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	hartrees
Energy at 0K	-616.765514
Energy at 298.15K	-616.772688
Nuclear repulsion energy	212.568761

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3229	3109	14.58
2	A	3159	3041	8.37
3	A	3141	3024	19.85
4	A	3139	3021	11.42
5	A	3123	3007	20.82
6	A	3107	2991	0.98
7	A	3047	2933	16.20
8	A	1719	1655	1.60
9	A	1505	1448	3.02
10	A	1497	1442	10.01
11	A	1461	1407	11.72
12	A	1418	1365	9.29
13	A	1338	1288	1.92
14	A	1321	1272	1.57
15	A	1276	1229	26.18
16	A	1203	1158	11.03
17	A	1117	1076	2.27
18	A	1047	1008	41.36
19	A	1025	986	13.23
20	A	985	948	7.40
21	A	948	913	44.47
22	A	878	846	10.01
23	A	721	694	44.20
24	A	632	609	16.51
25	A	458	441	7.25
26	A	321	309	1.15
27	A	303	292	1.34
28	A	281	271	4.58
29	A	255	246	0.46
30	A	103	99	0.14

Atom	x (Å)	y (Å)	z (Å)
H1	3.197	-0.779	0.429
C2	1.198	-0.105	0.426
H3	2.434	-0.528	-1.237
C4	2.329	-0.488	-0.155
H5	0.153	0.254	-1.398
C6	-0.012	0.341	-0.323
H7	-0.677	1.819	1.111
H8	-1.366	2.020	-0.508
H9	0.328	2.456	-0.204
C10	-0.464	1.742	0.042
H11	1.115	-0.084	1.511
Cl12	-1.382	-0.829	0.021

	H1	C2	H3	C4	H5	C6	H7	H8	H9	C10	H11	Cl12
H1		2.1095	1.8492	1.0853	3.6972	3.4804	4.7136	5.4337	4.3696	4.4617	2.4473	4.5967
C2	2.1095		2.1143	1.3286	2.1325	1.4908	2.7725	3.4580	2.7772	2.5143	1.0889	2.7091
H3	1.8492	2.1143		1.0872	2.4164	2.7512	4.5494	4.6322	3.7954	3.8971	3.0803	4.0286
C4	1.0853	1.3286	1.0872		2.6139	2.4893	3.9956	4.4797	3.5602	3.5801	2.1015	3.7309
H5	3.6972	2.1325	2.4164	2.6139		1.0911	3.0722	2.4938	2.5116	2.1615	3.0831	2.3542
C6	3.4804	1.4908	2.7512	2.4893	1.0911		2.1648	2.1647	2.1455	1.5172	2.1943	1.8340
H7	4.7136	2.7725	4.5494	3.9956	3.0722	2.1648		1.7710	1.7731	1.0927	2.6440	2.9493
H8	5.4337	3.4580	4.6322	4.4797	2.4938	2.1647	1.7710		1.7751	1.0918	3.8280	2.8974
H9	4.3696	2.7772	3.7954	3.5602	2.5116	2.1455	1.7731	1.7751		1.0945	3.1639	3.7099
C10	4.4617	2.5143	3.8971	3.5801	2.1615	1.5172	1.0927	1.0918	1.0945		2.8257	2.7297
H11	2.4473	1.0889	3.0803	2.1015	3.0831	2.1943	2.6440	3.8280	3.1639	2.8257		3.0012
Cl12	4.5967	2.7091	4.0286	3.7309	2.3542	1.8340	2.9493	2.8974	3.7099	2.7297	3.0012

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	C2	121.502	H1	C4	H3	116.679
C2	C4	H3	121.819	C2	C6	H5	110.408
C2	C6	C10	113.410	C2	C6	Cl12	108.700
C4	C2	C6	123.887	C4	C2	H11	120.429
H5	C6	C10	110.873	H5	C6	Cl12	104.294
C6	C2	H11	115.673	C6	C10	H7	111.045
C6	C10	H8	111.093	C6	C10	H9	109.409
H7	C10	H8	108.331	H7	C10	H9	108.323
H8	C10	H9	108.563	C10	C6	Cl12	108.718

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

using model chemistry: B3PW91/6-311G*

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	0.227
2	C	-0.120
3	H	0.220
4	C	-0.428
5	H	0.274
6	C	-0.414
7	H	0.238
8	H	0.247
9	H	0.236
10	C	-0.615
11	H	0.220
12	Cl	-0.087

	x	y	z	Total
	1.757	1.577	-0.304	2.381
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	174.525
(<r²>)^1/2	13.211

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

using model chemistry: B3PW91/6-311G*

States and conformations

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