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	hartrees
Energy at 0K	-119.077994
Energy at 298.15K	-119.086424
HF Energy	-119.077994
Nuclear repulsion energy	82.302126

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	3143	55.73	84.88	0.61	0.76
2	A₁	3055	3055	7.06	239.04	0.06	0.11
3	A₁	3052	3052	47.29	74.16	0.03	0.06
4	A₁	1563	1563	8.55	6.10	0.73	0.85
5	A₁	1549	1549	0.00	50.19	0.75	0.86
6	A₁	1476	1476	5.72	2.35	0.73	0.85
7	A₁	1216	1216	2.36	4.78	0.55	0.71
8	A₁	899	899	1.26	11.79	0.27	0.43
9	A₁	385	385	0.22	0.26	0.09	0.17
10	A₂	3130	3130	0.00	5.97	0.75	0.86
11	A₂	1543	1543	0.00	43.94	0.75	0.86
12	A₂	1349	1349	0.00	15.83	0.75	0.86
13	A₂	952	952	0.00	0.05	0.75	0.86
14	A₂	219	219	0.00	0.00	0.75	0.86
15	B₁	3141	3141	109.54	34.43	0.75	0.86
16	B₁	3090	3090	5.21	152.46	0.75	0.86
17	B₁	1560	1560	18.42	0.11	0.75	0.86
18	B₁	1255	1255	0.67	0.84	0.75	0.86
19	B₁	784	784	5.76	0.18	0.75	0.86
20	B₁	274	274	0.00	0.01	0.75	0.86
21	B₂	3140	3140	31.62	56.06	0.75	0.86
22	B₂	3051	3051	39.86	2.74	0.75	0.86
23	B₂	1548	1548	4.33	0.28	0.75	0.86
24	B₂	1459	1459	9.24	4.63	0.75	0.86
25	B₂	1413	1413	1.97	1.00	0.75	0.86
26	B₂	1099	1099	1.28	6.72	0.75	0.86
27	B₂	970	970	4.21	0.55	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.591
C2	0.000	1.275	-0.262
C3	0.000	-1.275	-0.262
H4	0.879	0.000	1.249
H5	-0.879	0.000	1.249
H6	0.000	2.175	0.362
H7	0.000	-2.175	0.362
H8	0.885	1.311	-0.907
H9	-0.885	1.311	-0.907
H10	-0.885	-1.311	-0.907
H11	0.885	-1.311	-0.907

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10	H11
C1		1.5335	1.5335	1.0978	1.0978	2.1866	2.1866	2.1791	2.1791	2.1791	2.1791
C2	1.5335		2.5490	2.1630	2.1630	1.0951	3.5051	1.0965	1.0965	2.8082	2.8082
C3	1.5335	2.5490		2.1630	2.1630	3.5051	1.0951	2.8082	2.8082	1.0965	1.0965
H4	1.0978	2.1630	2.1630		1.7579	2.5075	2.5075	2.5236	3.0791	3.0791	2.5236
H5	1.0978	2.1630	2.1630	1.7579		2.5075	2.5075	3.0791	2.5236	2.5236	3.0791
H6	2.1866	1.0951	3.5051	2.5075	2.5075		4.3492	1.7725	1.7725	3.8138	3.8138
H7	2.1866	3.5051	1.0951	2.5075	2.5075	4.3492		3.8138	3.8138	1.7725	1.7725
H8	2.1791	1.0965	2.8082	2.5236	3.0791	1.7725	3.8138		1.7706	3.1638	2.6220
H9	2.1791	1.0965	2.8082	3.0791	2.5236	1.7725	3.8138	1.7706		2.6220	3.1638
H10	2.1791	2.8082	1.0965	3.0791	2.5236	3.8138	1.7725	3.1638	2.6220		1.7706
H11	2.1791	2.8082	1.0965	2.5236	3.0791	3.8138	1.7725	2.6220	3.1638	1.7706

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.490	C1	C2	H8	110.807
C1	C2	H9	110.807	C1	C3	H7	111.490
C1	C3	H10	110.807	C1	C3	H11	110.807
C2	C1	C3	112.429	C2	C1	H4	109.461
C2	C1	H5	109.461	C3	C1	H4	109.461
C3	C1	H5	109.461	H4	C1	H5	106.385
H6	C2	H8	107.950	H6	C2	H9	107.950
H7	C3	H10	107.950	H7	C3	H11	107.950
H8	C2	H9	107.688	H10	C3	H11	107.688

All results from a given calculation for C₃H₈ (Propane)

using model chemistry: wB97X-D/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	C	-0.290
2	C	-0.460
3	C	-0.460
4	H	0.150
5	H	0.150
6	H	0.153
7	H	0.153
8	H	0.151
9	H	0.151
10	H	0.151
11	H	0.151

<r²>	63.518
(<r²>)^1/2	7.970

All results from a given calculation for C3H8 (Propane)

using model chemistry: wB97X-D/6-31G

States and conformations

All results from a given calculation for C₃H₈ (Propane)