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	hartrees
Energy at 0K	-119.159147
Energy at 298.15K	-119.167498
HF Energy	-119.159147
Nuclear repulsion energy	82.235774

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	3100	2989	58.00	103.60	0.58	0.73
2	A₁	3030	2921	21.71	279.68	0.00	0.00
3	A₁	3025	2917	35.37	122.53	0.16	0.27
4	A₁	1517	1462	6.10	2.43	0.75	0.86
5	A₁	1496	1443	0.05	22.22	0.72	0.83
6	A₁	1426	1375	3.04	0.98	0.18	0.30
7	A₁	1176	1134	1.11	1.56	0.24	0.39
8	A₁	872	841	0.77	12.06	0.23	0.37
9	A₁	367	354	0.04	0.38	0.26	0.41
10	A₂	3089	2978	0.00	9.78	0.75	0.86
11	A₂	1495	1441	0.00	19.15	0.75	0.86
12	A₂	1315	1268	0.00	6.57	0.75	0.86
13	A₂	911	878	0.00	0.03	0.75	0.86
14	A₂	222	214	0.00	0.02	0.75	0.86
15	B₁	3099	2988	107.68	37.20	0.75	0.86
16	B₁	3051	2941	5.76	160.96	0.75	0.86
17	B₁	1512	1458	16.07	0.00	0.75	0.86
18	B₁	1214	1170	0.12	0.00	0.75	0.86
19	B₁	752	725	3.07	0.15	0.75	0.86
20	B₁	272	262	0.00	0.01	0.75	0.86
21	B₂	3098	2987	31.84	60.99	0.75	0.86
22	B₂	3026	2917	43.85	1.38	0.75	0.86
23	B₂	1502	1448	2.79	0.14	0.75	0.86
24	B₂	1410	1360	5.44	0.85	0.75	0.86
25	B₂	1367	1318	3.60	0.09	0.75	0.86
26	B₂	1059	1021	0.91	7.77	0.75	0.86
27	B₂	932	898	1.66	0.22	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.586
C2	0.000	1.278	-0.260
C3	0.000	-1.278	-0.260
H4	0.878	0.000	1.247
H5	-0.878	0.000	1.247
H6	0.000	2.177	0.367
H7	0.000	-2.177	0.367
H8	0.884	1.324	-0.907
H9	-0.884	1.324	-0.907
H10	-0.884	-1.324	-0.907
H11	0.884	-1.324	-0.907

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10	H11
C1		1.5331	1.5331	1.0980	1.0980	2.1877	2.1877	2.1827	2.1827	2.1827	2.1827
C2	1.5331		2.5567	2.1618	2.1618	1.0956	3.5115	1.0967	1.0967	2.8233	2.8233
C3	1.5331	2.5567		2.1618	2.1618	3.5115	1.0956	2.8233	2.8233	1.0967	1.0967
H4	1.0980	2.1618	2.1618		1.7550	2.5061	2.5061	2.5277	3.0812	3.0812	2.5277
H5	1.0980	2.1618	2.1618	1.7550		2.5061	2.5061	3.0812	2.5277	2.5277	3.0812
H6	2.1877	1.0956	3.5115	2.5061	2.5061		4.3533	1.7702	1.7702	3.8285	3.8285
H7	2.1877	3.5115	1.0956	2.5061	2.5061	4.3533		3.8285	3.8285	1.7702	1.7702
H8	2.1827	1.0967	2.8233	2.5277	3.0812	1.7702	3.8285		1.7688	3.1837	2.6472
H9	2.1827	1.0967	2.8233	3.0812	2.5277	1.7702	3.8285	1.7688		2.6472	3.1837
H10	2.1827	2.8233	1.0967	3.0812	2.5277	3.8285	1.7702	3.1837	2.6472		1.7688
H11	2.1827	2.8233	1.0967	2.5277	3.0812	3.8285	1.7702	2.6472	3.1837	1.7688

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.566	C1	C2	H8	111.105
C1	C2	H9	111.105	C1	C3	H7	111.566
C1	C3	H10	111.105	C1	C3	H11	111.105
C2	C1	C3	112.983	C2	C1	H4	109.381
C2	C1	H5	109.381	C3	C1	H4	109.381
C3	C1	H5	109.381	H4	C1	H5	106.100
H6	C2	H8	107.694	H6	C2	H9	107.694
H7	C3	H10	107.694	H7	C3	H11	107.694
H8	C2	H9	107.489	H10	C3	H11	107.489

All results from a given calculation for C₃H₈ (Propane)

using model chemistry: B3LYP/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	-0.154
2	C	-0.488
3	C	-0.488
4	H	0.138
5	H	0.138
6	H	0.143
7	H	0.143
8	H	0.142
9	H	0.142
10	H	0.142
11	H	0.142

	x	y	z	Total
	0.000	0.000	0.086	0.086
CHELPG
AIM
ESP	0.004	0.000	0.059	0.059

<r²>	64.143
(<r²>)^1/2	8.009

All results from a given calculation for C3H8 (Propane)

using model chemistry: B3LYP/6-31+G**

States and conformations

All results from a given calculation for C₃H₈ (Propane)