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	hartrees
Energy at 0K	-1077.192704
Energy at 298.15K	-1077.184013
Nuclear repulsion energy	327.320539

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3283	3093	0.00
2	A_g	3220	3034	0.00
3	A_g	1641	1546	0.00
4	A_g	1639	1544	0.00
5	A_g	1558	1468	0.00
6	A_g	1440	1357	0.00
7	A_g	1162	1095	0.00
8	A_g	1111	1047	0.00
9	A_g	820	772	0.00
10	A_g	358	337	0.00
11	A_g	239	225	0.00
12	A_u	3345	3152	35.17
13	A_u	3271	3082	32.92
14	A_u	1447	1364	2.09
15	A_u	1247	1175	1.03
16	A_u	983	926	0.47
17	A_u	799	753	2.55
18	A_u	114	108	1.41
19	A_u	65	61	6.62
20	B_g	3343	3150	0.00
21	B_g	3251	3063	0.00
22	B_g	1455	1371	0.00
23	B_g	1384	1304	0.00
24	B_g	1190	1121	0.00
25	B_g	843	795	0.00
26	B_g	163	153	0.00
27	B_u	3284	3094	54.93
28	B_u	3224	3038	30.05
29	B_u	1653	1558	5.24
30	B_u	1637	1543	1.64
31	B_u	1504	1417	83.63
32	B_u	1368	1289	19.00
33	B_u	1105	1041	13.38
34	B_u	793	747	119.52
35	B_u	452	426	17.51
36	B_u	111	105	6.07

Atom	x (Å)	y (Å)	z (Å)
Cl1	1.430	-3.094	0.000
Cl2	-1.430	3.094	0.000
C3	-1.416	1.307	0.000
C4	1.416	-1.307	0.000
C5	0.000	0.764	0.000
C6	0.000	-0.764	0.000
H7	-1.963	0.981	0.887
H8	-1.963	0.981	-0.887
H9	1.963	-0.981	-0.887
H10	1.963	-0.981	0.887
H11	0.530	1.142	-0.881
H12	-0.530	-1.142	-0.881
H13	-0.530	-1.142	0.881
H14	0.530	1.142	0.881

	Cl1	Cl2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
Cl1		6.8165	5.2407	1.7869	4.1140	2.7339	5.3763	5.3763	2.3518	2.3518	4.4193	2.9026	2.9026	4.4193
Cl2	6.8165		1.7869	5.2407	2.7339	4.1140	2.3518	2.3518	5.3763	5.3763	2.9026	4.4193	4.4193	2.9026
C3	5.2407	1.7869		3.8537	1.5166	2.5084	1.0913	1.0913	4.1759	4.1759	2.1421	2.7495	2.7495	2.1421
C4	1.7869	5.2407	3.8537		2.5084	1.5166	4.1759	4.1759	1.0913	1.0913	2.7495	2.1421	2.1421	2.7495
C5	4.1140	2.7339	1.5166	2.5084		1.5275	2.1647	2.1647	2.7720	2.7720	1.0953	2.1656	2.1656	1.0953
C6	2.7339	4.1140	2.5084	1.5166	1.5275		2.7720	2.7720	2.1647	2.1647	2.1656	1.0953	1.0953	2.1656
H7	5.3763	2.3518	1.0913	4.1759	2.1647	2.7720		1.7732	4.7336	4.3889	3.0598	3.1124	2.5620	2.4978
H8	5.3763	2.3518	1.0913	4.1759	2.1647	2.7720	1.7732		4.3889	4.7336	2.4978	2.5620	3.1124	3.0598
H9	2.3518	5.3763	4.1759	1.0913	2.7720	2.1647	4.7336	4.3889		1.7732	2.5620	2.4978	3.0598	3.1124
H10	2.3518	5.3763	4.1759	1.0913	2.7720	2.1647	4.3889	4.7336	1.7732		3.1124	3.0598	2.4978	2.5620
H11	4.4193	2.9026	2.1421	2.7495	1.0953	2.1656	3.0598	2.4978	2.5620	3.1124		2.5186	3.0734	1.7614
H12	2.9026	4.4193	2.7495	2.1421	2.1656	1.0953	3.1124	2.5620	2.4978	3.0598	2.5186		1.7614	3.0734
H13	2.9026	4.4193	2.7495	2.1421	2.1656	1.0953	2.5620	3.1124	3.0598	2.4978	3.0734	1.7614		2.5186
H14	4.4193	2.9026	2.1421	2.7495	1.0953	2.1656	2.4978	3.0598	3.1124	2.5620	1.7614	3.0734	2.5186

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C4	C6	111.469	Cl1	C4	H9	106.420
Cl1	C4	H10	106.420	Cl2	C3	C5	111.469
Cl2	C3	H7	106.420	Cl2	C3	H8	106.420
C3	C5	C6	111.031	C3	C5	H11	109.111
C3	C5	H14	109.111	C4	C6	C5	111.031
C4	C6	H12	109.111	C4	C6	H13	109.111
C5	C3	H7	111.670	C5	C3	H8	111.670
C5	C6	H12	110.218	C5	C6	H13	110.218
C6	C4	H9	111.670	C6	C4	H10	111.670
C6	C5	H11	110.218	C6	C5	H14	110.218
H7	C3	H8	108.914	H9	C4	H10	108.914
H11	C5	H14	107.056	H12	C6	H13	107.056

All results from a given calculation for C₄H₈Cl₂ (1,4-Dichlorobutane)

using model chemistry: G3

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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All results from a given calculation for C4H8Cl2 (1,4-Dichlorobutane)

using model chemistry: G3

States and conformations

All results from a given calculation for C₄H₈Cl₂ (1,4-Dichlorobutane)