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	hartrees
Energy at 0K	-1072.329516
Energy at 298.15K	-1072.338336
HF Energy	-1072.329516
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3078	3026	0.00
2	A_g	3023	2971	0.00
3	A_g	1519	1493	0.00
4	A_g	1506	1480	0.00
5	A_g	1366	1343	0.00
6	A_g	1273	1251	0.00
7	A_g	1052	1034	0.00
8	A_g	972	955	0.00
9	A_g	664	653	0.00
10	A_g	322	317	0.00
11	A_g	206	203	0.00
12	A_u	3156	3102	19.72
13	A_u	3086	3033	14.23
14	A_u	1336	1313	2.11
15	A_u	1119	1100	0.86
16	A_u	892	877	1.30
17	A_u	756	744	8.47
18	A_u	110	108	1.48
19	A_u	54	53	7.36
20	B_g	3154	3100	0.00
21	B_g	3063	3011	0.00
22	B_g	1347	1324	0.00
23	B_g	1259	1237	0.00
24	B_g	1038	1021	0.00
25	B_g	785	772	0.00
26	B_g	144	142	0.00
27	B_u	3079	3026	26.52
28	B_u	3032	2980	14.79
29	B_u	1531	1505	13.12
30	B_u	1504	1478	2.22
31	B_u	1340	1317	62.28
32	B_u	1238	1217	17.78
33	B_u	998	981	36.97
34	B_u	649	638	82.90
35	B_u	391	384	33.15
36	B_u	100	98	6.77

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.393	-3.491	0.000
Cl2	0.393	3.491	0.000
C3	-0.590	1.840	0.000
C4	0.590	-1.840	0.000
C5	0.393	0.673	0.000
C6	-0.393	-0.673	0.000
H7	-1.204	1.882	0.904
H8	-1.204	1.882	-0.904
H9	1.204	-1.882	-0.904
H10	1.204	-1.882	0.904
H11	1.033	0.734	-0.892
H12	-1.033	-0.734	-0.892
H13	-1.033	-0.734	0.892
H14	1.033	0.734	0.892

	Cl1	Cl2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
Cl1		7.0258	5.3347	1.9211	4.2368	2.8183	5.5082	5.5082	2.4405	2.4405	4.5471	2.9673	2.9673	4.5471
Cl2	7.0258		1.9211	5.3347	2.8183	4.2368	2.4405	2.4405	5.5082	5.5082	2.9673	4.5471	4.5471	2.9673
C3	5.3347	1.9211		3.8650	1.5262	2.5205	1.0936	1.0936	4.2295	4.2295	2.1569	2.7599	2.7599	2.1569
C4	1.9211	5.3347	3.8650		2.5205	1.5262	4.2295	4.2295	1.0936	1.0936	2.7599	2.1569	2.1569	2.7599
C5	4.2368	2.8183	1.5262	2.5205		1.5575	2.1974	2.1974	2.8284	2.8284	1.0992	2.1920	2.1920	1.0992
C6	2.8183	4.2368	2.5205	1.5262	1.5575		2.8284	2.8284	2.1974	2.1974	2.1920	1.0992	1.0992	2.1920
H7	5.5082	2.4405	1.0936	4.2295	2.1974	2.8284		1.8083	4.8198	4.4677	3.0894	3.1773	2.6213	2.5139
H8	5.5082	2.4405	1.0936	4.2295	2.1974	2.8284	1.8083		4.4677	4.8198	2.5139	2.6213	3.1773	3.0894
H9	2.4405	5.5082	4.2295	1.0936	2.8284	2.1974	4.8198	4.4677		1.8083	2.6213	2.5139	3.0894	3.1773
H10	2.4405	5.5082	4.2295	1.0936	2.8284	2.1974	4.4677	4.8198	1.8083		3.1773	3.0894	2.5139	2.6213
H11	4.5471	2.9673	2.1569	2.7599	1.0992	2.1920	3.0894	2.5139	2.6213	3.1773		2.5340	3.0984	1.7831
H12	2.9673	4.5471	2.7599	2.1569	2.1920	1.0992	3.1773	2.6213	2.5139	3.0894	2.5340		1.7831	3.0984
H13	2.9673	4.5471	2.7599	2.1569	2.1920	1.0992	2.6213	3.1773	3.0894	2.5139	3.0984	1.7831		2.5340
H14	4.5471	2.9673	2.1569	2.7599	1.0992	2.1920	2.5139	3.0894	3.1773	2.6213	1.7831	3.0984	2.5340

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C4	C6	111.067	Cl1	C4	H9	107.029
Cl1	C4	H10	107.029	Cl2	C3	C5	111.067
Cl2	C3	H7	107.029	Cl2	C3	H8	107.029
C3	C5	C6	110.694	C3	C5	H11	109.176
C3	C5	H14	109.176	C4	C6	C5	110.694
C4	C6	H12	109.176	C4	C6	H13	109.176
C5	C3	H7	111.119	C5	C3	H8	111.119
C5	C6	H12	110.096	C5	C6	H13	110.096
C6	C4	H9	111.119	C6	C4	H10	111.119
C6	C5	H11	110.096	C6	C5	H14	110.096
H7	C3	H8	109.306	H9	C4	H10	109.306
H11	C5	H14	107.538	H12	C6	H13	107.538

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

using model chemistry: B97D3/3-21G

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	-0.066
2	Cl	-0.066
3	C	-0.521
4	C	-0.521
5	C	-0.397
6	C	-0.397
7	H	0.261
8	H	0.261
9	H	0.261
10	H	0.261
11	H	0.231
12	H	0.231
13	H	0.231
14	H	0.231

	x	y	z
x	7.219	1.937	0.000
y	1.937	13.943	0.000
z	0.000	0.000	6.097

<r²>	540.883
(<r²>)^1/2	23.257

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

using model chemistry: B97D3/3-21G

States and conformations

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