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	hartrees
Energy at 0K	-1077.573298
Energy at 298.15K	-1077.582190
HF Energy	-1077.573298
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3039	2979	0.00
2	A_g	2998	2939	0.00
3	A_g	1492	1463	0.00
4	A_g	1490	1461	0.00
5	A_g	1381	1354	0.00
6	A_g	1296	1270	0.00
7	A_g	1067	1046	0.00
8	A_g	1013	993	0.00
9	A_g	720	706	0.00
10	A_g	326	319	0.00
11	A_g	218	214	0.00
12	A_u	3103	3043	45.13
13	A_u	3055	2995	20.67
14	A_u	1314	1288	2.02
15	A_u	1127	1105	1.75
16	A_u	899	882	1.01
17	A_u	744	730	4.74
18	A_u	104	102	0.99
19	A_u	57	56	5.49
20	B_g	3101	3040	0.00
21	B_g	3036	2976	0.00
22	B_g	1321	1295	0.00
23	B_g	1255	1230	0.00
24	B_g	1071	1050	0.00
25	B_g	778	762	0.00
26	B_g	150	147	0.00
27	B_u	3041	2981	58.20
28	B_u	3006	2947	22.28
29	B_u	1509	1480	4.49
30	B_u	1487	1458	0.33
31	B_u	1348	1321	72.19
32	B_u	1233	1209	14.65
33	B_u	1015	995	24.66
34	B_u	700	687	88.59
35	B_u	410	402	21.90
36	B_u	101	99	4.98

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.404	-3.429	0.000
Cl2	0.404	3.429	0.000
C3	-0.529	1.864	0.000
C4	0.529	-1.864	0.000
C5	0.404	0.656	0.000
C6	-0.404	-0.656	0.000
H7	-1.166	1.883	0.892
H8	-1.166	1.883	-0.892
H9	1.166	-1.883	-0.892
H10	1.166	-1.883	0.892
H11	1.056	0.702	-0.885
H12	-1.056	-0.702	-0.885
H13	-1.056	-0.702	0.885
H14	1.056	0.702	0.885

	Cl1	Cl2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
Cl1		6.9049	5.2943	1.8214	4.1643	2.7723	5.4396	5.4396	2.3770	2.3770	4.4695	2.9404	2.9404	4.4695
Cl2	6.9049		1.8214	5.2943	2.7723	4.1643	2.3770	2.3770	5.4396	5.4396	2.9404	4.4695	4.4695	2.9404
C3	5.2943	1.8214		3.8751	1.5255	2.5236	1.0968	1.0968	4.2079	4.2079	2.1555	2.7650	2.7650	2.1555
C4	1.8214	5.2943	3.8751		2.5236	1.5255	4.2079	4.2079	1.0968	1.0968	2.7650	2.1555	2.1555	2.7650
C5	4.1643	2.7723	1.5255	2.5236		1.5413	2.1826	2.1826	2.7974	2.7974	1.1006	2.1817	2.1817	1.1006
C6	2.7723	4.1643	2.5236	1.5255	1.5413		2.7974	2.7974	2.1826	2.1826	2.1817	1.1006	1.1006	2.1817
H7	5.4396	2.3770	1.0968	4.2079	2.1826	2.7974		1.7849	4.7752	4.4290	3.0810	3.1387	2.5868	2.5166
H8	5.4396	2.3770	1.0968	4.2079	2.1826	2.7974	1.7849		4.4290	4.7752	2.5166	2.5868	3.1387	3.0810
H9	2.3770	5.4396	4.2079	1.0968	2.7974	2.1826	4.7752	4.4290		1.7849	2.5868	2.5166	3.0810	3.1387
H10	2.3770	5.4396	4.2079	1.0968	2.7974	2.1826	4.4290	4.7752	1.7849		3.1387	3.0810	2.5166	2.5868
H11	4.4695	2.9404	2.1555	2.7650	1.1006	2.1817	3.0810	2.5166	2.5868	3.1387		2.5363	3.0930	1.7702
H12	2.9404	4.4695	2.7650	2.1555	2.1817	1.1006	3.1387	2.5868	2.5166	3.0810	2.5363		1.7702	3.0930
H13	2.9404	4.4695	2.7650	2.1555	2.1817	1.1006	2.5868	3.1387	3.0810	2.5166	3.0930	1.7702		2.5363
H14	4.4695	2.9404	2.1555	2.7650	1.1006	2.1817	2.5166	3.0810	3.1387	2.5868	1.7702	3.0930	2.5363

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C4	C6	111.987	Cl1	C4	H9	106.759
Cl1	C4	H10	106.759	Cl2	C3	C5	111.987
Cl2	C3	H7	106.759	Cl2	C3	H8	106.759
C3	C5	C6	111.201	C3	C5	H11	109.153
C3	C5	H14	109.153	C4	C6	C5	111.201
C4	C6	H12	109.153	C4	C6	H13	109.153
C5	C3	H7	111.289	C5	C3	H8	111.289
C5	C6	H12	110.158	C5	C6	H13	110.158
C6	C4	H9	111.289	C6	C4	H10	111.289
C6	C5	H11	110.158	C6	C5	H14	110.158
H7	C3	H8	108.520	H9	C4	H10	108.520
H11	C5	H14	106.912	H12	C6	H13	106.912

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

using model chemistry: B97D3/6-31G*

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	-0.085
2	Cl	-0.085
3	C	-0.377
4	C	-0.377
5	C	-0.270
6	C	-0.270
7	H	0.198
8	H	0.198
9	H	0.198
10	H	0.198
11	H	0.167
12	H	0.167
13	H	0.167
14	H	0.167

	x	y	z
x	8.005	1.408	0.000
y	1.408	13.622	0.000
z	0.000	0.000	7.092

<r²>	524.896
(<r²>)^1/2	22.911

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

using model chemistry: B97D3/6-31G*

States and conformations

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