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	hartrees
Energy at 0K	-615.100899
Energy at 298.15K	-615.108400
HF Energy	-615.100899
Nuclear repulsion energy	213.750728

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3367	3052	13.74
2	A	3305	2996	4.70
3	A	3283	2976	14.09
4	A	3268	2962	14.43
5	A	3249	2945	19.41
6	A	3233	2930	15.20
7	A	3171	2874	19.89
8	A	1846	1673	3.68
9	A	1612	1461	1.39
10	A	1606	1456	7.87
11	A	1579	1431	11.21
12	A	1539	1395	3.62
13	A	1447	1312	1.93
14	A	1425	1292	1.50
15	A	1374	1246	35.13
16	A	1288	1167	11.29
17	A	1190	1079	2.76
18	A	1140	1034	29.75
19	A	1120	1015	7.93
20	A	1082	981	61.90
21	A	1055	956	2.04
22	A	933	845	13.28
23	A	784	710	43.67
24	A	688	624	20.92
25	A	488	442	7.74
26	A	346	314	1.66
27	A	329	298	1.30
28	A	307	278	4.14
29	A	270	245	0.19
30	A	109	99	0.17

Atom	x (Å)	y (Å)	z (Å)
H1	3.173	-0.773	0.416
C2	1.201	-0.114	0.423
H3	2.411	-0.507	-1.227
C4	2.316	-0.481	-0.158
H5	0.148	0.253	-1.381
C6	-0.016	0.334	-0.321
H7	-0.668	1.813	1.104
H8	-1.355	2.013	-0.497
H9	0.325	2.441	-0.202
C10	-0.462	1.739	0.045
H11	1.129	-0.106	1.495
Cl12	-1.376	-0.824	0.021

	H1	C2	H3	C4	H5	C6	H7	H8	H9	C10	H11	Cl12
H1		2.0799	1.8302	1.0721	3.6659	3.4555	4.6819	5.3949	4.3387	4.4344	2.4062	4.5664
C2	2.0799		2.0837	1.3100	2.1215	1.4949	2.7693	3.4502	2.7720	2.5179	1.0745	2.7026
H3	1.8302	2.0837		1.0736	2.3926	2.7236	4.5052	4.5899	3.7538	3.8620	3.0354	3.9993
C4	1.0721	1.3100	1.0736		2.5958	2.4757	3.9699	4.4512	3.5360	3.5617	2.0693	3.7117
H5	3.6659	2.1215	2.3926	2.5958		1.0762	3.0458	2.4772	2.4916	2.1478	3.0608	2.3339
C6	3.4555	1.4949	2.7236	2.4757	1.0762		2.1551	2.1550	2.1381	1.5188	2.1916	1.8179
H7	4.6819	2.7693	4.5052	3.9699	3.0458	2.1551		1.7541	1.7572	1.0816	2.6584	2.9374
H8	5.3949	3.4502	4.5899	4.4512	2.4772	2.1550	1.7541		1.7593	1.0803	3.8253	2.8838
H9	4.3387	2.7720	3.7538	3.5360	2.4916	2.1381	1.7572	1.7593		1.0836	3.1648	3.6882
C10	4.4344	2.5179	3.8620	3.5617	2.1478	1.5188	1.0816	1.0803	1.0836		2.8354	2.7208
H11	2.4062	1.0745	3.0354	2.0693	3.0608	2.1916	2.6584	3.8253	3.1648	2.8354		2.9937
Cl12	4.5664	2.7026	3.9993	3.7117	2.3339	1.8179	2.9374	2.8838	3.6882	2.7208	2.9937

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	C2	121.334	H1	C4	H3	117.080
C2	C4	H3	121.586	C2	C6	H5	110.140
C2	C6	C10	113.330	C2	C6	Cl12	108.944
C4	C2	C6	123.789	C4	C2	H11	120.089
H5	C6	C10	110.555	H5	C6	Cl12	104.559
C6	C2	H11	116.113	C6	C10	H7	110.815
C6	C10	H8	110.891	C6	C10	H9	109.345
H7	C10	H8	108.454	H7	C10	H9	108.496
H8	C10	H9	108.781	C10	C6	Cl12	108.923

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

using model chemistry: HF/Def2TZVPP

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	0.078
2	C	-0.140
3	H	0.060
4	C	-0.140
5	H	0.060
6	C	0.203
7	H	0.063
8	H	0.077
9	H	0.061
10	C	-0.182
11	H	0.079
12	Cl	-0.218

	x	y	z	Total
	1.660	1.541	-0.344	2.291
CHELPG
AIM
ESP

	x	y	z
x	10.995	-0.165	-0.721
y	-0.165	8.109	0.068
z	-0.721	0.068	7.269

<r²>	173.344
(<r²>)^1/2	13.166

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

using model chemistry: HF/Def2TZVPP

States and conformations

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