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	hartrees
Energy at 0K	-1075.222276
Energy at 298.15K	-1075.231659
HF Energy	-1075.222276
Nuclear repulsion energy	369.807250

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3270	2964	0.00
2	A_g	3259	2954	0.00
3	A_g	3244	2940	0.00
4	A_g	3186	2888	0.00
5	A_g	1615	1464	0.00
6	A_g	1611	1460	0.00
7	A_g	1548	1403	0.00
8	A_g	1520	1378	0.00
9	A_g	1397	1266	0.00
10	A_g	1281	1161	0.00
11	A_g	1218	1104	0.00
12	A_g	1119	1014	0.00
13	A_g	915	830	0.00
14	A_g	757	686	0.00
15	A_g	507	460	0.00
16	A_g	371	336	0.00
17	A_g	304	275	0.00
18	A_g	248	225	0.00
19	A_u	3275	2969	40.39
20	A_u	3269	2963	21.30
21	A_u	3246	2942	22.96
22	A_u	3185	2887	28.04
23	A_u	1616	1464	18.01
24	A_u	1608	1458	5.15
25	A_u	1546	1401	10.63
26	A_u	1438	1304	4.58
27	A_u	1336	1211	48.89
28	A_u	1180	1069	16.13
29	A_u	1102	999	17.58
30	A_u	1042	945	19.71
31	A_u	700	635	114.18
32	A_u	388	351	4.30
33	A_u	359	325	2.97
34	A_u	265	240	2.88
35	A_u	218	198	3.14
36	A_u	68	62	3.47

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.981	1.189	-1.544
Cl2	0.981	-1.189	1.544
C3	-1.881	-0.438	0.406
C4	1.881	0.438	-0.406
C5	-0.658	0.389	0.052
C6	0.658	-0.389	-0.052
H7	-2.765	0.182	0.384
H8	2.765	-0.182	-0.384
H9	1.780	0.857	-1.395
H10	-1.780	-0.857	1.395
H11	-2.015	-1.245	-0.302
H12	2.015	1.245	0.302
H13	0.535	-1.203	-0.747
H14	-0.535	1.203	0.747

	Cl1	Cl2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
Cl1		4.3637	2.6942	3.1704	1.8139	2.7212	2.8125	4.1544	2.7853	3.6691	2.9210	3.5196	2.9419	2.3344
Cl2	4.3637		3.1704	2.6942	2.7212	1.8139	4.1544	2.8125	3.6691	2.7853	3.5196	2.9210	2.3344	2.9419
C3	2.6942	3.1704		3.9469	1.5183	2.5803	1.0799	4.7192	4.2807	1.0787	1.0819	4.2446	2.7846	2.1489
C4	3.1704	2.6942	3.9469		2.5803	1.5183	4.7192	1.0799	1.0787	4.2807	4.2446	1.0819	2.1489	2.7846
C5	1.8139	2.7212	1.5183	2.5803		1.5325	2.1427	3.4973	2.8733	2.1487	2.1530	2.8174	2.1440	1.0773
C6	2.7212	1.8139	2.5803	1.5183	1.5325		3.4973	2.1427	2.1487	2.8733	2.8174	2.1530	1.0773	2.1440
H7	2.8125	4.1544	1.0799	4.7192	2.1427	3.4973		5.5943	4.9269	1.7528	1.7519	4.8967	3.7534	2.4785
H8	4.1544	2.8125	4.7192	1.0799	3.4973	2.1427	5.5943		1.7528	4.9269	4.8967	1.7519	2.4785	3.7534
H9	2.7853	3.6691	4.2807	1.0787	2.8733	2.1487	4.9269	1.7528		4.8371	4.4735	1.7565	2.4923	3.1733
H10	3.6691	2.7853	1.0787	4.2807	2.1487	2.8733	1.7528	4.9269	4.8371		1.7565	4.4735	3.1733	2.4923
H11	2.9210	3.5196	1.0819	4.2446	2.1530	2.8174	1.7519	4.8967	4.4735	1.7565		4.7746	2.5890	3.0461
H12	3.5196	2.9210	4.2446	1.0819	2.8174	2.1530	4.8967	1.7519	1.7565	4.4735	4.7746		3.0461	2.5890
H13	2.9419	2.3344	2.7846	2.1489	2.1440	1.0773	3.7534	2.4785	2.4923	3.1733	2.5890	3.0461		3.0275
H14	2.3344	2.9419	2.1489	2.7846	1.0773	2.1440	2.4785	3.7534	3.1733	2.4923	3.0461	2.5890	3.0275

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C5	C3	107.576	Cl1	C5	C6	108.523
Cl1	C5	H14	104.802	Cl2	C6	C4	107.576
Cl2	C6	C5	108.523	Cl2	C6	H13	104.802
C3	C5	C6	115.514	C3	C5	H14	110.620
C4	C6	C5	115.514	C4	C6	H13	110.620
C5	C3	H7	109.971	C5	C3	H10	110.520
C5	C3	H11	110.666	C5	C6	H13	109.229
C6	C4	H8	109.971	C6	C4	H9	110.520
C6	C4	H12	110.666	C6	C5	H14	109.229
H7	C3	H10	108.588	H7	C3	H11	108.268
H8	C4	H9	108.588	H8	C4	H12	108.268
H9	C4	H12	108.766	H10	C3	H11	108.766

All results from a given calculation for C₄H₈Cl₂ (Butane, 2,3-dichloro-, (r,s)-)

using model chemistry: HF/Def2TZVPP

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	-0.214
2	Cl	-0.214
3	C	-0.190
4	C	-0.190
5	C	0.119
6	C	0.119
7	H	0.080
8	H	0.080
9	H	0.078
10	H	0.078
11	H	0.062
12	H	0.062
13	H	0.066
14	H	0.066

	x	y	z	Total
	0.000	0.000	0.000	0.000
CHELPG
AIM
ESP

	x	y	z
x	10.309	-0.345	0.570
y	-0.345	9.543	-1.996
z	0.570	-1.996	11.072

<r²>	290.695
(<r²>)^1/2	17.050

All results from a given calculation for C4H8Cl2 (Butane, 2,3-dichloro-, (r*,s*)-)

using model chemistry: HF/Def2TZVPP

States and conformations

All results from a given calculation for C₄H₈Cl₂ (Butane, 2,3-dichloro-, (r,s)-)