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	hartrees
Energy at 0K	-119.069321
Energy at 298.15K	-119.077679
HF Energy	-119.069321
Nuclear repulsion energy	82.691169

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A₁	3143	3007	49.58	101.86	0.59	0.74
2	A₁	3061	2928	30.94	137.76	0.13	0.23
3	A₁	3060	2927	23.63	263.39	0.00	0.00
4	A₁	1516	1450	6.89	3.27	0.75	0.86
5	A₁	1496	1431	0.00	22.07	0.73	0.84
6	A₁	1423	1362	4.22	1.04	0.24	0.39
7	A₁	1179	1128	1.11	1.56	0.23	0.38
8	A₁	893	854	1.03	11.26	0.23	0.37
9	A₁	362	347	0.04	0.33	0.27	0.43
10	A₂	3131	2995	0.00	9.43	0.75	0.86
11	A₂	1494	1429	0.00	20.34	0.75	0.86
12	A₂	1316	1258	0.00	6.54	0.75	0.86
13	A₂	909	869	0.00	0.03	0.75	0.86
14	A₂	224	214	0.00	0.02	0.75	0.86
15	B₁	3140	3004	95.22	34.46	0.75	0.86
16	B₁	3094	2959	4.18	160.19	0.75	0.86
17	B₁	1512	1446	17.74	0.00	0.75	0.86
18	B₁	1211	1158	0.18	0.00	0.75	0.86
19	B₁	749	716	3.51	0.15	0.75	0.86
20	B₁	274	262	0.00	0.01	0.75	0.86
21	B₂	3142	3005	28.13	58.49	0.75	0.86
22	B₂	3057	2924	41.62	1.39	0.75	0.86
23	B₂	1501	1436	2.85	0.14	0.75	0.86
24	B₂	1412	1351	7.81	0.97	0.75	0.86
25	B₂	1364	1305	1.55	0.14	0.75	0.86
26	B₂	1084	1037	0.58	7.40	0.75	0.86
27	B₂	930	890	2.43	0.09	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.585
C2	0.000	1.268	-0.259
C3	0.000	-1.268	-0.259
H4	0.875	0.000	1.243
H5	-0.875	0.000	1.243
H6	0.000	2.166	0.363
H7	0.000	-2.166	0.363
H8	0.882	1.310	-0.904
H9	-0.882	1.310	-0.904
H10	-0.882	-1.310	-0.904
H11	0.882	-1.310	-0.904

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10	H11
C1		1.5225	1.5225	1.0949	1.0949	2.1775	2.1775	2.1704	2.1704	2.1704	2.1704
C2	1.5225		2.5352	2.1512	2.1512	1.0925	3.4895	1.0936	1.0936	2.7997	2.7997
C3	1.5225	2.5352		2.1512	2.1512	3.4895	1.0925	2.7997	2.7997	1.0936	1.0936
H4	1.0949	2.1512	2.1512		1.7495	2.4965	2.4965	2.5156	3.0681	3.0681	2.5156
H5	1.0949	2.1512	2.1512	1.7495		2.4965	2.4965	3.0681	2.5156	2.5156	3.0681
H6	2.1775	1.0925	3.4895	2.4965	2.4965		4.3323	1.7651	1.7651	3.8035	3.8035
H7	2.1775	3.4895	1.0925	2.4965	2.4965	4.3323		3.8035	3.8035	1.7651	1.7651
H8	2.1704	1.0936	2.7997	2.5156	3.0681	1.7651	3.8035		1.7632	3.1581	2.6201
H9	2.1704	1.0936	2.7997	3.0681	2.5156	1.7651	3.8035	1.7632		2.6201	3.1581
H10	2.1704	2.7997	1.0936	3.0681	2.5156	3.8035	1.7651	3.1581	2.6201		1.7632
H11	2.1704	2.7997	1.0936	2.5156	3.0681	3.8035	1.7651	2.6201	3.1581	1.7632

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.698	C1	C2	H8	111.061
C1	C2	H9	111.061	C1	C3	H7	111.698
C1	C3	H10	111.061	C1	C3	H11	111.061
C2	C1	C3	112.729	C2	C1	H4	109.458
C2	C1	H5	109.458	C3	C1	H4	109.458
C3	C1	H5	109.458	H4	C1	H5	106.059
H6	C2	H8	107.694	H6	C2	H9	107.694
H7	C3	H10	107.694	H7	C3	H11	107.694
H8	C2	H9	107.440	H10	C3	H11	107.440

All results from a given calculation for C₃H₈ (Propane)

using model chemistry: B1B95/6-31+G**

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	C	-0.209
2	C	-0.512
3	C	-0.512
4	H	0.153
5	H	0.153
6	H	0.156
7	H	0.156
8	H	0.154
9	H	0.154
10	H	0.154
11	H	0.154

<r²>	63.309
(<r²>)^1/2	7.957

All results from a given calculation for C3H8 (Propane)

using model chemistry: B1B95/6-31+G**

States and conformations

All results from a given calculation for C₃H₈ (Propane)