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	hartrees
Energy at 0K	-155.944584
Energy at 298.15K
HF Energy	-155.944584
Nuclear repulsion energy	108.003269

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'	3284	3154	0.67	113.90	0.30	0.46
2	A'	3119	2996	20.50	87.91	0.72	0.84
3	A'	3038	2917	19.98	247.97	0.01	0.01
4	A'	3035	2914	90.21	53.82	0.53	0.69
5	A'	1878	1804	10.93	49.56	0.21	0.34
6	A'	1556	1495	9.87	17.37	0.39	0.56
7	A'	1512	1452	8.17	24.48	0.69	0.82
8	A'	1434	1377	0.47	19.31	0.58	0.74
9	A'	1207	1159	1.19	4.27	0.38	0.55
10	A'	1102	1059	11.05	1.37	0.29	0.45
11	A'	1081	1038	30.40	0.08	0.65	0.79
12	A'	987	948	3.01	9.98	0.51	0.67
13	A'	954	916	12.92	10.11	0.62	0.76
14	A'	684	656	0.21	16.65	0.59	0.74
15	A'	321	308	1.54	1.50	0.73	0.85
16	A"	3090	2967	1.50	87.91	0.75	0.86
17	A"	3088	2966	84.04	99.30	0.75	0.86
18	A"	1507	1447	6.96	18.74	0.75	0.86
19	A"	1138	1093	0.59	2.58	0.75	0.86
20	A"	1064	1022	1.34	4.09	0.75	0.86
21	A"	998	958	2.41	13.30	0.75	0.86
22	A"	732	703	25.91	1.21	0.75	0.86
23	A"	300	288	9.29	1.26	0.75	0.86
24	A"	160	153	0.44	0.36	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.180	0.000
C2	-0.031	-1.332	0.000
C3	1.158	-0.405	0.000
C4	-0.853	1.388	0.000
H5	-0.306	-1.873	0.913
H6	-0.306	-1.873	-0.913
H7	2.236	-0.344	0.000
H8	-0.255	2.306	0.000
H9	-1.508	1.399	-0.881
H10	-1.508	1.399	0.881

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.5117	1.2970	1.4792	2.2671	2.2671	2.2969	2.1414	2.1301	2.1301
C2	1.5117		1.5073	2.8416	1.0963	1.0963	2.4729	3.6445	3.2276	3.2276
C3	1.2970	1.5073		2.6941	2.2654	2.2654	1.0802	3.0567	3.3372	3.3372
C4	1.4792	2.8416	2.6941		3.4302	3.4302	3.5417	1.0953	1.0977	1.0977
H5	2.2671	1.0963	2.2654	3.4302		1.8253	3.1043	4.2775	3.9203	3.4861
H6	2.2671	1.0963	2.2654	3.4302	1.8253		3.1043	4.2775	3.4861	3.9203
H7	2.2969	2.4729	1.0802	3.5417	3.1043	3.1043		3.6369	4.2230	4.2230
H8	2.1414	3.6445	3.0567	1.0953	4.2775	4.2775	3.6369		1.7796	1.7796
H9	2.1301	3.2276	3.3372	1.0977	3.9203	3.4861	4.2230	1.7796		1.7618
H10	2.1301	3.2276	3.3372	1.0977	3.4861	3.9203	4.2230	1.7796	1.7618

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C3	50.887	H1	C2	C6	119.906
C2	C3	C6	24.743	C2	C3	C10	72.703
C2	C6	C3	35.133	C2	C6	H4	49.407
C2	C6	H5	33.640	C3	C2	C6	120.125
C3	C6	H4	51.662	C3	C6	H5	66.243
C3	C10	H7	9.447	C3	C10	H8	65.315
C3	C10	H9	74.694	H4	C6	H5	74.570
C6	C3	C10	86.585	H7	C10	H8	58.858
H7	C10	H9	77.960	H8	C10	H9	60.330

All results from a given calculation for C₄H₆ (1-Methylcyclopropene)

using model chemistry: B3LYP/6-31G*

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	0.179
2	C	-0.344
3	C	-0.183
4	C	-0.538
5	H	0.124
6	H	0.124
7	H	0.135
8	H	0.166
9	H	0.169
10	H	0.169

	x	y	z	Total
	-0.139	0.897	0.000	0.908
CHELPG	0.861	0.293	0.001	0.909
AIM
ESP	0.888	0.288	0.002	0.933

	x	y	z
x	6.501	-0.508	0.000
y	-0.508	6.835	0.000
z	0.000	0.000	4.185

<r²>	80.465
(<r²>)^1/2	8.970

All results from a given calculation for C4H6 (1-Methylcyclopropene)

using model chemistry: B3LYP/6-31G*

States and conformations

All results from a given calculation for C₄H₆ (1-Methylcyclopropene)