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	hartrees
Energy at 0K	-1077.014637
Energy at 298.15K	-1077.023512
Nuclear repulsion energy	324.555016

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3023	2973	0.00
2	A_g	2984	2935	0.00
3	A_g	1470	1446	0.00
4	A_g	1468	1444	0.00
5	A_g	1360	1337	0.00
6	A_g	1275	1254	0.00
7	A_g	1068	1051	0.00
8	A_g	1020	1004	0.00
9	A_g	744	732	0.00
10	A_g	321	316	0.00
11	A_g	218	214	0.00
12	A_u	3085	3034	31.48
13	A_u	3041	2991	14.73
14	A_u	1292	1271	2.06
15	A_u	1113	1095	2.01
16	A_u	884	870	1.18
17	A_u	736	724	5.81
18	A_u	105	103	1.09
19	A_u	57	56	5.10
20	B_g	3083	3032	0.00
21	B_g	3022	2972	0.00
22	B_g	1299	1277	0.00
23	B_g	1237	1217	0.00
24	B_g	1058	1040	0.00
25	B_g	767	755	0.00
26	B_g	150	147	0.00
27	B_u	3024	2974	46.36
28	B_u	2992	2943	16.72
29	B_u	1487	1462	6.43
30	B_u	1464	1440	0.58
31	B_u	1326	1304	70.28
32	B_u	1211	1191	8.91
33	B_u	1020	1003	24.28
34	B_u	722	710	78.73
35	B_u	408	401	17.28
36	B_u	99	97	4.77

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.402	-3.424	0.000
Cl2	0.402	3.424	0.000
C3	-0.527	1.867	0.000
C4	0.527	-1.867	0.000
C5	0.402	0.657	0.000
C6	-0.402	-0.657	0.000
H7	-1.169	1.885	0.895
H8	-1.169	1.885	-0.895
H9	1.169	-1.885	-0.895
H10	1.169	-1.885	0.895
H11	1.058	0.703	-0.888
H12	-1.058	-0.703	-0.888
H13	-1.058	-0.703	0.888
H14	1.058	0.703	0.888

	Cl1	Cl2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
Cl1		6.8952	5.2929	1.8131	4.1594	2.7673	5.4381	5.4381	2.3749	2.3749	4.4675	2.9362	2.9362	4.4675
Cl2	6.8952		1.8131	5.2929	2.7673	4.1594	2.3749	2.3749	5.4381	5.4381	2.9362	4.4675	4.4675	2.9362
C3	5.2929	1.8131		3.8807	1.5261	2.5272	1.1016	1.1016	4.2139	4.2139	2.1582	2.7712	2.7712	2.1582
C4	1.8131	5.2929	3.8807		2.5272	1.5261	4.2139	4.2139	1.1016	1.1016	2.7712	2.1582	2.1582	2.7712
C5	4.1594	2.7673	1.5261	2.5272		1.5402	2.1859	2.1859	2.8015	2.8015	1.1052	2.1844	2.1844	1.1052
C6	2.7673	4.1594	2.5272	1.5261	1.5402		2.8015	2.8015	2.1859	2.1859	2.1844	1.1052	1.1052	2.1844
H7	5.4381	2.3749	1.1016	4.2139	2.1859	2.8015		1.7900	4.7834	4.4359	3.0883	3.1448	2.5905	2.5215
H8	5.4381	2.3749	1.1016	4.2139	2.1859	2.8015	1.7900		4.4359	4.7834	2.5215	2.5905	3.1448	3.0883
H9	2.3749	5.4381	4.2139	1.1016	2.8015	2.1859	4.7834	4.4359		1.7900	2.5905	2.5215	3.0883	3.1448
H10	2.3749	5.4381	4.2139	1.1016	2.8015	2.1859	4.4359	4.7834	1.7900		3.1448	3.0883	2.5215	2.5905
H11	4.4675	2.9362	2.1582	2.7712	1.1052	2.1844	3.0883	2.5215	2.5905	3.1448		2.5417	3.1007	1.7761
H12	2.9362	4.4675	2.7712	2.1582	2.1844	1.1052	3.1448	2.5905	2.5215	3.0883	2.5417		1.7761	3.1007
H13	2.9362	4.4675	2.7712	2.1582	2.1844	1.1052	2.5905	3.1448	3.0883	2.5215	3.1007	1.7761		2.5417
H14	4.4675	2.9362	2.1582	2.7712	1.1052	2.1844	2.5215	3.0883	3.1448	2.5905	1.7761	3.1007	2.5417

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C4	C6	111.645	Cl1	C4	H9	106.572
Cl1	C4	H10	106.572	Cl2	C3	C5	111.645
Cl2	C3	H7	106.572	Cl2	C3	H8	106.572
C3	C5	C6	111.010	C3	C5	H11	109.157
C3	C5	H14	109.157	C4	C6	C5	111.010
C4	C6	H12	109.157	C4	C6	H13	109.157
C5	C3	H7	111.557	C5	C3	H8	111.557
C5	C6	H12	110.246	C5	C6	H13	110.246
C6	C4	H9	111.557	C6	C4	H10	111.557
C6	C5	H11	110.246	C6	C5	H14	110.246
H7	C3	H8	108.674	H9	C4	H10	108.674
H11	C5	H14	106.927	H12	C6	H13	106.927

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

using model chemistry: PBEPBEultrafine/6-31G*

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	-0.067
2	Cl	-0.067
3	C	-0.413
4	C	-0.413
5	C	-0.287
6	C	-0.287
7	H	0.207
8	H	0.207
9	H	0.207
10	H	0.207
11	H	0.176
12	H	0.176
13	H	0.176
14	H	0.176

	x	y	z
x	8.049	1.370	0.000
y	1.370	13.633	0.000
z	0.000	0.000	7.139

<r²>	524.038
(<r²>)^1/2	22.892

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

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

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