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	hartrees
Energy at 0K	-1075.115812
Energy at 298.15K	-1075.125206
Nuclear repulsion energy	369.010866

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3302	2980	0.00
2	A_g	3291	2970	0.00
3	A_g	3276	2957	0.00
4	A_g	3210	2898	0.00
5	A_g	1625	1467	0.00
6	A_g	1621	1463	0.00
7	A_g	1560	1408	0.00
8	A_g	1528	1379	0.00
9	A_g	1409	1272	0.00
10	A_g	1287	1162	0.00
11	A_g	1226	1106	0.00
12	A_g	1126	1017	0.00
13	A_g	921	831	0.00
14	A_g	762	688	0.00
15	A_g	510	460	0.00
16	A_g	374	338	0.00
17	A_g	306	276	0.00
18	A_g	248	224	0.00
19	A_u	3305	2983	39.72
20	A_u	3300	2979	24.29
21	A_u	3279	2960	17.11
22	A_u	3210	2897	28.55
23	A_u	1626	1468	16.65
24	A_u	1617	1460	5.18
25	A_u	1558	1406	10.37
26	A_u	1442	1301	6.07
27	A_u	1348	1217	55.64
28	A_u	1187	1072	17.52
29	A_u	1110	1002	20.17
30	A_u	1047	945	19.21
31	A_u	705	636	124.87
32	A_u	391	353	4.60
33	A_u	360	325	3.11
34	A_u	267	241	3.52
35	A_u	219	198	3.04
36	A_u	69	63	4.04

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.965	1.192	-1.547
Cl2	0.965	-1.192	1.547
C3	-1.879	-0.440	0.407
C4	1.879	0.440	-0.407
C5	-0.656	0.393	0.054
C6	0.656	-0.393	-0.054
H7	-2.765	0.180	0.384
H8	2.765	-0.180	-0.384
H9	1.775	0.858	-1.400
H10	-1.775	-0.858	1.400
H11	-2.010	-1.250	-0.301
H12	2.010	1.250	0.301
H13	0.530	-1.206	-0.753
H14	-0.530	1.206	0.753

	Cl1	Cl2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
Cl1		4.3573	2.7051	3.1552	1.8156	2.7150	2.8275	4.1417	2.7647	3.6797	2.9338	3.5038	2.9356	2.3417
Cl2	4.3573		3.1552	2.7051	2.7150	1.8156	4.1417	2.8275	3.6797	2.7647	3.5038	2.9338	2.3417	2.9356
C3	2.7051	3.1552		3.9446	1.5218	2.5766	1.0823	4.7185	4.2780	1.0817	1.0842	4.2421	2.7816	2.1566
C4	3.1552	2.7051	3.9446		2.5766	1.5218	4.7185	1.0823	1.0817	4.2780	4.2421	1.0842	2.1566	2.7816
C5	1.8156	2.7150	1.5218	2.5766		1.5328	2.1461	3.4964	2.8698	2.1517	2.1591	2.8113	2.1485	1.0803
C6	2.7150	1.8156	2.5766	1.5218	1.5328		3.4964	2.1461	2.1517	2.8698	2.8113	2.1591	1.0803	2.1485
H7	2.8275	4.1417	1.0823	4.7185	2.1461	3.4964		5.5957	4.9252	1.7575	1.7571	4.8948	3.7521	2.4872
H8	4.1417	2.8275	4.7185	1.0823	3.4964	2.1461	5.5957		1.7575	4.9252	4.8948	1.7571	2.4872	3.7521
H9	2.7647	3.6797	4.2780	1.0817	2.8698	2.1517	4.9252	1.7575		4.8355	4.4698	1.7615	2.4957	3.1735
H10	3.6797	2.7647	1.0817	4.2780	2.1517	2.8698	1.7575	4.9252	4.8355		1.7615	4.4698	3.1735	2.4957
H11	2.9338	3.5038	1.0842	4.2421	2.1591	2.8113	1.7571	4.8948	4.4698	1.7615		4.7730	2.5806	3.0560
H12	3.5038	2.9338	4.2421	1.0842	2.8113	2.1591	4.8948	1.7571	1.7615	4.4698	4.7730		3.0560	2.5806
H13	2.9356	2.3417	2.7816	2.1566	2.1485	1.0803	3.7521	2.4872	2.4957	3.1735	2.5806	3.0560		3.0359
H14	2.3417	2.9356	2.1566	2.7816	1.0803	2.1485	2.4872	3.7521	3.1735	2.4957	3.0560	2.5806	3.0359

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C5	C3	107.974	Cl1	C5	C6	108.059
Cl1	C5	H14	105.071	Cl2	C6	C4	107.974
Cl2	C6	C5	108.059	Cl2	C6	H13	105.071
C3	C5	C6	115.024	C3	C5	H14	110.804
C4	C6	C5	115.024	C4	C6	H13	110.804
C5	C3	H7	109.849	C5	C3	H10	110.327
C5	C3	H11	110.773	C5	C6	H13	109.389
C6	C4	H8	109.849	C6	C4	H9	110.327
C6	C4	H12	110.773	C6	C5	H14	109.389
H7	C3	H10	108.614	H7	C3	H11	108.386
H8	C4	H9	108.614	H8	C4	H12	108.386
H9	C4	H12	108.836	H10	C3	H11	108.836

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

using model chemistry: HF/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	CHELPG
1	Cl	-0.104	-0.218
2	Cl	-0.104	-0.218
3	C	-0.324	-0.256
4	C	-0.324	-0.256
5	C	-0.196	0.072
6	C	-0.196	0.072
7	H	0.145	0.095
8	H	0.145	0.095
9	H	0.156	0.091
10	H	0.156	0.091
11	H	0.135	0.089
12	H	0.135	0.089
13	H	0.188	0.127
14	H	0.188	0.127

	x	y	z	Total
	0.000	0.000	0.000	0.000
CHELPG
AIM
ESP

	x	y	z
x	8.570	-0.439	0.666
y	-0.439	8.190	-2.048
z	0.666	-2.048	9.981

<r²>	291.931
(<r²>)^1/2	17.086

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

using model chemistry: HF/6-31G**

States and conformations

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