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	hartrees
Energy at 0K	-616.798272
Energy at 298.15K	-616.805559
Nuclear repulsion energy	207.423866

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3222	3098	12.75
2	A	3155	3034	3.13
3	A	3147	3026	7.26
4	A	3133	3013	10.34
5	A	3090	2971	24.24
6	A	3065	2947	5.18
7	A	3025	2909	15.32
8	A	1716	1650	9.16
9	A	1479	1422	3.52
10	A	1464	1408	13.83
11	A	1447	1392	3.33
12	A	1354	1302	1.56
13	A	1323	1272	14.09
14	A	1313	1262	19.63
15	A	1258	1209	0.25
16	A	1182	1137	0.07
17	A	1133	1089	4.57
18	A	1044	1004	11.15
19	A	1031	992	6.75
20	A	998	960	4.87
21	A	955	918	44.14
22	A	902	868	17.23
23	A	818	787	5.44
24	A	674	649	22.28
25	A	668	642	15.56
26	A	454	437	2.26
27	A	352	338	0.40
28	A	245	236	1.74
29	A	119	115	2.14
30	A	77	74	0.15

Atom	x (Å)	y (Å)	z (Å)
H1	3.253	-1.292	-0.399
C2	1.428	-0.421	0.187
H3	3.201	0.554	-0.409
C4	2.687	-0.385	-0.228
H5	0.301	0.825	1.504
C6	0.585	0.786	0.448
H7	-1.218	1.783	-0.219
H8	-0.467	0.751	-1.452
C9	-0.682	0.852	-0.390
H10	0.949	-1.381	0.358
H11	1.163	1.692	0.238
Cl12	-1.841	-0.466	0.016

	H1	C2	H3	C4	H5	C6	H7	H8	C9	H10	H11	Cl12
H1		2.1051	1.8469	1.0830	4.1005	3.4863	5.4292	4.3723	4.4807	2.4262	3.6986	5.1763
C2	2.1051		2.1089	1.3259	2.1346	1.4955	3.4676	2.7659	2.5308	1.0861	2.1304	3.2733
H3	1.8469	2.1089		1.0852	3.4841	2.7624	4.5903	3.8179	3.8938	3.0660	2.4222	5.1609
C4	1.0830	1.3259	1.0852		3.1866	2.4993	4.4661	3.5681	3.5919	2.0869	2.6179	4.5345
H5	4.1005	2.1346	3.4841	3.1866		1.0949	2.4890	3.0553	2.1344	2.5688	1.7602	2.9102
C6	3.4863	1.4955	2.7624	2.4993	1.0949		2.1649	2.1712	1.5196	2.1993	1.0949	2.7634
H7	5.4292	3.4676	4.5903	4.4661	2.4890	2.1649		1.7750	1.0879	3.8779	2.4257	2.3458
H8	4.3723	2.7659	3.8179	3.5681	3.0553	2.1712	1.7750		1.0881	3.1342	2.5290	2.3503
C9	4.4807	2.5308	3.8938	3.5919	2.1344	1.5196	1.0879	1.0881		2.8644	2.1216	1.8019
H10	2.4262	1.0861	3.0660	2.0869	2.5688	2.1993	3.8779	3.1342	2.8644		3.0827	2.9554
H11	3.6986	2.1304	2.4222	2.6179	1.7602	1.0949	2.4257	2.5290	2.1216	3.0827		3.7051
Cl12	5.1763	3.2733	5.1609	4.5345	2.9102	2.7634	2.3458	2.3503	1.8019	2.9554	3.7051

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	C2	121.494	H1	C4	H3	116.811
C2	C4	H3	121.694	C2	C6	H5	110.021
C2	C6	C9	114.146	C2	C6	H11	109.685
C4	C2	C6	124.595	C4	C2	H10	119.477
H5	C6	C9	108.354	H5	C6	H11	106.996
C6	C2	H10	115.928	C6	C9	H7	111.171
C6	C9	H8	111.668	C6	C9	Cl12	112.329
H7	C9	H8	109.316	H7	C9	Cl12	105.878
H8	C9	Cl12	106.190	C9	C6	H11	107.365

All results from a given calculation for CH₂CHCH₂CH₂Cl (1-Butene, 4-chloro-)

using model chemistry: B3PW91/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	0.116
2	C	-0.096
3	H	0.105
4	C	-0.273
5	H	0.111
6	C	-0.150
7	H	0.123
8	H	0.121
9	C	-0.099
10	H	0.131
11	H	0.091
12	Cl	-0.181

<r²>	199.320
(<r²>)^1/2	14.118

All results from a given calculation for CH2CHCH2CH2Cl (1-Butene, 4-chloro-)

using model chemistry: B3PW91/cc-pVTZ

States and conformations

All results from a given calculation for CH₂CHCH₂CH₂Cl (1-Butene, 4-chloro-)