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	hartrees
Energy at 0K	-117.233329
Energy at 298.15K
HF Energy	-117.233329
Nuclear repulsion energy	70.714001

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3259	3095	17.02	56.14	0.62	0.76
2	A'	3180	3019	7.69	114.51	0.13	0.23
3	A'	3171	3011	18.31	21.79	0.29	0.45
4	A'	3144	2986	5.91	80.08	0.71	0.83
5	A'	3058	2904	17.49	130.18	0.03	0.06
6	A'	1740	1653	7.82	9.27	0.07	0.12
7	A'	1561	1482	17.02	19.20	0.72	0.84
8	A'	1503	1427	0.32	23.86	0.57	0.73
9	A'	1465	1391	9.00	12.76	0.61	0.76
10	A'	1373	1304	0.04	16.57	0.49	0.66
11	A'	1229	1167	1.80	3.73	0.74	0.85
12	A'	994	944	6.32	0.32	0.62	0.76
13	A'	933	886	2.52	4.24	0.19	0.33
14	A'	442	419	0.96	1.35	0.42	0.59
15	A"	3112	2955	17.57	91.56	0.75	0.86
16	A"	1551	1472	11.23	20.36	0.75	0.86
17	A"	1113	1057	0.66	0.99	0.75	0.86
18	A"	1053	1000	14.79	0.63	0.75	0.86
19	A"	977	928	63.03	0.70	0.75	0.86
20	A"	602	572	18.05	14.56	0.75	0.86
21	A"	200	190	0.73	2.37	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-1.136	-0.506	0.000
C2	0.000	0.480	0.000
C3	1.288	0.147	0.000
H4	1.605	-0.891	0.000
H5	2.071	0.897	0.000
H6	-0.282	1.532	0.000
H7	-0.763	-1.534	0.000
H8	-1.772	-0.367	0.883
H9	-1.772	-0.367	-0.883

	C1	C2	C3	H4	H5	H6	H7	H8	H9
C1		1.5037	2.5095	2.7675	3.5000	2.2089	1.0941	1.0972	1.0972
C2	1.5037		1.3299	2.1111	2.1127	1.0885	2.1537	2.1534	2.1534
C3	2.5095	1.3299		1.0861	1.0845	2.0925	2.6513	3.2256	3.2256
H4	2.7675	2.1111	1.0861		1.8483	3.0708	2.4531	3.5294	3.5294
H5	3.5000	2.1127	1.0845	1.8483		2.4368	3.7336	4.1408	4.1408
H6	2.2089	1.0885	2.0925	3.0708	2.4368		3.1031	2.5702	2.5702
H7	1.0941	2.1537	2.6513	2.4531	3.7336	3.1031		1.7776	1.7776
H8	1.0972	2.1534	3.2256	3.5294	4.1408	2.5702	1.7776		1.7663
H9	1.0972	2.1534	3.2256	3.5294	4.1408	2.5702	1.7776	1.7663

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.548	C1	C2	H6	115.962
C2	C1	H7	111.020	C2	C1	H8	110.811
C2	C1	H9	110.811	C2	C3	H4	121.483
C2	C3	H5	121.769	C3	C2	H6	119.489
H4	C3	H5	116.749	H7	C1	H8	108.433
H7	C1	H9	108.433	H8	C1	H9	107.205

All results from a given calculation for CH₂CHCH₃ (Propene)

using model chemistry: mPW1PW91/3-21G*

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	-0.676
2	C	-0.204
3	C	-0.425
4	H	0.204
5	H	0.209
6	H	0.214
7	H	0.222
8	H	0.228
9	H	0.228

	x	y	z	Total
	-0.347	-0.034	0.000	0.348
CHELPG
AIM
ESP

	x	y	z
x	6.273	-0.085	0.000
y	-0.085	4.230	0.000
z	0.000	0.000	2.429

<r²>	54.901
(<r²>)^1/2	7.410

All results from a given calculation for CH2CHCH3 (Propene)

using model chemistry: mPW1PW91/3-21G*

States and conformations

All results from a given calculation for CH₂CHCH₃ (Propene)