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	hartrees
Energy at 0K	-157.161717
Energy at 298.15K	-157.169651
HF Energy	-157.161717
Nuclear repulsion energy	116.981035

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3246	3105	20.79
2	A	3165	3028	5.54
3	A	3145	3009	40.89
4	A	3139	3003	30.52
5	A	3131	2995	29.39
6	A	3087	2953	10.02
7	A	3056	2924	31.24
8	A	3035	2904	29.26
9	A	1741	1665	8.93
10	A	1532	1466	5.19
11	A	1523	1457	6.30
12	A	1505	1440	3.50
13	A	1471	1408	1.43
14	A	1430	1369	1.79
15	A	1359	1300	2.60
16	A	1327	1270	1.66
17	A	1302	1246	0.05
18	A	1210	1158	0.27
19	A	1103	1055	3.35
20	A	1047	1002	4.09
21	A	1033	989	8.69
22	A	993	950	3.58
23	A	936	896	43.19
24	A	870	833	2.04
25	A	800	765	3.54
26	A	654	626	9.06
27	A	432	413	0.80
28	A	313	300	0.49
29	A	236	225	0.03
30	A	108	103	0.08

Atom	x (Å)	y (Å)	z (Å)
C1	1.724	-0.245	-0.295
C2	0.540	0.519	0.308
C3	-0.720	-0.297	0.338
C4	-1.858	0.019	-0.278
H5	-0.667	-1.227	0.909
H6	1.520	-0.523	-1.335
H7	2.636	0.362	-0.276
H8	1.926	-1.168	0.263
H9	0.799	0.822	1.334
H10	0.365	1.445	-0.255
H11	-1.958	0.933	-0.861
H12	-2.736	-0.620	-0.223

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5331	2.5245	3.5918	2.8514	1.0955	1.0959	1.0966	2.1558	2.1685	3.9065	4.4765
C2	1.5331		1.5012	2.5191	2.2062	2.1790	2.1815	2.1838	1.1002	1.0973	2.7887	3.5094
C3	2.5245	1.5012		1.3327	1.0924	2.8046	3.4741	2.7859	2.1327	2.1358	2.1174	2.1184
C4	3.5918	2.5191	1.3327		2.0925	3.5811	4.5071	4.0023	3.2100	2.6415	1.0888	1.0873
H5	2.8514	2.2062	1.0924	2.0925		3.2117	3.8522	2.6731	2.5544	3.0916	3.0761	2.4355
H6	1.0955	2.1790	2.8046	3.5811	3.2117		1.7745	1.7697	3.0745	2.5241	3.7998	4.4004
H7	1.0959	2.1815	3.4741	4.5071	3.8522	1.7745		1.7705	2.4858	2.5153	4.6654	5.4615
H8	1.0966	2.1838	2.7859	4.0023	2.6731	1.7697	1.7705		2.5248	3.0866	4.5558	4.7194
H9	2.1558	1.1002	2.1327	3.2100	2.5544	3.0745	2.4858	2.5248		1.7616	3.5257	4.1233
H10	2.1685	1.0973	2.1358	2.6415	3.0916	2.5241	2.5153	3.0866	1.7616		2.4546	3.7261
H11	3.9065	2.7887	2.1174	1.0888	3.0761	3.7998	4.6654	4.5558	3.5257	2.4546		1.8506
H12	4.4765	3.5094	2.1184	1.0873	2.4355	4.4004	5.4615	4.7194	4.1233	3.7261	1.8506

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.605	C1	C2	H9	108.793
C1	C2	H10	109.948	C2	C1	H6	110.893
C2	C1	H7	111.066	C2	C1	H8	111.201
C2	C3	C4	125.377	C2	C3	H5	115.666
C3	C2	H9	109.163	C3	C2	H10	109.578
C3	C4	H11	121.630	C3	C4	H12	121.857
C4	C3	H5	118.953	H6	C1	H7	108.148
H6	C1	H8	107.669	H7	C1	H8	107.714
H9	C2	H10	106.566	H11	C4	H12	116.513

All results from a given calculation for CH₂CHCH₂CH₃ (1-Butene)

using model chemistry: B3PW91/6-31G*

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	-0.509
2	C	-0.355
3	C	-0.066
4	C	-0.389
5	H	0.151
6	H	0.176
7	H	0.168
8	H	0.167
9	H	0.171
10	H	0.167
11	H	0.158
12	H	0.162

	x	y	z	Total
	0.335	0.017	0.093	0.348
CHELPG
AIM
ESP

	x	y	z
x	8.261	0.021	0.974
y	0.021	5.553	-0.670
z	0.974	-0.670	5.078

<r²>	102.679
(<r²>)^1/2	10.133

All results from a given calculation for CH2CHCH2CH3 (1-Butene)

using model chemistry: B3PW91/6-31G*

States and conformations

All results from a given calculation for CH₂CHCH₂CH₃ (1-Butene)