.019

	H1	C2	H3	C4	H5	C6	H7	H8	H9	C10	H11	Cl12
H1		2.1085	1.8457	1.0835	3.6932	3.4811	4.7000	5.4269	4.3545	4.4561	2.4507	4.6041
C2	2.1085		2.1127	1.3289	2.1326	1.4947	2.7677	3.4586	2.7783	2.5188	1.0864	2.7080
H3	1.8457	2.1127		1.0851	2.4123	2.7488	4.5296	4.6198	3.7647	3.8835	3.0784	4.0424
C4	1.0835	1.3289	1.0851		2.6117	2.4906	3.9824	4.4737	3.5441	3.5748	2.1028	3.7397
H5	3.6932	2.1326	2.4123	2.6117		1.0886	3.0709	2.4966	2.5080	2.1657	3.0795	2.3539
C6	3.4811	1.4947	2.7488	2.4906	1.0886		2.1646	2.1639	2.1462	1.5230	2.1948	1.8302
H7	4.7000	2.7677	4.5296	3.9824	3.0709	2.1646		1.7717	1.7740	1.0910	2.6455	2.9485
H8	5.4269	3.4586	4.6198	4.4737	2.4966	2.1639	1.7717		1.7770	1.0903	3.8298	2.8927
H9	4.3545	2.7783	3.7647	3.5441	2.5080	2.1462	1.7740	1.7770		1.0930	3.1780	3.7075
C10	4.4561	2.5188	3.8835	3.5748	2.1657	1.5230	1.0910	1.0903	1.0930		2.8347	2.7318
H11	2.4507	1.0864	3.0784	2.1028	3.0795	2.1948	2.6455	3.8298	3.1780	2.8347		2.9862
Cl12	4.6041	2.7080	4.0424	3.7397	2.3539	1.8302	2.9485	2.8927	3.7075	2.7318	2.9862

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	C2	121.527	H1	C4	H3	116.666
C2	C4	H3	121.808	C2	C6	H5	110.295
C2	C6	C10	113.159	C2	C6	Cl12	108.651
C4	C2	C6	123.674	C4	C2	H11	120.729
H5	C6	C10	110.948	H5	C6	Cl12	104.627
C6	C2	H11	115.586	C6	C10	H7	110.723
C6	C10	H8	110.705	C6	C10	H9	109.149
H7	C10	H8	108.625	H7	C10	H9	108.639
H8	C10	H9	108.955	C10	C6	Cl12	108.770

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

using model chemistry: TPSSh/cc-pVTZ

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	0.102
2	C	-0.063
3	H	0.092
4	C	-0.207
5	H	0.097
6	C	0.011
7	H	0.084
8	H	0.090
9	H	0.076
10	C	-0.186
11	H	0.104
12	Cl	-0.200

	x	y	z	Total
	1.600	1.509	-0.307	2.221
CHELPG
AIM
ESP

	x	y	z
x	11.538	-0.250	-0.557
y	-0.250	8.365	0.035
z	-0.557	0.035	7.480

<r²>	174.498
(<r²>)^1/2	13.210

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

using model chemistry: TPSSh/cc-pVTZ

States and conformations

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