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	hartrees
Energy at 0K	-119.105074
Energy at 298.15K	-119.113435
HF Energy	-119.105074
Nuclear repulsion energy	82.263520

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3122	3013	43.28
2	A₁	3036	2930	4.69
3	A₁	3034	2928	46.38
4	A₁	1484	1432	4.52
5	A₁	1463	1411	0.07
6	A₁	1399	1350	1.67
7	A₁	1167	1126	1.45
8	A₁	891	859	1.14
9	A₁	363	350	0.15
10	A₂	3110	3001	0.00
11	A₂	1458	1407	0.00
12	A₂	1305	1260	0.00
13	A₂	903	872	0.00
14	A₂	225	217	0.00
15	B₁	3118	3009	83.23
16	B₁	3067	2959	6.85
17	B₁	1476	1425	12.65
18	B₁	1196	1154	0.47
19	B₁	752	725	4.38
20	B₁	276	266	0.00
21	B₂	3120	3011	24.28
22	B₂	3033	2927	37.46
23	B₂	1469	1417	1.34
24	B₂	1391	1343	5.80
25	B₂	1349	1302	3.18
26	B₂	1084	1046	0.49
27	B₂	923	891	2.09

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.582
C2	0.000	1.273	-0.258
C3	0.000	-1.273	-0.258
H4	0.881	0.000	1.249
H5	-0.881	0.000	1.249
H6	0.000	2.177	0.372
H7	0.000	-2.177	0.372
H8	0.888	1.322	-0.910
H9	-0.888	1.322	-0.910
H10	-0.888	-1.322	-0.910
H11	0.888	-1.322	-0.910

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10	H11
C1		1.5254	1.5254	1.1046	1.1046	2.1868	2.1868	2.1826	2.1826	2.1826	2.1826
C2	1.5254		2.5459	2.1605	2.1605	1.1016	3.5067	1.1030	1.1030	2.8190	2.8190
C3	1.5254	2.5459		2.1605	2.1605	3.5067	1.1016	2.8190	2.8190	1.1030	1.1030
H4	1.1046	2.1605	2.1605		1.7615	2.5066	2.5066	2.5316	3.0885	3.0885	2.5316
H5	1.1046	2.1605	2.1605	1.7615		2.5066	2.5066	3.0885	2.5316	2.5316	3.0885
H6	2.1868	1.1016	3.5067	2.5066	2.5066		4.3534	1.7786	1.7786	3.8303	3.8303
H7	2.1868	3.5067	1.1016	2.5066	2.5066	4.3534		3.8303	3.8303	1.7786	1.7786
H8	2.1826	1.1030	2.8190	2.5316	3.0885	1.7786	3.8303		1.7767	3.1851	2.6435
H9	2.1826	1.1030	2.8190	3.0885	2.5316	1.7786	3.8303	1.7767		2.6435	3.1851
H10	2.1826	2.8190	1.1030	3.0885	2.5316	3.8303	1.7786	3.1851	2.6435		1.7767
H11	2.1826	2.8190	1.1030	2.5316	3.0885	3.8303	1.7786	2.6435	3.1851	1.7767

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.686	C1	C2	H8	111.260
C1	C2	H9	111.260	C1	C3	H7	111.686
C1	C3	H10	111.260	C1	C3	H11	111.260
C2	C1	C3	113.129	C2	C1	H4	109.425
C2	C1	H5	109.425	C3	C1	H4	109.425
C3	C1	H5	109.425	H4	C1	H5	105.748
H6	C2	H8	107.561	H6	C2	H9	107.561
H7	C3	H10	107.561	H7	C3	H11	107.561
H8	C2	H9	107.296	H10	C3	H11	107.296

All results from a given calculation for C₃H₈ (Propane)

using model chemistry: B3PW91/cc-pVDZ

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	-0.127
2	C	-0.090
3	C	-0.090
4	H	0.036
5	H	0.036
6	H	0.038
7	H	0.038
8	H	0.040
9	H	0.040
10	H	0.040
11	H	0.040

<r²>	63.634
(<r²>)^1/2	7.977

All results from a given calculation for C3H8 (Propane)

using model chemistry: B3PW91/cc-pVDZ

States and conformations

All results from a given calculation for C₃H₈ (Propane)