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	hartrees
Energy at 0K	-117.086738
Energy at 298.15K
HF Energy	-117.086738
Nuclear repulsion energy	70.866382

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'	3376	3074	22.10	61.08	0.62	0.76
2	A'	3300	3005	12.29	139.84	0.20	0.33
3	A'	3285	2991	22.07	39.77	0.18	0.30
4	A'	3245	2955	20.68	68.45	0.72	0.84
5	A'	3160	2877	34.41	190.62	0.03	0.05
6	A'	1843	1678	18.60	63.50	0.07	0.12
7	A'	1588	1446	14.68	2.35	0.63	0.77
8	A'	1555	1416	0.33	18.38	0.46	0.63
9	A'	1506	1372	1.00	2.04	0.42	0.59
10	A'	1418	1291	0.04	29.97	0.24	0.39
11	A'	1276	1162	0.30	1.50	0.66	0.79
12	A'	1009	919	2.86	0.05	0.74	0.85
13	A'	979	891	2.21	12.27	0.06	0.12
14	A'	452	412	1.20	2.42	0.37	0.54
15	A"	3213	2926	30.51	81.64	0.75	0.86
16	A"	1572	1432	6.51	4.03	0.75	0.86
17	A"	1162	1058	6.22	2.43	0.75	0.86
18	A"	1098	1000	8.91	0.95	0.75	0.86
19	A"	1054	960	61.07	5.76	0.75	0.86
20	A"	634	577	12.93	1.43	0.75	0.86
21	A"	218	199	0.40	0.69	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-1.135	-0.512	0.000
C2	0.000	0.472	0.000
C3	1.287	0.158	0.000
H4	1.621	-0.872	0.000
H5	2.052	0.922	0.000
H6	-0.279	1.521	0.000
H7	-0.770	-1.538	0.000
H8	-1.768	-0.371	0.879
H9	-1.768	-0.371	-0.879

	C1	C2	C3	H4	H5	H6	H7	H8	H9
C1		1.5025	2.5131	2.7794	3.4951	2.2060	1.0895	1.0922	1.0922
C2	1.5025		1.3249	2.1059	2.1010	1.0851	2.1532	2.1469	2.1469
C3	2.5131	1.3249		1.0828	1.0811	2.0760	2.6664	3.2227	3.2227
H4	2.7794	2.1059	1.0828		1.8449	3.0555	2.4820	3.5367	3.5367
H5	3.4951	2.1010	1.0811	1.8449		2.4071	3.7441	4.1278	4.1278
H6	2.2060	1.0851	2.0760	3.0555	2.4071		3.0987	2.5630	2.5630
H7	1.0895	2.1532	2.6664	2.4820	3.7441	3.0987		1.7697	1.7697
H8	1.0922	2.1469	3.2227	3.5367	4.1278	2.5630	1.7697		1.7578
H9	1.0922	2.1469	3.2227	3.5367	4.1278	2.5630	1.7697	1.7578

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.344	C1	C2	H6	116.042
C2	C1	H7	111.350	C2	C1	H8	110.677
C2	C1	H9	110.677	C2	C3	H4	121.679
C2	C3	H5	121.340	C3	C2	H6	118.614
H4	C3	H5	116.981	H7	C1	H8	108.421
H7	C1	H9	108.421	H8	C1	H9	107.158

All results from a given calculation for CH₂CHCH₃ (Propene)

using model chemistry: HF/aug-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	0.223
2	C	0.297
3	C	0.532
4	H	-0.286
5	H	-0.272
6	H	-0.386
7	H	-0.139
8	H	0.016
9	H	0.016

	x	y	z	Total
	-0.411	-0.049	0.000	0.414
CHELPG
AIM
ESP

	x	y	z
x	7.537	-0.035	0.000
y	-0.035	5.243	0.000
z	0.000	0.000	4.703

<r²>	55.278
(<r²>)^1/2	7.435

All results from a given calculation for CH2CHCH3 (Propene)

using model chemistry: HF/aug-cc-pVDZ

States and conformations

All results from a given calculation for CH₂CHCH₃ (Propene)