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	hartrees
Energy at 0K	-117.764025
Energy at 298.15K
HF Energy	-117.764025
Nuclear repulsion energy	70.413349

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'	3149	3121	20.41	76.06	0.62	0.76
2	A'	3065	3037	7.40	159.98	0.13	0.23
3	A'	3058	3030	35.78	18.15	0.42	0.59
4	A'	3039	3011	4.88	116.57	0.67	0.80
5	A'	2955	2928	23.79	187.19	0.03	0.06
6	A'	1666	1651	14.22	15.37	0.11	0.19
7	A'	1443	1430	15.92	10.00	0.64	0.78
8	A'	1396	1384	0.99	24.02	0.56	0.72
9	A'	1354	1341	3.14	6.52	0.69	0.82
10	A'	1283	1272	0.15	16.58	0.42	0.59
11	A'	1152	1142	0.47	1.46	0.75	0.86
12	A'	915	906	7.33	1.33	0.30	0.46
13	A'	910	902	0.55	2.91	0.13	0.23
14	A'	412	409	1.06	1.61	0.44	0.61
15	A"	3006	2979	20.35	102.88	0.75	0.86
16	A"	1429	1416	8.70	11.05	0.75	0.86
17	A"	1027	1017	1.13	0.55	0.75	0.86
18	A"	994	985	13.90	0.46	0.75	0.86
19	A"	893	885	42.96	0.55	0.75	0.86
20	A"	572	566	13.73	7.81	0.75	0.86
21	A"	204	202	0.63	1.66	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-1.141	-0.499	0.000
C2	0.000	0.475	0.000
C3	1.296	0.143	0.000
H4	1.617	-0.903	0.000
H5	2.082	0.902	0.000
H6	-0.272	1.538	0.000
H7	-0.784	-1.540	0.000
H8	-1.787	-0.356	0.884
H9	-1.787	-0.356	-0.884

	C1	C2	C3	H4	H5	H6	H7	H8	H9
C1		1.5004	2.5207	2.7875	3.5144	2.2146	1.1003	1.1034	1.1034
C2	1.5004		1.3381	2.1245	2.1252	1.0973	2.1615	2.1595	2.1595
C3	2.5207	1.3381		1.0945	1.0922	2.0989	2.6753	3.2456	3.2456
H4	2.7875	2.1245	1.0945		1.8642	3.0867	2.4831	3.5584	3.5584
H5	3.5144	2.1252	1.0922	1.8642		2.4385	3.7645	4.1627	4.1627
H6	2.2146	1.0973	2.0989	3.0867	2.4385		3.1197	2.5811	2.5811
H7	1.1003	2.1615	2.6753	2.4831	3.7645	3.1197		1.7852	1.7852
H8	1.1034	2.1595	3.2456	3.5584	4.1627	2.5811	1.7852		1.7674
H9	1.1034	2.1595	3.2456	3.5584	4.1627	2.5811	1.7852	1.7674

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.164	C1	C2	H6	116.115
C2	C1	H7	111.504	C2	C1	H8	111.150
C2	C1	H9	111.150	C2	C3	H4	121.381
C2	C3	H5	121.639	C3	C2	H6	118.721
H4	C3	H5	116.979	H7	C1	H8	108.208
H7	C1	H9	108.208	H8	C1	H9	106.420

All results from a given calculation for CH₂CHCH₃ (Propene)

using model chemistry: PBEPBE/6-311G**

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	-0.324
2	C	-0.162
3	C	-0.218
4	H	0.104
5	H	0.113
6	H	0.105
7	H	0.120
8	H	0.131
9	H	0.131

	x	y	z	Total
	-0.406	-0.035	0.000	0.408
CHELPG
AIM
ESP

	x	y	z
x	7.304	0.008	0.000
y	0.008	5.056	0.000
z	0.000	0.000	3.488

<r²>	55.575
(<r²>)^1/2	7.455

All results from a given calculation for CH2CHCH3 (Propene)

using model chemistry: PBEPBE/6-311G**

States and conformations

All results from a given calculation for CH₂CHCH₃ (Propene)