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	hartrees
Energy at 0K	-1077.793193
Energy at 298.15K	-1077.802159
HF Energy	-1077.793193
Nuclear repulsion energy	326.129792

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3076	2979	0.00
2	A_g	3030	2934	0.00
3	A_g	1501	1453	0.00
4	A_g	1500	1452	0.00
5	A_g	1382	1338	0.00
6	A_g	1289	1248	0.00
7	A_g	1079	1045	0.00
8	A_g	1022	989	0.00
9	A_g	743	719	0.00
10	A_g	318	308	0.00
11	A_g	216	209	0.00
12	A_u	3136	3036	27.79
13	A_u	3082	2984	20.20
14	A_u	1318	1276	0.99
15	A_u	1123	1087	1.13
16	A_u	893	864	0.43
17	A_u	740	716	3.74
18	A_u	113	110	1.33
19	A_u	60	58	4.96
20	B_g	3134	3034	0.00
21	B_g	3062	2964	0.00
22	B_g	1327	1285	0.00
23	B_g	1260	1220	0.00
24	B_g	1068	1035	0.00
25	B_g	774	749	0.00
26	B_g	147	143	0.00
27	B_u	3078	2980	44.02
28	B_u	3038	2942	20.43
29	B_u	1519	1471	6.37
30	B_u	1497	1449	0.63
31	B_u	1343	1300	53.85
32	B_u	1232	1193	13.84
33	B_u	1026	993	20.72
34	B_u	721	698	84.92
35	B_u	404	391	16.17
36	B_u	99	95	4.84

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.400	-3.407	0.000
Cl2	0.400	3.407	0.000
C3	-0.529	1.859	0.000
C4	0.529	-1.859	0.000
C5	0.400	0.655	0.000
C6	-0.400	-0.655	0.000
H7	-1.159	1.882	0.887
H8	-1.159	1.882	-0.887
H9	1.159	-1.882	-0.887
H10	1.159	-1.882	0.887
H11	1.047	0.703	-0.880
H12	-1.047	-0.703	-0.880
H13	-1.047	-0.703	0.880
H14	1.047	0.703	0.880

	Cl1	Cl2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
Cl1		6.8605	5.2677	1.8049	4.1402	2.7516	5.4159	5.4159	2.3546	2.3546	4.4450	2.9162	2.9162	4.4450
Cl2	6.8605		1.8049	5.2677	2.7516	4.1402	2.3546	2.3546	5.4159	5.4159	2.9162	4.4450	4.4450	2.9162
C3	5.2677	1.8049		3.8659	1.5207	2.5178	1.0886	1.0886	4.1989	4.1989	2.1436	2.7581	2.7581	2.1436
C4	1.8049	5.2677	3.8659		2.5178	1.5207	4.1989	4.1989	1.0886	1.0886	2.7581	2.1436	2.1436	2.7581
C5	4.1402	2.7516	1.5207	2.5178		1.5356	2.1732	2.1732	2.7927	2.7927	1.0930	2.1711	2.1711	1.0930
C6	2.7516	4.1402	2.5178	1.5207	1.5356		2.7927	2.7927	2.1732	2.1732	2.1711	1.0930	1.0930	2.1711
H7	5.4159	2.3546	1.0886	4.1989	2.1732	2.7927		1.7745	4.7630	4.4201	3.0627	3.1327	2.5870	2.5017
H8	5.4159	2.3546	1.0886	4.1989	2.1732	2.7927	1.7745		4.4201	4.7630	2.5017	2.5870	3.1327	3.0627
H9	2.3546	5.4159	4.1989	1.0886	2.7927	2.1732	4.7630	4.4201		1.7745	2.5870	2.5017	3.0627	3.1327
H10	2.3546	5.4159	4.1989	1.0886	2.7927	2.1732	4.4201	4.7630	1.7745		3.1327	3.0627	2.5017	2.5870
H11	4.4450	2.9162	2.1436	2.7581	1.0930	2.1711	3.0627	2.5017	2.5870	3.1327		2.5228	3.0755	1.7590
H12	2.9162	4.4450	2.7581	2.1436	2.1711	1.0930	3.1327	2.5870	2.5017	3.0627	2.5228		1.7590	3.0755
H13	2.9162	4.4450	2.7581	2.1436	2.1711	1.0930	2.5870	3.1327	3.0627	2.5017	3.0755	1.7590		2.5228
H14	4.4450	2.9162	2.1436	2.7581	1.0930	2.1711	2.5017	3.0627	3.1327	2.5870	1.7590	3.0755	2.5228

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C4	C6	111.378	Cl1	C4	H9	106.278
Cl1	C4	H10	106.278	Cl2	C3	C5	111.378
Cl2	C3	H7	106.278	Cl2	C3	H8	106.278
C3	C5	C6	110.933	C3	C5	H11	109.103
C3	C5	H14	109.103	C4	C6	C5	110.933
C4	C6	H12	109.103	C4	C6	H13	109.103
C5	C3	H7	111.720	C5	C3	H8	111.720
C5	C6	H12	110.230	C5	C6	H13	110.230
C6	C4	H9	111.720	C6	C4	H10	111.720
C6	C5	H11	110.230	C6	C5	H14	110.230
H7	C3	H8	109.179	H9	C4	H10	109.179
H11	C5	H14	107.153	H12	C6	H13	107.153

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

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	Cl	-0.198
2	Cl	-0.198
3	C	-0.055
4	C	-0.055
5	C	-0.119
6	C	-0.119
7	H	0.103
8	H	0.103
9	H	0.103
10	H	0.103
11	H	0.082
12	H	0.082
13	H	0.082
14	H	0.082

	x	y	z
x	9.429	1.292	0.000
y	1.292	15.280	0.000
z	0.000	0.000	8.221

<r²>	519.790
(<r²>)^1/2	22.799

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

using model chemistry: TPSSh/cc-pVTZ

States and conformations

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